/projects/compbio/experiments/protein-predict/casp7/starter-directory/Make.main:725: SECONDARY_TARGET = T0301.t06.str2 mkdir -p decoys rm decoys/read-pdb+servers.under cd decoys; shopt -s nullglob ; for x in ../*.ts-submitted* ; do echo ReadConformPDB $x >> read-pdb+servers.under ; done cd decoys; shopt -s nullglob ; for x in *.pdb* ; do echo ReadConformPDB $x >> read-pdb+servers.under ; done cd decoys; shopt -s nullglob ; for x in ../*mer/decoys/*.pdb* ; \ do echo ReadConformPDB $x chain A >> read-pdb+servers.under ; \ y=${x#../} ;\ z=${y/decoys} ;\ a=${z/T0301.} ;\ b=${a%.gz} ;\ c=${b%.pdb} ;\ echo NameConform $c >> read-pdb+servers.under ; \ done cd decoys; shopt -s nullglob ; for x in servers/*.pdb.gz ; do \ echo ReadConformPDB $x >> read-pdb+servers.under ; \ y=${x%.pdb.gz} ; \ z=${y#servers/} ; \ echo NameConform $z >> read-pdb+servers.under ; \ echo SCWRLConform >> read-pdb+servers.under ; \ echo NameConform $z-scwrl >> read-pdb+servers.under ; \ done chgrp protein decoys/read-pdb+servers.under chmod g+w decoys/read-pdb+servers.under rm -f decoys/evaluate.rdb sed -e s/XXX0000/T0301/ -e s/START_COL/1/ \ -e s/REAL_PDB/2h9fA/ \ -e s/_domain// \ -e s/read-pdb/read-pdb+servers/ \ -e 's/include COSTFCN.costfcn//' \ -e s/.COSTFCN// \ < /projects/compbio/experiments/protein-predict/casp7/starter-directory/evaluate.under \ | nice -2 /projects/compbio/programs/undertaker/undertaker # command:# Seed set to 1174563225 # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/atoms-inputs/ # command:# reading monomeric-50pc.atoms # trans (non-proline) backbone unit: # CA= -2.2088 1.0126 -0.0031 # O= -0.1499 2.2440 0.0017 # C= -0.6889 1.1368 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4581 0.0000 0.0000 # cis backbone unit: # CA= -0.1462 2.4515 0.0018 # O= -2.0272 0.9713 0.0022 # C= -0.8006 1.0755 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4659 0.0000 0.0000 # trans backbone unit before proline: # CA= -2.2099 1.0634 -0.0014 # O= -0.1233 2.2459 0.0075 # C= -0.6871 1.1518 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4660 0.0000 0.0000 # After reading monomeric-50pc.atoms have 448 chains in training database # Count of chains,residues,atoms: 448,112605,876684 # 109826 residues have no bad marker # 665 residues lack atoms needed to compute omega # 322 residues have cis peptide # number of each bad type: # NON_STANDARD_RESIDUE 6 # HAS_OXT 325 # TOO_MANY_ATOMS 1 # TOO_FEW_ATOMS 523 # HAS_UNKNOWN_ATOMS 2 # HAS_DUPLICATE_ATOMS 0 # CHAIN_BREAK_BEFORE 208 # NON_PLANAR_PEPTIDE 143 # BAD_PEPTIDE 1959 # Note: may sum to more than number of residues, # because one residue may have multiple problems # command:# Reading rotamer library from dunbrack-1332.rot # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/spots/ # command:# ReadAtomType exp-pdb.types Read AtomType exp-pdb with 49 types. # command:# ReadClashTable exp-pdb-2191-2symm.clash # Read ClashTable exp-pdb-2191-2symm checking bonds symmetric at MaxSep 2 # command:# command:CPU_time= 5.81012 sec, elapsed time= 5.89952 sec) # command:# Reading spots from monomeric-50pc-dry-5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-5.hist # created burial cost function dry5 with radius 5 with spots at monomeric-50pc-dry-5.spot # command:# Reading spots from monomeric-50pc-wet-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-wet-6.5.hist # created burial cost function wet6.5 with radius 6.5 with spots at monomeric-50pc-wet-6.5.spot # command:# Reading spots from monomeric-50pc-dry-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-6.5.hist # created burial cost function dry6.5 with radius 6.5 with spots at monomeric-50pc-dry-6.5.spot # command:# Reading spots from monomeric-50pc-generic-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-generic-6.5.hist # created burial cost function gen6.5 with radius 6.5 with spots at monomeric-50pc-generic-6.5.spot # command:# Reading spots from near-backbone-center.spot # reading histogram from smoothed-near-backbone-2spot.hist # Reading spots from near-backbone-count.spot # created burial cost function near_backbone with radius 9.65 with spots at near-backbone-center.spot counting only near-backbone-count.spot # command:# Reading spots from way-back-center.spot # reading histogram from smoothed-way-back-2spot.hist # Reading spots from way-back-count.spot # created burial cost function way_back with radius 8.9 with spots at way-back-center.spot counting only way-back-count.spot # command:# Reading spots from monomeric-50pc-dry-8.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-8.hist # created burial cost function dry8 with radius 8 with spots at monomeric-50pc-dry-8.spot # command:# Reading spots from monomeric-50pc-dry-10.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-10.hist # created burial cost function dry10 with radius 10 with spots at monomeric-50pc-dry-10.spot # command:# Reading spots from monomeric-50pc-dry-12.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-12.hist # created burial cost function dry12 with radius 12 with spots at monomeric-50pc-dry-12.spot # command:# reading histogram from dunbrack-2191-alpha.hist # created alpha cost function alpha with offset 0 and 360 bins # command:# reading histogram from dunbrack-2191-alpha-1.hist # created alpha cost function alpha_prev with offset -1 and 360 bins # command:# Prefix for input files set to /projects/compbio/lib/alphabet/ # command:# Read 3 alphabets from alpha.alphabet # command:CPU_time= 5.88811 sec, elapsed time= 5.99944 sec) # command:# Prefix for input files set to # command:# Making conformation for sequence T0301 numbered 1 through 395 Created new target T0301 from T0301.a2m # command:# command:# No conformations to remove in PopConform # command:# cleared Id set # command:# command:2h9fA expands to /projects/compbio/data/pdb/2h9f.pdb.gz 2h9fA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 323, because occupancy 5.0000000e-01 <= existing 0.500 in 2h9fA Skipped atom 327, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 329, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 331, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 333, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 335, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 337, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 339, because occupancy 0.500 <= existing 0.500 in 2h9fA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 369, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 373, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 375, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 377, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 379, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 381, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 383, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 385, because occupancy 0.500 <= existing 0.500 in 2h9fA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 534, because occupancy 0.300 <= existing 0.700 in 2h9fA Skipped atom 538, because occupancy 0.300 <= existing 0.700 in 2h9fA Skipped atom 540, because occupancy 0.300 <= existing 0.700 in 2h9fA Skipped atom 713, because occupancy 0.300 <= existing 0.700 in 2h9fA Skipped atom 717, because occupancy 0.300 <= existing 0.700 in 2h9fA Skipped atom 719, because occupancy 0.300 <= existing 0.700 in 2h9fA Skipped atom 891, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 895, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 897, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 899, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 901, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 903, because occupancy 0.500 <= existing 0.500 in 2h9fA Skipped atom 905, because occupancy 0.500 <= existing 0.500 in 2h9fA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Read 391 residues and 2894 atoms. # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# Saving current conformation as real # command:# Prefix for output files set to decoys/ # command:# SetRealCost created real_cost = # ( 50 * real_hbond + 50 * real_hbond_u + 50 * decoy_hbond + 50 * decoy_hbond_u + 10 * real_NO_hbond + 10 * real_NO_hbond_u + 10 * decoy_NO_hbond + 10 * decoy_NO_hbond_u + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) # command:# SetCost created cost = # ) # command:CPU_time= 8.16076 sec, elapsed time= 8.33407 sec) # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file model1.ts-submitted looking for model 1 # choosing archetypes in rotamer library # Found a chain break before 386 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -27.2379 # GDT_score(maxd=8,maxw=2.9)= -25.2389 # GDT_score(maxd=8,maxw=3.2)= -23.6072 # GDT_score(maxd=8,maxw=3.5)= -22.1284 # GDT_score(maxd=10,maxw=3.8)= -25.7604 # GDT_score(maxd=10,maxw=4)= -24.7631 # GDT_score(maxd=10,maxw=4.2)= -23.8087 # GDT_score(maxd=12,maxw=4.3)= -27.4719 # GDT_score(maxd=12,maxw=4.5)= -26.4544 # GDT_score(maxd=12,maxw=4.7)= -25.4989 # GDT_score(maxd=14,maxw=5.2)= -26.5847 # GDT_score(maxd=14,maxw=5.5)= -25.2922 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 4457.000 rmsd (weighted)= 13.303 (unweighted)= 18.823 superimposing iter= 1 total_weight= 9838.294 rmsd (weighted)= 6.680 (unweighted)= 18.990 superimposing iter= 2 total_weight= 4780.388 rmsd (weighted)= 5.079 (unweighted)= 19.108 superimposing iter= 3 total_weight= 3462.508 rmsd (weighted)= 4.598 (unweighted)= 19.158 superimposing iter= 4 total_weight= 3089.207 rmsd (weighted)= 4.418 (unweighted)= 19.180 superimposing iter= 5 total_weight= 2989.608 rmsd (weighted)= 4.319 (unweighted)= 19.191 # command:# Prefix for output files set to decoys/ # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_164148384.pdb -s /var/tmp/to_scwrl_164148384.seq -o /var/tmp/from_scwrl_164148384.pdb > /var/tmp/scwrl_164148384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_164148384.pdb # conformation set from SCWRL output # command:# naming current conformation model1-scwrl # command:# ReadConformPDB reading from PDB file model2.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -25.3197 # GDT_score(maxd=8,maxw=2.9)= -23.2223 # GDT_score(maxd=8,maxw=3.2)= -21.8206 # GDT_score(maxd=8,maxw=3.5)= -20.4653 # GDT_score(maxd=10,maxw=3.8)= -23.8463 # GDT_score(maxd=10,maxw=4)= -22.8619 # GDT_score(maxd=10,maxw=4.2)= -21.9375 # GDT_score(maxd=12,maxw=4.3)= -25.7209 # GDT_score(maxd=12,maxw=4.5)= -24.7268 # GDT_score(maxd=12,maxw=4.7)= -23.7961 # GDT_score(maxd=14,maxw=5.2)= -25.1049 # GDT_score(maxd=14,maxw=5.5)= -23.8751 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_374721289.pdb -s /var/tmp/to_scwrl_374721289.seq -o /var/tmp/from_scwrl_374721289.pdb > /var/tmp/scwrl_374721289.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_374721289.pdb # conformation set from SCWRL output # command:# naming current conformation model2-scwrl # command:# ReadConformPDB reading from PDB file model3.ts-submitted looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -28.0051 # GDT_score(maxd=8,maxw=2.9)= -26.8239 # GDT_score(maxd=8,maxw=3.2)= -25.0396 # GDT_score(maxd=8,maxw=3.5)= -23.4283 # GDT_score(maxd=10,maxw=3.8)= -26.6665 # GDT_score(maxd=10,maxw=4)= -25.5872 # GDT_score(maxd=10,maxw=4.2)= -24.5742 # GDT_score(maxd=12,maxw=4.3)= -28.2179 # GDT_score(maxd=12,maxw=4.5)= -27.1483 # GDT_score(maxd=12,maxw=4.7)= -26.138 # GDT_score(maxd=14,maxw=5.2)= -27.2086 # GDT_score(maxd=14,maxw=5.5)= -25.8565 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_608397868.pdb -s /var/tmp/to_scwrl_608397868.seq -o /var/tmp/from_scwrl_608397868.pdb > /var/tmp/scwrl_608397868.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_608397868.pdb # conformation set from SCWRL output # command:# naming current conformation model3-scwrl # command:# ReadConformPDB reading from PDB file model4.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# fraction of real conformation used = 0.465473 # GDT_score = -18.734 # GDT_score(maxd=8,maxw=2.9)= -18.5176 # GDT_score(maxd=8,maxw=3.2)= -17.3881 # GDT_score(maxd=8,maxw=3.5)= -16.3735 # GDT_score(maxd=10,maxw=3.8)= -17.9839 # GDT_score(maxd=10,maxw=4)= -17.3085 # GDT_score(maxd=10,maxw=4.2)= -16.6735 # GDT_score(maxd=12,maxw=4.3)= -18.4868 # GDT_score(maxd=12,maxw=4.5)= -17.8369 # GDT_score(maxd=12,maxw=4.7)= -17.2175 # GDT_score(maxd=14,maxw=5.2)= -17.4515 # GDT_score(maxd=14,maxw=5.5)= -16.6107 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2046885194.pdb -s /var/tmp/to_scwrl_2046885194.seq -o /var/tmp/from_scwrl_2046885194.pdb > /var/tmp/scwrl_2046885194.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2046885194.pdb # conformation set from SCWRL output # command:# naming current conformation model4-scwrl # command:# ReadConformPDB reading from PDB file model5.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# fraction of real conformation used = 0.547315 # GDT_score = -21.6752 # GDT_score(maxd=8,maxw=2.9)= -21.2112 # GDT_score(maxd=8,maxw=3.2)= -19.9635 # GDT_score(maxd=8,maxw=3.5)= -18.7774 # GDT_score(maxd=10,maxw=3.8)= -20.6903 # GDT_score(maxd=10,maxw=4)= -19.9013 # GDT_score(maxd=10,maxw=4.2)= -19.1485 # GDT_score(maxd=12,maxw=4.3)= -21.2012 # GDT_score(maxd=12,maxw=4.5)= -20.4354 # GDT_score(maxd=12,maxw=4.7)= -19.7079 # GDT_score(maxd=14,maxw=5.2)= -19.9157 # GDT_score(maxd=14,maxw=5.5)= -18.9561 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_431873460.pdb -s /var/tmp/to_scwrl_431873460.seq -o /var/tmp/from_scwrl_431873460.pdb > /var/tmp/scwrl_431873460.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_431873460.pdb # conformation set from SCWRL output # command:# naming current conformation model5-scwrl # command:# Prefix for input files set to decoys/ # command:# ReadConformPDB reading from PDB file T0301.try1-opt2.pdb looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -26.5985 # GDT_score(maxd=8,maxw=2.9)= -24.862 # GDT_score(maxd=8,maxw=3.2)= -23.2965 # GDT_score(maxd=8,maxw=3.5)= -21.8632 # GDT_score(maxd=10,maxw=3.8)= -25.2381 # GDT_score(maxd=10,maxw=4)= -24.262 # GDT_score(maxd=10,maxw=4.2)= -23.3454 # GDT_score(maxd=12,maxw=4.3)= -27.0619 # GDT_score(maxd=12,maxw=4.5)= -26.0758 # GDT_score(maxd=12,maxw=4.7)= -25.1336 # GDT_score(maxd=14,maxw=5.2)= -26.3195 # GDT_score(maxd=14,maxw=5.5)= -25.0238 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 4457.000 rmsd (weighted)= 13.445 (unweighted)= 18.984 superimposing iter= 1 total_weight= 9208.704 rmsd (weighted)= 7.094 (unweighted)= 19.159 superimposing iter= 2 total_weight= 4041.452 rmsd (weighted)= 5.921 (unweighted)= 19.300 superimposing iter= 3 total_weight= 3193.561 rmsd (weighted)= 5.599 (unweighted)= 19.408 superimposing iter= 4 total_weight= 3077.322 rmsd (weighted)= 5.405 (unweighted)= 19.490 superimposing iter= 5 total_weight= 3021.978 rmsd (weighted)= 5.270 (unweighted)= 19.554 # command:# Prefix for output files set to decoys/ # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 1 WARNING: atoms too close: (T0301)S19.C and (T0301)G21.C only 0.000 apart, marking (T0301)G21.C as missing WARNING: atoms too close: (T0301)K20.N and (T0301)V22.N only 0.000 apart, marking (T0301)K20.N as missing WARNING: atoms too close: (T0301)K20.CA and (T0301)V22.CA only 0.000 apart, marking (T0301)K20.CA as missing WARNING: atoms too close: (T0301)F44.C and (T0301)S50.C only 0.000 apart, marking (T0301)S50.C as missing WARNING: atoms too close: (T0301)M45.N and (T0301)P51.N only 0.000 apart, marking (T0301)M45.N as missing WARNING: atoms too close: (T0301)M45.CA and (T0301)P51.CA only 0.000 apart, marking (T0301)M45.CA as missing WARNING: atoms too close: (T0301)I58.C and (T0301)T68.C only 0.000 apart, marking (T0301)T68.C as missing WARNING: atoms too close: (T0301)D59.N and (T0301)S69.N only 0.000 apart, marking (T0301)D59.N as missing WARNING: atoms too close: (T0301)D59.CA and (T0301)S69.CA only 0.000 apart, marking (T0301)D59.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)S92.C only 0.000 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)I93.N only 0.000 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.000 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.000 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)P123.C and (T0301)D129.C only 0.000 apart, marking (T0301)D129.C as missing WARNING: atoms too close: (T0301)A124.N and (T0301)G130.N only 0.000 apart, marking (T0301)A124.N as missing WARNING: atoms too close: (T0301)A124.CA and (T0301)G130.CA only 0.000 apart, marking (T0301)A124.CA as missing WARNING: atoms too close: (T0301)V149.C and (T0301)T168.C only 0.000 apart, marking (T0301)T168.C as missing WARNING: atoms too close: (T0301)P150.N and (T0301)F169.N only 0.000 apart, marking (T0301)P150.N as missing WARNING: atoms too close: (T0301)P150.CA and (T0301)F169.CA only 0.000 apart, marking (T0301)P150.CA as missing WARNING: atoms too close: (T0301)G189.C and (T0301)I191.C only 0.000 apart, marking (T0301)I191.C as missing WARNING: atoms too close: (T0301)A190.N and (T0301)F192.N only 0.000 apart, marking (T0301)A190.N as missing WARNING: atoms too close: (T0301)A190.CA and (T0301)F192.CA only 0.000 apart, marking (T0301)A190.CA as missing WARNING: atoms too close: (T0301)V281.C and (T0301)G292.C only 0.000 apart, marking (T0301)G292.C as missing WARNING: atoms too close: (T0301)A282.N and (T0301)K293.N only 0.000 apart, marking (T0301)A282.N as missing WARNING: atoms too close: (T0301)A282.CA and (T0301)K293.CA only 0.000 apart, marking (T0301)A282.CA as missing WARNING: atoms too close: (T0301)L312.C and (T0301)H313.C only 0.000 apart, marking (T0301)H313.C as missing WARNING: atoms too close: (T0301)H313.N and (T0301)H314.N only 0.000 apart, marking (T0301)H313.N as missing WARNING: atoms too close: (T0301)H313.CA and (T0301)H314.CA only 0.000 apart, marking (T0301)H313.CA as missing WARNING: atoms too close: (T0301)A328.C and (T0301)A338.C only 0.000 apart, marking (T0301)A338.C as missing WARNING: atoms too close: (T0301)A329.N and (T0301)A339.N only 0.000 apart, marking (T0301)A329.N as missing WARNING: atoms too close: (T0301)A329.CA and (T0301)A339.CA only 0.000 apart, marking (T0301)A329.CA as missing WARNING: atoms too close: (T0301)V358.C and (T0301)A360.C only 0.000 apart, marking (T0301)A360.C as missing WARNING: atoms too close: (T0301)G359.N and (T0301)E361.N only 0.000 apart, marking (T0301)G359.N as missing WARNING: atoms too close: (T0301)G359.CA and (T0301)E361.CA only 0.000 apart, marking (T0301)G359.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align1 # command:# fraction of real conformation used = 0.621483 # GDT_score = -19.757 # GDT_score(maxd=8,maxw=2.9)= -18.1851 # GDT_score(maxd=8,maxw=3.2)= -17.1769 # GDT_score(maxd=8,maxw=3.5)= -16.2057 # GDT_score(maxd=10,maxw=3.8)= -18.5358 # GDT_score(maxd=10,maxw=4)= -17.852 # GDT_score(maxd=10,maxw=4.2)= -17.1893 # GDT_score(maxd=12,maxw=4.3)= -19.6871 # GDT_score(maxd=12,maxw=4.5)= -18.9822 # GDT_score(maxd=12,maxw=4.7)= -18.316 # GDT_score(maxd=14,maxw=5.2)= -19.0655 # GDT_score(maxd=14,maxw=5.5)= -18.2069 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 2 WARNING: atoms too close: (T0301)G17.C and (T0301)S19.C only 0.000 apart, marking (T0301)S19.C as missing WARNING: atoms too close: (T0301)T18.N and (T0301)K20.N only 0.000 apart, marking (T0301)T18.N as missing WARNING: atoms too close: (T0301)T18.CA and (T0301)K20.CA only 0.000 apart, marking (T0301)T18.CA as missing WARNING: atoms too close: (T0301)F44.C and (T0301)S50.C only 0.000 apart, marking (T0301)S50.C as missing WARNING: atoms too close: (T0301)M45.N and (T0301)P51.N only 0.000 apart, marking (T0301)M45.N as missing WARNING: atoms too close: (T0301)M45.CA and (T0301)P51.CA only 0.000 apart, marking (T0301)M45.CA as missing WARNING: atoms too close: (T0301)I58.C and (T0301)T68.C only 0.000 apart, marking (T0301)T68.C as missing WARNING: atoms too close: (T0301)D59.N and (T0301)S69.N only 0.000 apart, marking (T0301)D59.N as missing WARNING: atoms too close: (T0301)D59.CA and (T0301)S69.CA only 0.000 apart, marking (T0301)D59.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)S92.C only 0.000 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)I93.N only 0.000 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.000 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.000 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)P123.C and (T0301)D129.C only 0.000 apart, marking (T0301)D129.C as missing WARNING: atoms too close: (T0301)A124.N and (T0301)G130.N only 0.000 apart, marking (T0301)A124.N as missing WARNING: atoms too close: (T0301)A124.CA and (T0301)G130.CA only 0.000 apart, marking (T0301)A124.CA as missing WARNING: atoms too close: (T0301)R135.C and (T0301)A139.C only 0.000 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)I136.N and (T0301)N140.N only 0.000 apart, marking (T0301)I136.N as missing WARNING: atoms too close: (T0301)I136.CA and (T0301)N140.CA only 0.000 apart, marking (T0301)I136.CA as missing WARNING: atoms too close: (T0301)V149.C and (T0301)T168.C only 0.000 apart, marking (T0301)T168.C as missing WARNING: atoms too close: (T0301)P150.N and (T0301)F169.N only 0.000 apart, marking (T0301)P150.N as missing WARNING: atoms too close: (T0301)P150.CA and (T0301)F169.CA only 0.000 apart, marking (T0301)P150.CA as missing WARNING: atoms too close: (T0301)G189.C and (T0301)I191.C only 0.000 apart, marking (T0301)I191.C as missing WARNING: atoms too close: (T0301)A190.N and (T0301)F192.N only 0.000 apart, marking (T0301)A190.N as missing WARNING: atoms too close: (T0301)A190.CA and (T0301)F192.CA only 0.000 apart, marking (T0301)A190.CA as missing WARNING: atoms too close: (T0301)A282.C and (T0301)K293.C only 0.000 apart, marking (T0301)K293.C as missing WARNING: atoms too close: (T0301)P283.N and (T0301)L294.N only 0.000 apart, marking (T0301)P283.N as missing WARNING: atoms too close: (T0301)P283.CA and (T0301)L294.CA only 0.000 apart, marking (T0301)P283.CA as missing WARNING: atoms too close: (T0301)G298.C and (T0301)I300.C only 0.000 apart, marking (T0301)I300.C as missing WARNING: atoms too close: (T0301)D299.N and (T0301)D301.N only 0.000 apart, marking (T0301)D299.N as missing WARNING: atoms too close: (T0301)D299.CA and (T0301)D301.CA only 0.000 apart, marking (T0301)D299.CA as missing WARNING: atoms too close: (T0301)P331.C and (T0301)G341.C only 0.000 apart, marking (T0301)G341.C as missing WARNING: atoms too close: (T0301)G332.N and (T0301)G342.N only 0.000 apart, marking (T0301)G332.N as missing WARNING: atoms too close: (T0301)G332.CA and (T0301)G342.CA only 0.000 apart, marking (T0301)G332.CA as missing WARNING: atoms too close: (T0301)V358.C and (T0301)A360.C only 0.000 apart, marking (T0301)A360.C as missing WARNING: atoms too close: (T0301)G359.N and (T0301)E361.N only 0.000 apart, marking (T0301)G359.N as missing WARNING: atoms too close: (T0301)G359.CA and (T0301)E361.CA only 0.000 apart, marking (T0301)G359.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align2 # command:# fraction of real conformation used = 0.634271 # GDT_score = -21.6113 # GDT_score(maxd=8,maxw=2.9)= -19.7632 # GDT_score(maxd=8,maxw=3.2)= -18.6906 # GDT_score(maxd=8,maxw=3.5)= -17.6681 # GDT_score(maxd=10,maxw=3.8)= -20.1463 # GDT_score(maxd=10,maxw=4)= -19.4352 # GDT_score(maxd=10,maxw=4.2)= -18.7579 # GDT_score(maxd=12,maxw=4.3)= -21.3738 # GDT_score(maxd=12,maxw=4.5)= -20.6498 # GDT_score(maxd=12,maxw=4.7)= -19.9715 # GDT_score(maxd=14,maxw=5.2)= -20.7653 # GDT_score(maxd=14,maxw=5.5)= -19.7719 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 3 WARNING: atoms too close: (T0301)F24.C and (T0301)R25.C only 0.000 apart, marking (T0301)R25.C as missing WARNING: atoms too close: (T0301)R25.N and (T0301)L26.N only 0.000 apart, marking (T0301)R25.N as missing WARNING: atoms too close: (T0301)R25.CA and (T0301)L26.CA only 0.000 apart, marking (T0301)R25.CA as missing WARNING: atoms too close: (T0301)E31.C and (T0301)S32.C only 0.000 apart, marking (T0301)S32.C as missing WARNING: atoms too close: (T0301)S32.N and (T0301)C33.N only 0.000 apart, marking (T0301)S32.N as missing WARNING: atoms too close: (T0301)S32.CA and (T0301)C33.CA only 0.000 apart, marking (T0301)S32.CA as missing WARNING: atoms too close: (T0301)H57.C and (T0301)S69.C only 0.000 apart, marking (T0301)S69.C as missing WARNING: atoms too close: (T0301)I58.N and (T0301)K70.N only 0.000 apart, marking (T0301)I58.N as missing WARNING: atoms too close: (T0301)I58.CA and (T0301)K70.CA only 0.000 apart, marking (T0301)I58.CA as missing WARNING: atoms too close: (T0301)V91.C and (T0301)F97.C only 0.000 apart, marking (T0301)F97.C as missing WARNING: atoms too close: (T0301)S92.N and (T0301)V98.N only 0.000 apart, marking (T0301)S92.N as missing WARNING: atoms too close: (T0301)S92.CA and (T0301)V98.CA only 0.000 apart, marking (T0301)S92.CA as missing WARNING: atoms too close: (T0301)A124.C and (T0301)I126.C only 0.000 apart, marking (T0301)I126.C as missing WARNING: atoms too close: (T0301)R125.N and (T0301)P127.N only 0.000 apart, marking (T0301)R125.N as missing WARNING: atoms too close: (T0301)R125.CA and (T0301)P127.CA only 0.000 apart, marking (T0301)R125.CA as missing WARNING: atoms too close: (T0301)Q138.C and (T0301)N140.C only 0.000 apart, marking (T0301)N140.C as missing WARNING: atoms too close: (T0301)A139.N and (T0301)I141.N only 0.000 apart, marking (T0301)A139.N as missing WARNING: atoms too close: (T0301)A139.CA and (T0301)I141.CA only 0.000 apart, marking (T0301)A139.CA as missing WARNING: atoms too close: (T0301)T159.C and (T0301)A171.C only 0.000 apart, marking (T0301)A171.C as missing WARNING: atoms too close: (T0301)G160.N and (T0301)A172.N only 0.000 apart, marking (T0301)G160.N as missing WARNING: atoms too close: (T0301)G160.CA and (T0301)A172.CA only 0.000 apart, marking (T0301)G160.CA as missing WARNING: atoms too close: (T0301)E234.C and (T0301)I239.C only 0.000 apart, marking (T0301)I239.C as missing WARNING: atoms too close: (T0301)L235.N and (T0301)N240.N only 0.000 apart, marking (T0301)L235.N as missing WARNING: atoms too close: (T0301)L235.CA and (T0301)N240.CA only 0.000 apart, marking (T0301)L235.CA as missing WARNING: atoms too close: (T0301)L262.C and (T0301)I263.C only 0.000 apart, marking (T0301)I263.C as missing WARNING: atoms too close: (T0301)I263.N and (T0301)K264.N only 0.000 apart, marking (T0301)I263.N as missing WARNING: atoms too close: (T0301)I263.CA and (T0301)K264.CA only 0.000 apart, marking (T0301)I263.CA as missing WARNING: atoms too close: (T0301)D286.C and (T0301)A290.C only 0.000 apart, marking (T0301)A290.C as missing WARNING: atoms too close: (T0301)Y287.N and (T0301)S291.N only 0.000 apart, marking (T0301)Y287.N as missing WARNING: atoms too close: (T0301)Y287.CA and (T0301)S291.CA only 0.000 apart, marking (T0301)Y287.CA as missing WARNING: atoms too close: (T0301)K293.C and (T0301)D299.C only 0.000 apart, marking (T0301)D299.C as missing WARNING: atoms too close: (T0301)L294.N and (T0301)I300.N only 0.000 apart, marking (T0301)L294.N as missing WARNING: atoms too close: (T0301)L294.CA and (T0301)I300.CA only 0.000 apart, marking (T0301)L294.CA as missing WARNING: atoms too close: (T0301)L334.C and (T0301)G341.C only 0.000 apart, marking (T0301)G341.C as missing WARNING: atoms too close: (T0301)V335.N and (T0301)G342.N only 0.000 apart, marking (T0301)V335.N as missing WARNING: atoms too close: (T0301)V335.CA and (T0301)G342.CA only 0.000 apart, marking (T0301)V335.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align3 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 4 WARNING: atoms too close: (T0301)L29.C and (T0301)C33.C only 0.000 apart, marking (T0301)C33.C as missing WARNING: atoms too close: (T0301)P30.N and (T0301)R34.N only 0.000 apart, marking (T0301)P30.N as missing WARNING: atoms too close: (T0301)P30.CA and (T0301)R34.CA only 0.000 apart, marking (T0301)P30.CA as missing WARNING: atoms too close: (T0301)Y54.C and (T0301)A64.C only 0.000 apart, marking (T0301)A64.C as missing WARNING: atoms too close: (T0301)A55.N and (T0301)T65.N only 0.000 apart, marking (T0301)A55.N as missing WARNING: atoms too close: (T0301)A55.CA and (T0301)T65.CA only 0.000 apart, marking (T0301)A55.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)P96.C only 0.000 apart, marking (T0301)P96.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)F97.N only 0.000 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)F97.CA only 0.000 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)A124.C and (T0301)E128.C only 0.000 apart, marking (T0301)E128.C as missing WARNING: atoms too close: (T0301)R125.N and (T0301)D129.N only 0.000 apart, marking (T0301)R125.N as missing WARNING: atoms too close: (T0301)R125.CA and (T0301)D129.CA only 0.000 apart, marking (T0301)R125.CA as missing WARNING: atoms too close: (T0301)W137.C and (T0301)A139.C only 0.000 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)Q138.N and (T0301)N140.N only 0.000 apart, marking (T0301)Q138.N as missing WARNING: atoms too close: (T0301)Q138.CA and (T0301)N140.CA only 0.000 apart, marking (T0301)Q138.CA as missing WARNING: atoms too close: (T0301)E158.C and (T0301)E173.C only 0.000 apart, marking (T0301)E173.C as missing WARNING: atoms too close: (T0301)T159.N and (T0301)I174.N only 0.000 apart, marking (T0301)T159.N as missing WARNING: atoms too close: (T0301)T159.CA and (T0301)I174.CA only 0.000 apart, marking (T0301)T159.CA as missing WARNING: atoms too close: (T0301)S182.C and (T0301)P193.C only 0.000 apart, marking (T0301)P193.C as missing WARNING: atoms too close: (T0301)D183.N and (T0301)T194.N only 0.000 apart, marking (T0301)D183.N as missing WARNING: atoms too close: (T0301)D183.CA and (T0301)T194.CA only 0.000 apart, marking (T0301)D183.CA as missing WARNING: atoms too close: (T0301)A269.C and (T0301)A270.C only 0.000 apart, marking (T0301)A270.C as missing WARNING: atoms too close: (T0301)A270.N and (T0301)T271.N only 0.000 apart, marking (T0301)A270.N as missing WARNING: atoms too close: (T0301)A270.CA and (T0301)T271.CA only 0.000 apart, marking (T0301)A270.CA as missing WARNING: atoms too close: (T0301)D286.C and (T0301)A290.C only 0.000 apart, marking (T0301)A290.C as missing WARNING: atoms too close: (T0301)Y287.N and (T0301)S291.N only 0.000 apart, marking (T0301)Y287.N as missing WARNING: atoms too close: (T0301)Y287.CA and (T0301)S291.CA only 0.000 apart, marking (T0301)Y287.CA as missing WARNING: atoms too close: (T0301)K293.C and (T0301)D301.C only 0.000 apart, marking (T0301)D301.C as missing WARNING: atoms too close: (T0301)L294.N and (T0301)L302.N only 0.000 apart, marking (T0301)L294.N as missing WARNING: atoms too close: (T0301)L294.CA and (T0301)L302.CA only 0.000 apart, marking (T0301)L294.CA as missing WARNING: atoms too close: (T0301)T333.C and (T0301)G340.C only 0.000 apart, marking (T0301)G340.C as missing WARNING: atoms too close: (T0301)L334.N and (T0301)G341.N only 0.000 apart, marking (T0301)L334.N as missing WARNING: atoms too close: (T0301)L334.CA and (T0301)G341.CA only 0.000 apart, marking (T0301)L334.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align4 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 5 WARNING: atoms too close: (T0301)P30.C and (T0301)P36.C only 0.000 apart, marking (T0301)P36.C as missing WARNING: atoms too close: (T0301)E31.N and (T0301)G37.N only 0.000 apart, marking (T0301)E31.N as missing WARNING: atoms too close: (T0301)E31.CA and (T0301)G37.CA only 0.000 apart, marking (T0301)E31.CA as missing WARNING: atoms too close: (T0301)V47.C and (T0301)S66.C only 0.000 apart, marking (T0301)S66.C as missing WARNING: atoms too close: (T0301)I48.N and (T0301)S67.N only 0.000 apart, marking (T0301)I48.N as missing WARNING: atoms too close: (T0301)I48.CA and (T0301)S67.CA only 0.000 apart, marking (T0301)I48.CA as missing WARNING: atoms too close: (T0301)L87.C and (T0301)S92.C only 0.000 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)Y88.N and (T0301)I93.N only 0.000 apart, marking (T0301)Y88.N as missing WARNING: atoms too close: (T0301)Y88.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)Y88.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.000 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.000 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)L120.C and (T0301)P127.C only 0.000 apart, marking (T0301)P127.C as missing WARNING: atoms too close: (T0301)V121.N and (T0301)E128.N only 0.000 apart, marking (T0301)V121.N as missing WARNING: atoms too close: (T0301)V121.CA and (T0301)E128.CA only 0.000 apart, marking (T0301)V121.CA as missing WARNING: atoms too close: (T0301)R135.C and (T0301)A139.C only 0.000 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)I136.N and (T0301)N140.N only 0.000 apart, marking (T0301)I136.N as missing WARNING: atoms too close: (T0301)I136.CA and (T0301)N140.CA only 0.000 apart, marking (T0301)I136.CA as missing WARNING: atoms too close: (T0301)L164.C and (T0301)V175.C only 0.000 apart, marking (T0301)V175.C as missing WARNING: atoms too close: (T0301)D165.N and (T0301)L176.N only 0.000 apart, marking (T0301)D165.N as missing WARNING: atoms too close: (T0301)D165.CA and (T0301)L176.CA only 0.000 apart, marking (T0301)D165.CA as missing WARNING: atoms too close: (T0301)P193.C and (T0301)T194.C only 0.000 apart, marking (T0301)T194.C as missing WARNING: atoms too close: (T0301)T194.N and (T0301)G195.N only 0.000 apart, marking (T0301)T194.N as missing WARNING: atoms too close: (T0301)T194.CA and (T0301)G195.CA only 0.000 apart, marking (T0301)T194.CA as missing WARNING: atoms too close: (T0301)E202.C and (T0301)N215.C only 0.000 apart, marking (T0301)N215.C as missing WARNING: atoms too close: (T0301)V203.N and (T0301)A216.N only 0.000 apart, marking (T0301)V203.N as missing WARNING: atoms too close: (T0301)V203.CA and (T0301)A216.CA only 0.000 apart, marking (T0301)V203.CA as missing WARNING: atoms too close: (T0301)G256.C and (T0301)R272.C only 0.000 apart, marking (T0301)R272.C as missing WARNING: atoms too close: (T0301)A257.N and (T0301)Q273.N only 0.000 apart, marking (T0301)A257.N as missing WARNING: atoms too close: (T0301)A257.CA and (T0301)Q273.CA only 0.000 apart, marking (T0301)A257.CA as missing WARNING: atoms too close: (T0301)Y287.C and (T0301)I300.C only 0.000 apart, marking (T0301)I300.C as missing WARNING: atoms too close: (T0301)R288.N and (T0301)D301.N only 0.000 apart, marking (T0301)R288.N as missing WARNING: atoms too close: (T0301)R288.CA and (T0301)D301.CA only 0.000 apart, marking (T0301)R288.CA as missing WARNING: atoms too close: (T0301)A329.C and (T0301)V335.C only 0.000 apart, marking (T0301)V335.C as missing WARNING: atoms too close: (T0301)I330.N and (T0301)N336.N only 0.000 apart, marking (T0301)I330.N as missing WARNING: atoms too close: (T0301)I330.CA and (T0301)N336.CA only 0.000 apart, marking (T0301)I330.CA as missing WARNING: atoms too close: (T0301)A365.C and (T0301)W369.C only 0.000 apart, marking (T0301)W369.C as missing WARNING: atoms too close: (T0301)N366.N and (T0301)T370.N only 0.000 apart, marking (T0301)N366.N as missing WARNING: atoms too close: (T0301)N366.CA and (T0301)T370.CA only 0.000 apart, marking (T0301)N366.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align5 # command:# Prefix for input files set to decoys/ # command:# reading script from file read-pdb+servers.under # ReadConformPDB reading from PDB file ../model1.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model2.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model3.ts-submitted looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model4.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # ReadConformPDB reading from PDB file ../model5.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # ReadConformPDB reading from PDB file T0301.try1-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt2.gromacs0.pdb.gz looking for model 1 Error: Reading chain from PDB file T0301.try10-opt2.gromacs0.pdb.gz failed. # ReadConformPDB reading from PDB file T0301.try10-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt1.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 362 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt1.pdb.gz looking for model 1 # Found a chain break before 362 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 365 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt1.pdb.gz looking for model 1 # Found a chain break before 365 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 381 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt1.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt1.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file cattedFile.renum.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera-many.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file salvageNewSheet.renum.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_454636669.pdb -s /var/tmp/to_scwrl_454636669.seq -o /var/tmp/from_scwrl_454636669.pdb > /var/tmp/scwrl_454636669.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_454636669.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_72533339.pdb -s /var/tmp/to_scwrl_72533339.seq -o /var/tmp/from_scwrl_72533339.pdb > /var/tmp/scwrl_72533339.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_72533339.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_923700472.pdb -s /var/tmp/to_scwrl_923700472.seq -o /var/tmp/from_scwrl_923700472.pdb > /var/tmp/scwrl_923700472.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_923700472.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_64145493.pdb -s /var/tmp/to_scwrl_64145493.seq -o /var/tmp/from_scwrl_64145493.pdb > /var/tmp/scwrl_64145493.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_64145493.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1049071380.pdb -s /var/tmp/to_scwrl_1049071380.seq -o /var/tmp/from_scwrl_1049071380.pdb > /var/tmp/scwrl_1049071380.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1049071380.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_6129651.pdb -s /var/tmp/to_scwrl_6129651.seq -o /var/tmp/from_scwrl_6129651.pdb > /var/tmp/scwrl_6129651.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_6129651.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_449483672.pdb -s /var/tmp/to_scwrl_449483672.seq -o /var/tmp/from_scwrl_449483672.pdb > /var/tmp/scwrl_449483672.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_449483672.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1866341483.pdb -s /var/tmp/to_scwrl_1866341483.seq -o /var/tmp/from_scwrl_1866341483.pdb > /var/tmp/scwrl_1866341483.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1866341483.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_567313773.pdb -s /var/tmp/to_scwrl_567313773.seq -o /var/tmp/from_scwrl_567313773.pdb > /var/tmp/scwrl_567313773.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_567313773.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1287051961.pdb -s /var/tmp/to_scwrl_1287051961.seq -o /var/tmp/from_scwrl_1287051961.pdb > /var/tmp/scwrl_1287051961.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1287051961.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_719901784.pdb -s /var/tmp/to_scwrl_719901784.seq -o /var/tmp/from_scwrl_719901784.pdb > /var/tmp/scwrl_719901784.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_719901784.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1813989985.pdb -s /var/tmp/to_scwrl_1813989985.seq -o /var/tmp/from_scwrl_1813989985.pdb > /var/tmp/scwrl_1813989985.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1813989985.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1902757822.pdb -s /var/tmp/to_scwrl_1902757822.seq -o /var/tmp/from_scwrl_1902757822.pdb > /var/tmp/scwrl_1902757822.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1902757822.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_936083557.pdb -s /var/tmp/to_scwrl_936083557.seq -o /var/tmp/from_scwrl_936083557.pdb > /var/tmp/scwrl_936083557.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_936083557.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_966437911.pdb -s /var/tmp/to_scwrl_966437911.seq -o /var/tmp/from_scwrl_966437911.pdb > /var/tmp/scwrl_966437911.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_966437911.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS5-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_44353772.pdb -s /var/tmp/to_scwrl_44353772.seq -o /var/tmp/from_scwrl_44353772.pdb > /var/tmp/scwrl_44353772.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_44353772.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_561282055.pdb -s /var/tmp/to_scwrl_561282055.seq -o /var/tmp/from_scwrl_561282055.pdb > /var/tmp/scwrl_561282055.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_561282055.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS3.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1637951066.pdb -s /var/tmp/to_scwrl_1637951066.seq -o /var/tmp/from_scwrl_1637951066.pdb > /var/tmp/scwrl_1637951066.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1637951066.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS4.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1863605163.pdb -s /var/tmp/to_scwrl_1863605163.seq -o /var/tmp/from_scwrl_1863605163.pdb > /var/tmp/scwrl_1863605163.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1863605163.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS5.pdb.gz looking for model 1 # Found a chain break before 370 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1276050228.pdb -s /var/tmp/to_scwrl_1276050228.seq -o /var/tmp/from_scwrl_1276050228.pdb > /var/tmp/scwrl_1276050228.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1276050228.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS1.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_27509526.pdb -s /var/tmp/to_scwrl_27509526.seq -o /var/tmp/from_scwrl_27509526.pdb > /var/tmp/scwrl_27509526.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_27509526.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_210389311.pdb -s /var/tmp/to_scwrl_210389311.seq -o /var/tmp/from_scwrl_210389311.pdb > /var/tmp/scwrl_210389311.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_210389311.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS3.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_641630491.pdb -s /var/tmp/to_scwrl_641630491.seq -o /var/tmp/from_scwrl_641630491.pdb > /var/tmp/scwrl_641630491.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_641630491.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS4.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1102359607.pdb -s /var/tmp/to_scwrl_1102359607.seq -o /var/tmp/from_scwrl_1102359607.pdb > /var/tmp/scwrl_1102359607.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1102359607.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS5.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1923199188.pdb -s /var/tmp/to_scwrl_1923199188.seq -o /var/tmp/from_scwrl_1923199188.pdb > /var/tmp/scwrl_1923199188.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1923199188.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/BayesHH_TS1.pdb.gz looking for model 1 # Found a chain break before 364 # copying to AlignedFragments data structure # naming current conformation BayesHH_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1860314299.pdb -s /var/tmp/to_scwrl_1860314299.seq -o /var/tmp/from_scwrl_1860314299.pdb > /var/tmp/scwrl_1860314299.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1860314299.pdb # conformation set from SCWRL output # naming current conformation BayesHH_TS1-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS1.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1266507991.pdb -s /var/tmp/to_scwrl_1266507991.seq -o /var/tmp/from_scwrl_1266507991.pdb > /var/tmp/scwrl_1266507991.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1266507991.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS2.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_150436830.pdb -s /var/tmp/to_scwrl_150436830.seq -o /var/tmp/from_scwrl_150436830.pdb > /var/tmp/scwrl_150436830.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_150436830.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_321228520.pdb -s /var/tmp/to_scwrl_321228520.seq -o /var/tmp/from_scwrl_321228520.pdb > /var/tmp/scwrl_321228520.log sh: line 1: 16226 Killed scwrl3 -i /var/tmp/to_scwrl_321228520.pdb -s /var/tmp/to_scwrl_321228520.seq -o /var/tmp/from_scwrl_321228520.pdb >/var/tmp/scwrl_321228520.log Error: Couldn't open file /var/tmp/from_scwrl_321228520.pdb or /var/tmp/from_scwrl_321228520.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_321228520_b.pdb or decoys//var/tmp/from_scwrl_321228520_b.pdb.gz for input Trying /var/tmp/from_scwrl_321228520_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_321228520_b.pdb or /var/tmp/from_scwrl_321228520_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_321228520_a.pdb or decoys//var/tmp/from_scwrl_321228520_a.pdb.gz for input Trying /var/tmp/from_scwrl_321228520_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_321228520_a.pdb or /var/tmp/from_scwrl_321228520_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_321228520.pdb or /var/tmp/from_scwrl_321228520_b.pdb or /var/tmp/from_scwrl_321228520_a.pdb Error: no new SCWRL conformation added # naming current conformation CIRCLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1165909538.pdb -s /var/tmp/to_scwrl_1165909538.seq -o /var/tmp/from_scwrl_1165909538.pdb > /var/tmp/scwrl_1165909538.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1165909538.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS3.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_582310291.pdb -s /var/tmp/to_scwrl_582310291.seq -o /var/tmp/from_scwrl_582310291.pdb > /var/tmp/scwrl_582310291.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_582310291.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS3-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS4.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_775865189.pdb -s /var/tmp/to_scwrl_775865189.seq -o /var/tmp/from_scwrl_775865189.pdb > /var/tmp/scwrl_775865189.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_775865189.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS4-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CIRCLE_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1238442878.pdb -s /var/tmp/to_scwrl_1238442878.seq -o /var/tmp/from_scwrl_1238442878.pdb > /var/tmp/scwrl_1238442878.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1238442878.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS5-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1506010762.pdb -s /var/tmp/to_scwrl_1506010762.seq -o /var/tmp/from_scwrl_1506010762.pdb > /var/tmp/scwrl_1506010762.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1506010762.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS1-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_840010683.pdb -s /var/tmp/to_scwrl_840010683.seq -o /var/tmp/from_scwrl_840010683.pdb > /var/tmp/scwrl_840010683.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_840010683.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS2-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_140030611.pdb -s /var/tmp/to_scwrl_140030611.seq -o /var/tmp/from_scwrl_140030611.pdb > /var/tmp/scwrl_140030611.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_140030611.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS3-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1512140414.pdb -s /var/tmp/to_scwrl_1512140414.seq -o /var/tmp/from_scwrl_1512140414.pdb > /var/tmp/scwrl_1512140414.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1512140414.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS4-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS5.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)S75.C and (T0301)K76.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CA only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CA only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CB only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CB only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CB only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.N only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.N only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.N only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.N only 0.000 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.N only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.N only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.N only 0.000 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.N only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.N only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.N only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.N only 0.000 apart, marking (T0301)D83.N as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.N only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.N only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.N only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.N only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.N only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.N only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.N only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.N only 0.000 apart, marking (T0301)D83.N as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.N only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.N only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.N only 0.000 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.N only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.N only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.N only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.N only 0.000 apart, marking (T0301)V84.N as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CG2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CG2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1289494354.pdb -s /var/tmp/to_scwrl_1289494354.seq -o /var/tmp/from_scwrl_1289494354.pdb > /var/tmp/scwrl_1289494354.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1289494354.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS5-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2006372094.pdb -s /var/tmp/to_scwrl_2006372094.seq -o /var/tmp/from_scwrl_2006372094.pdb > /var/tmp/scwrl_2006372094.log Error: Couldn't open file /var/tmp/from_scwrl_2006372094.pdb or /var/tmp/from_scwrl_2006372094.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2006372094_b.pdb or decoys//var/tmp/from_scwrl_2006372094_b.pdb.gz for input Trying /var/tmp/from_scwrl_2006372094_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_2006372094_b.pdb or /var/tmp/from_scwrl_2006372094_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2006372094_a.pdb or decoys//var/tmp/from_scwrl_2006372094_a.pdb.gz for input Trying /var/tmp/from_scwrl_2006372094_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_2006372094_a.pdb or /var/tmp/from_scwrl_2006372094_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_2006372094.pdb or /var/tmp/from_scwrl_2006372094_b.pdb or /var/tmp/from_scwrl_2006372094_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS1-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2079454187.pdb -s /var/tmp/to_scwrl_2079454187.seq -o /var/tmp/from_scwrl_2079454187.pdb > /var/tmp/scwrl_2079454187.log Error: Couldn't open file /var/tmp/from_scwrl_2079454187.pdb or /var/tmp/from_scwrl_2079454187.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2079454187_b.pdb or decoys//var/tmp/from_scwrl_2079454187_b.pdb.gz for input Trying /var/tmp/from_scwrl_2079454187_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_2079454187_b.pdb or /var/tmp/from_scwrl_2079454187_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2079454187_a.pdb or decoys//var/tmp/from_scwrl_2079454187_a.pdb.gz for input Trying /var/tmp/from_scwrl_2079454187_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_2079454187_a.pdb or /var/tmp/from_scwrl_2079454187_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_2079454187.pdb or /var/tmp/from_scwrl_2079454187_b.pdb or /var/tmp/from_scwrl_2079454187_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS2-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_429062669.pdb -s /var/tmp/to_scwrl_429062669.seq -o /var/tmp/from_scwrl_429062669.pdb > /var/tmp/scwrl_429062669.log Error: Couldn't open file /var/tmp/from_scwrl_429062669.pdb or /var/tmp/from_scwrl_429062669.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_429062669_b.pdb or decoys//var/tmp/from_scwrl_429062669_b.pdb.gz for input Trying /var/tmp/from_scwrl_429062669_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_429062669_b.pdb or /var/tmp/from_scwrl_429062669_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_429062669_a.pdb or decoys//var/tmp/from_scwrl_429062669_a.pdb.gz for input Trying /var/tmp/from_scwrl_429062669_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_429062669_a.pdb or /var/tmp/from_scwrl_429062669_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_429062669.pdb or /var/tmp/from_scwrl_429062669_b.pdb or /var/tmp/from_scwrl_429062669_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS3-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_578790231.pdb -s /var/tmp/to_scwrl_578790231.seq -o /var/tmp/from_scwrl_578790231.pdb > /var/tmp/scwrl_578790231.log Error: Couldn't open file /var/tmp/from_scwrl_578790231.pdb or /var/tmp/from_scwrl_578790231.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_578790231_b.pdb or decoys//var/tmp/from_scwrl_578790231_b.pdb.gz for input Trying /var/tmp/from_scwrl_578790231_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_578790231_b.pdb or /var/tmp/from_scwrl_578790231_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_578790231_a.pdb or decoys//var/tmp/from_scwrl_578790231_a.pdb.gz for input Trying /var/tmp/from_scwrl_578790231_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_578790231_a.pdb or /var/tmp/from_scwrl_578790231_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_578790231.pdb or /var/tmp/from_scwrl_578790231_b.pdb or /var/tmp/from_scwrl_578790231_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS4-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1745960525.pdb -s /var/tmp/to_scwrl_1745960525.seq -o /var/tmp/from_scwrl_1745960525.pdb > /var/tmp/scwrl_1745960525.log Error: Couldn't open file /var/tmp/from_scwrl_1745960525.pdb or /var/tmp/from_scwrl_1745960525.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1745960525_b.pdb or decoys//var/tmp/from_scwrl_1745960525_b.pdb.gz for input Trying /var/tmp/from_scwrl_1745960525_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1745960525_b.pdb or /var/tmp/from_scwrl_1745960525_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1745960525_a.pdb or decoys//var/tmp/from_scwrl_1745960525_a.pdb.gz for input Trying /var/tmp/from_scwrl_1745960525_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1745960525_a.pdb or /var/tmp/from_scwrl_1745960525_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1745960525.pdb or /var/tmp/from_scwrl_1745960525_b.pdb or /var/tmp/from_scwrl_1745960525_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS5-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_184336844.pdb -s /var/tmp/to_scwrl_184336844.seq -o /var/tmp/from_scwrl_184336844.pdb > /var/tmp/scwrl_184336844.log sh: line 1: 16318 Killed scwrl3 -i /var/tmp/to_scwrl_184336844.pdb -s /var/tmp/to_scwrl_184336844.seq -o /var/tmp/from_scwrl_184336844.pdb >/var/tmp/scwrl_184336844.log Error: Couldn't open file /var/tmp/from_scwrl_184336844.pdb or /var/tmp/from_scwrl_184336844.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_184336844_b.pdb or decoys//var/tmp/from_scwrl_184336844_b.pdb.gz for input Trying /var/tmp/from_scwrl_184336844_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_184336844_b.pdb or /var/tmp/from_scwrl_184336844_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_184336844_a.pdb or decoys//var/tmp/from_scwrl_184336844_a.pdb.gz for input Trying /var/tmp/from_scwrl_184336844_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_184336844_a.pdb or /var/tmp/from_scwrl_184336844_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_184336844.pdb or /var/tmp/from_scwrl_184336844_b.pdb or /var/tmp/from_scwrl_184336844_a.pdb Error: no new SCWRL conformation added # naming current conformation FAMSD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1514873787.pdb -s /var/tmp/to_scwrl_1514873787.seq -o /var/tmp/from_scwrl_1514873787.pdb > /var/tmp/scwrl_1514873787.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1514873787.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_564914789.pdb -s /var/tmp/to_scwrl_564914789.seq -o /var/tmp/from_scwrl_564914789.pdb > /var/tmp/scwrl_564914789.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_564914789.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS3-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_228690617.pdb -s /var/tmp/to_scwrl_228690617.seq -o /var/tmp/from_scwrl_228690617.pdb > /var/tmp/scwrl_228690617.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_228690617.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS4-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2076155842.pdb -s /var/tmp/to_scwrl_2076155842.seq -o /var/tmp/from_scwrl_2076155842.pdb > /var/tmp/scwrl_2076155842.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2076155842.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS5-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_55382208.pdb -s /var/tmp/to_scwrl_55382208.seq -o /var/tmp/from_scwrl_55382208.pdb > /var/tmp/scwrl_55382208.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_55382208.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2092295780.pdb -s /var/tmp/to_scwrl_2092295780.seq -o /var/tmp/from_scwrl_2092295780.pdb > /var/tmp/scwrl_2092295780.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2092295780.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS3.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FAMS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1204722424.pdb -s /var/tmp/to_scwrl_1204722424.seq -o /var/tmp/from_scwrl_1204722424.pdb > /var/tmp/scwrl_1204722424.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1204722424.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS3-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FAMS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_82891735.pdb -s /var/tmp/to_scwrl_82891735.seq -o /var/tmp/from_scwrl_82891735.pdb > /var/tmp/scwrl_82891735.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_82891735.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS4-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS5.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FAMS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_155201444.pdb -s /var/tmp/to_scwrl_155201444.seq -o /var/tmp/from_scwrl_155201444.pdb > /var/tmp/scwrl_155201444.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_155201444.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS5-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1846352915.pdb -s /var/tmp/to_scwrl_1846352915.seq -o /var/tmp/from_scwrl_1846352915.pdb > /var/tmp/scwrl_1846352915.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1846352915.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS2.pdb.gz looking for model 1 # Found a chain break before 329 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1185251342.pdb -s /var/tmp/to_scwrl_1185251342.seq -o /var/tmp/from_scwrl_1185251342.pdb > /var/tmp/scwrl_1185251342.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1185251342.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS3.pdb.gz looking for model 1 # Found a chain break before 349 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2078400633.pdb -s /var/tmp/to_scwrl_2078400633.seq -o /var/tmp/from_scwrl_2078400633.pdb > /var/tmp/scwrl_2078400633.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2078400633.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS4.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1559183567.pdb -s /var/tmp/to_scwrl_1559183567.seq -o /var/tmp/from_scwrl_1559183567.pdb > /var/tmp/scwrl_1559183567.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1559183567.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS5.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_304275687.pdb -s /var/tmp/to_scwrl_304275687.seq -o /var/tmp/from_scwrl_304275687.pdb > /var/tmp/scwrl_304275687.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_304275687.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_81353816.pdb -s /var/tmp/to_scwrl_81353816.seq -o /var/tmp/from_scwrl_81353816.pdb > /var/tmp/scwrl_81353816.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_81353816.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL1-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1880412088.pdb -s /var/tmp/to_scwrl_1880412088.seq -o /var/tmp/from_scwrl_1880412088.pdb > /var/tmp/scwrl_1880412088.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1880412088.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1470185225.pdb -s /var/tmp/to_scwrl_1470185225.seq -o /var/tmp/from_scwrl_1470185225.pdb > /var/tmp/scwrl_1470185225.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1470185225.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_663664107.pdb -s /var/tmp/to_scwrl_663664107.seq -o /var/tmp/from_scwrl_663664107.pdb > /var/tmp/scwrl_663664107.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_663664107.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL4-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL5.pdb.gz looking for model 1 Skipped atom 587, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 589, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 591, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 593, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 595, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 597, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 599, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 601, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 603, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 605, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 607, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 609, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 751, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1223, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1225, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1227, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1229, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1231, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1233, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1235, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1237, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1239, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1241, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1243, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1245, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1247, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1249, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1251, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1253, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1255, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_508793630.pdb -s /var/tmp/to_scwrl_508793630.seq -o /var/tmp/from_scwrl_508793630.pdb > /var/tmp/scwrl_508793630.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_508793630.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL5-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_561144457.pdb -s /var/tmp/to_scwrl_561144457.seq -o /var/tmp/from_scwrl_561144457.pdb > /var/tmp/scwrl_561144457.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_561144457.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL1-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_22191223.pdb -s /var/tmp/to_scwrl_22191223.seq -o /var/tmp/from_scwrl_22191223.pdb > /var/tmp/scwrl_22191223.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_22191223.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1348804312.pdb -s /var/tmp/to_scwrl_1348804312.seq -o /var/tmp/from_scwrl_1348804312.pdb > /var/tmp/scwrl_1348804312.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1348804312.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL4.pdb.gz looking for model 1 Skipped atom 587, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 589, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 591, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 593, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 595, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 597, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 599, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 601, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 603, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 605, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 607, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 609, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 751, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1223, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1225, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1227, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1229, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1231, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1233, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1235, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1237, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1239, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1241, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1243, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1245, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1247, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1249, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1251, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1253, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1255, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_701175068.pdb -s /var/tmp/to_scwrl_701175068.seq -o /var/tmp/from_scwrl_701175068.pdb > /var/tmp/scwrl_701175068.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_701175068.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL4-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1534331637.pdb -s /var/tmp/to_scwrl_1534331637.seq -o /var/tmp/from_scwrl_1534331637.pdb > /var/tmp/scwrl_1534331637.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1534331637.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL5-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS1.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_490815020.pdb -s /var/tmp/to_scwrl_490815020.seq -o /var/tmp/from_scwrl_490815020.pdb > /var/tmp/scwrl_490815020.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_490815020.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS1-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS2.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_560063515.pdb -s /var/tmp/to_scwrl_560063515.seq -o /var/tmp/from_scwrl_560063515.pdb > /var/tmp/scwrl_560063515.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_560063515.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS2-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS3.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1466302177.pdb -s /var/tmp/to_scwrl_1466302177.seq -o /var/tmp/from_scwrl_1466302177.pdb > /var/tmp/scwrl_1466302177.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1466302177.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS3-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS4.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_919877689.pdb -s /var/tmp/to_scwrl_919877689.seq -o /var/tmp/from_scwrl_919877689.pdb > /var/tmp/scwrl_919877689.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_919877689.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS4-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1138853745.pdb -s /var/tmp/to_scwrl_1138853745.seq -o /var/tmp/from_scwrl_1138853745.pdb > /var/tmp/scwrl_1138853745.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1138853745.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1064779056.pdb -s /var/tmp/to_scwrl_1064779056.seq -o /var/tmp/from_scwrl_1064779056.pdb > /var/tmp/scwrl_1064779056.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1064779056.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1104214533.pdb -s /var/tmp/to_scwrl_1104214533.seq -o /var/tmp/from_scwrl_1104214533.pdb > /var/tmp/scwrl_1104214533.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1104214533.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS2-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_506243887.pdb -s /var/tmp/to_scwrl_506243887.seq -o /var/tmp/from_scwrl_506243887.pdb > /var/tmp/scwrl_506243887.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_506243887.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS3-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1629693844.pdb -s /var/tmp/to_scwrl_1629693844.seq -o /var/tmp/from_scwrl_1629693844.pdb > /var/tmp/scwrl_1629693844.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1629693844.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS4-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1332905150.pdb -s /var/tmp/to_scwrl_1332905150.seq -o /var/tmp/from_scwrl_1332905150.pdb > /var/tmp/scwrl_1332905150.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1332905150.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_434916082.pdb -s /var/tmp/to_scwrl_434916082.seq -o /var/tmp/from_scwrl_434916082.pdb > /var/tmp/scwrl_434916082.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_434916082.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL1-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1685076052.pdb -s /var/tmp/to_scwrl_1685076052.seq -o /var/tmp/from_scwrl_1685076052.pdb > /var/tmp/scwrl_1685076052.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1685076052.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL2-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1277717283.pdb -s /var/tmp/to_scwrl_1277717283.seq -o /var/tmp/from_scwrl_1277717283.pdb > /var/tmp/scwrl_1277717283.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1277717283.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL3-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1639638506.pdb -s /var/tmp/to_scwrl_1639638506.seq -o /var/tmp/from_scwrl_1639638506.pdb > /var/tmp/scwrl_1639638506.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1639638506.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL4-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1767967787.pdb -s /var/tmp/to_scwrl_1767967787.seq -o /var/tmp/from_scwrl_1767967787.pdb > /var/tmp/scwrl_1767967787.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1767967787.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL5-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS1.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1432918727.pdb -s /var/tmp/to_scwrl_1432918727.seq -o /var/tmp/from_scwrl_1432918727.pdb > /var/tmp/scwrl_1432918727.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1432918727.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS1-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1338507774.pdb -s /var/tmp/to_scwrl_1338507774.seq -o /var/tmp/from_scwrl_1338507774.pdb > /var/tmp/scwrl_1338507774.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1338507774.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS2-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS3.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_805735483.pdb -s /var/tmp/to_scwrl_805735483.seq -o /var/tmp/from_scwrl_805735483.pdb > /var/tmp/scwrl_805735483.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_805735483.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS3-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS4.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1363835713.pdb -s /var/tmp/to_scwrl_1363835713.seq -o /var/tmp/from_scwrl_1363835713.pdb > /var/tmp/scwrl_1363835713.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1363835713.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS4-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_750207696.pdb -s /var/tmp/to_scwrl_750207696.seq -o /var/tmp/from_scwrl_750207696.pdb > /var/tmp/scwrl_750207696.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_750207696.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS5-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS1.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1110011169.pdb -s /var/tmp/to_scwrl_1110011169.seq -o /var/tmp/from_scwrl_1110011169.pdb > /var/tmp/scwrl_1110011169.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1110011169.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS1-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1445189530.pdb -s /var/tmp/to_scwrl_1445189530.seq -o /var/tmp/from_scwrl_1445189530.pdb > /var/tmp/scwrl_1445189530.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1445189530.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS2-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS3.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_483136137.pdb -s /var/tmp/to_scwrl_483136137.seq -o /var/tmp/from_scwrl_483136137.pdb > /var/tmp/scwrl_483136137.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_483136137.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS3-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS4.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_432712749.pdb -s /var/tmp/to_scwrl_432712749.seq -o /var/tmp/from_scwrl_432712749.pdb > /var/tmp/scwrl_432712749.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_432712749.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS4-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS5.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2108853637.pdb -s /var/tmp/to_scwrl_2108853637.seq -o /var/tmp/from_scwrl_2108853637.pdb > /var/tmp/scwrl_2108853637.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2108853637.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS5-scwrl # ReadConformPDB reading from PDB file servers/HHpred1_TS1.pdb.gz looking for model 1 # Found a chain break before 352 # copying to AlignedFragments data structure # naming current conformation HHpred1_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_991929767.pdb -s /var/tmp/to_scwrl_991929767.seq -o /var/tmp/from_scwrl_991929767.pdb > /var/tmp/scwrl_991929767.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_991929767.pdb # conformation set from SCWRL output # naming current conformation HHpred1_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred2_TS1.pdb.gz looking for model 1 # Found a chain break before 374 # copying to AlignedFragments data structure # naming current conformation HHpred2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_993857206.pdb -s /var/tmp/to_scwrl_993857206.seq -o /var/tmp/from_scwrl_993857206.pdb > /var/tmp/scwrl_993857206.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_993857206.pdb # conformation set from SCWRL output # naming current conformation HHpred2_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred3_TS1.pdb.gz looking for model 1 # Found a chain break before 374 # copying to AlignedFragments data structure # naming current conformation HHpred3_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2131044860.pdb -s /var/tmp/to_scwrl_2131044860.seq -o /var/tmp/from_scwrl_2131044860.pdb > /var/tmp/scwrl_2131044860.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2131044860.pdb # conformation set from SCWRL output # naming current conformation HHpred3_TS1-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_193250433.pdb -s /var/tmp/to_scwrl_193250433.seq -o /var/tmp/from_scwrl_193250433.pdb > /var/tmp/scwrl_193250433.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_193250433.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1695032274.pdb -s /var/tmp/to_scwrl_1695032274.seq -o /var/tmp/from_scwrl_1695032274.pdb > /var/tmp/scwrl_1695032274.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1695032274.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1517892850.pdb -s /var/tmp/to_scwrl_1517892850.seq -o /var/tmp/from_scwrl_1517892850.pdb > /var/tmp/scwrl_1517892850.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1517892850.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_684065453.pdb -s /var/tmp/to_scwrl_684065453.seq -o /var/tmp/from_scwrl_684065453.pdb > /var/tmp/scwrl_684065453.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_684065453.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_107612142.pdb -s /var/tmp/to_scwrl_107612142.seq -o /var/tmp/from_scwrl_107612142.pdb > /var/tmp/scwrl_107612142.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_107612142.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS5-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_836711381.pdb -s /var/tmp/to_scwrl_836711381.seq -o /var/tmp/from_scwrl_836711381.pdb > /var/tmp/scwrl_836711381.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_836711381.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS1-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1603943142.pdb -s /var/tmp/to_scwrl_1603943142.seq -o /var/tmp/from_scwrl_1603943142.pdb > /var/tmp/scwrl_1603943142.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1603943142.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS2-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1246465888.pdb -s /var/tmp/to_scwrl_1246465888.seq -o /var/tmp/from_scwrl_1246465888.pdb > /var/tmp/scwrl_1246465888.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1246465888.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS3-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1901490436.pdb -s /var/tmp/to_scwrl_1901490436.seq -o /var/tmp/from_scwrl_1901490436.pdb > /var/tmp/scwrl_1901490436.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1901490436.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS4-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_560674029.pdb -s /var/tmp/to_scwrl_560674029.seq -o /var/tmp/from_scwrl_560674029.pdb > /var/tmp/scwrl_560674029.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_560674029.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS5-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1752709775.pdb -s /var/tmp/to_scwrl_1752709775.seq -o /var/tmp/from_scwrl_1752709775.pdb > /var/tmp/scwrl_1752709775.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1752709775.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS2.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1383700633.pdb -s /var/tmp/to_scwrl_1383700633.seq -o /var/tmp/from_scwrl_1383700633.pdb > /var/tmp/scwrl_1383700633.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1383700633.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS3.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1893579179.pdb -s /var/tmp/to_scwrl_1893579179.seq -o /var/tmp/from_scwrl_1893579179.pdb > /var/tmp/scwrl_1893579179.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1893579179.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS4.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_40142210.pdb -s /var/tmp/to_scwrl_40142210.seq -o /var/tmp/from_scwrl_40142210.pdb > /var/tmp/scwrl_40142210.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_40142210.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS5.pdb.gz looking for model 1 # Found a chain break before 336 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_921293040.pdb -s /var/tmp/to_scwrl_921293040.seq -o /var/tmp/from_scwrl_921293040.pdb > /var/tmp/scwrl_921293040.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_921293040.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS5-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1023812816.pdb -s /var/tmp/to_scwrl_1023812816.seq -o /var/tmp/from_scwrl_1023812816.pdb > /var/tmp/scwrl_1023812816.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1023812816.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS1-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1679780717.pdb -s /var/tmp/to_scwrl_1679780717.seq -o /var/tmp/from_scwrl_1679780717.pdb > /var/tmp/scwrl_1679780717.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1679780717.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS2-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_541777180.pdb -s /var/tmp/to_scwrl_541777180.seq -o /var/tmp/from_scwrl_541777180.pdb > /var/tmp/scwrl_541777180.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_541777180.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS3-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_309247896.pdb -s /var/tmp/to_scwrl_309247896.seq -o /var/tmp/from_scwrl_309247896.pdb > /var/tmp/scwrl_309247896.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_309247896.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS4-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS5.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_870804845.pdb -s /var/tmp/to_scwrl_870804845.seq -o /var/tmp/from_scwrl_870804845.pdb > /var/tmp/scwrl_870804845.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_870804845.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS5-scwrl # ReadConformPDB reading from PDB file servers/NN_PUT_lab_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation NN_PUT_lab_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1347512663.pdb -s /var/tmp/to_scwrl_1347512663.seq -o /var/tmp/from_scwrl_1347512663.pdb > /var/tmp/scwrl_1347512663.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1347512663.pdb # conformation set from SCWRL output # naming current conformation NN_PUT_lab_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1673083610.pdb -s /var/tmp/to_scwrl_1673083610.seq -o /var/tmp/from_scwrl_1673083610.pdb > /var/tmp/scwrl_1673083610.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1673083610.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS2.pdb.gz looking for model 1 WARNING: atom 1 has residue number 146 < previous residue 395 in servers/POMYSL_TS2.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1621012540.pdb -s /var/tmp/to_scwrl_1621012540.seq -o /var/tmp/from_scwrl_1621012540.pdb > /var/tmp/scwrl_1621012540.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1621012540.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS2-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS3.pdb.gz looking for model 1 WARNING: atom 1 has residue number 6 < previous residue 390 in servers/POMYSL_TS3.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_310040186.pdb -s /var/tmp/to_scwrl_310040186.seq -o /var/tmp/from_scwrl_310040186.pdb > /var/tmp/scwrl_310040186.log Error: Couldn't open file /var/tmp/from_scwrl_310040186.pdb or /var/tmp/from_scwrl_310040186.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_310040186_b.pdb or decoys//var/tmp/from_scwrl_310040186_b.pdb.gz for input Trying /var/tmp/from_scwrl_310040186_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_310040186_b.pdb or /var/tmp/from_scwrl_310040186_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_310040186_a.pdb or decoys//var/tmp/from_scwrl_310040186_a.pdb.gz for input Trying /var/tmp/from_scwrl_310040186_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_310040186_a.pdb or /var/tmp/from_scwrl_310040186_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_310040186.pdb or /var/tmp/from_scwrl_310040186_b.pdb or /var/tmp/from_scwrl_310040186_a.pdb Error: no new SCWRL conformation added # naming current conformation POMYSL_TS3-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS4.pdb.gz looking for model 1 WARNING: atom 1 has residue number 24 < previous residue 395 in servers/POMYSL_TS4.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_970789494.pdb -s /var/tmp/to_scwrl_970789494.seq -o /var/tmp/from_scwrl_970789494.pdb > /var/tmp/scwrl_970789494.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_970789494.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS4-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS5.pdb.gz looking for model 1 WARNING: atom 1 has residue number 20 < previous residue 395 in servers/POMYSL_TS5.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2104148677.pdb -s /var/tmp/to_scwrl_2104148677.seq -o /var/tmp/from_scwrl_2104148677.pdb > /var/tmp/scwrl_2104148677.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2104148677.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS1.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_742752935.pdb -s /var/tmp/to_scwrl_742752935.seq -o /var/tmp/from_scwrl_742752935.pdb > /var/tmp/scwrl_742752935.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_742752935.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS1-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS2.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_932159484.pdb -s /var/tmp/to_scwrl_932159484.seq -o /var/tmp/from_scwrl_932159484.pdb > /var/tmp/scwrl_932159484.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_932159484.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS3.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_948594798.pdb -s /var/tmp/to_scwrl_948594798.seq -o /var/tmp/from_scwrl_948594798.pdb > /var/tmp/scwrl_948594798.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_948594798.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS3-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS4.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1736610141.pdb -s /var/tmp/to_scwrl_1736610141.seq -o /var/tmp/from_scwrl_1736610141.pdb > /var/tmp/scwrl_1736610141.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1736610141.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_915720698.pdb -s /var/tmp/to_scwrl_915720698.seq -o /var/tmp/from_scwrl_915720698.pdb > /var/tmp/scwrl_915720698.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_915720698.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS1.pdb.gz looking for model 1 # Found a chain break before 368 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1141845230.pdb -s /var/tmp/to_scwrl_1141845230.seq -o /var/tmp/from_scwrl_1141845230.pdb > /var/tmp/scwrl_1141845230.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1141845230.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS1-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS2.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1284158768.pdb -s /var/tmp/to_scwrl_1284158768.seq -o /var/tmp/from_scwrl_1284158768.pdb > /var/tmp/scwrl_1284158768.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1284158768.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS3.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_286129901.pdb -s /var/tmp/to_scwrl_286129901.seq -o /var/tmp/from_scwrl_286129901.pdb > /var/tmp/scwrl_286129901.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_286129901.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS3-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS4.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1825910683.pdb -s /var/tmp/to_scwrl_1825910683.seq -o /var/tmp/from_scwrl_1825910683.pdb > /var/tmp/scwrl_1825910683.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1825910683.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1391770910.pdb -s /var/tmp/to_scwrl_1391770910.seq -o /var/tmp/from_scwrl_1391770910.pdb > /var/tmp/scwrl_1391770910.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1391770910.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS5-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1122841282.pdb -s /var/tmp/to_scwrl_1122841282.seq -o /var/tmp/from_scwrl_1122841282.pdb > /var/tmp/scwrl_1122841282.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1122841282.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS1-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1282370178.pdb -s /var/tmp/to_scwrl_1282370178.seq -o /var/tmp/from_scwrl_1282370178.pdb > /var/tmp/scwrl_1282370178.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1282370178.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS2-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_490753152.pdb -s /var/tmp/to_scwrl_490753152.seq -o /var/tmp/from_scwrl_490753152.pdb > /var/tmp/scwrl_490753152.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_490753152.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS3-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS4.pdb.gz looking for model 1 # Found a chain break before 332 # copying to AlignedFragments data structure # naming current conformation Pcons6_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_876848072.pdb -s /var/tmp/to_scwrl_876848072.seq -o /var/tmp/from_scwrl_876848072.pdb > /var/tmp/scwrl_876848072.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_876848072.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS4-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1843044207.pdb -s /var/tmp/to_scwrl_1843044207.seq -o /var/tmp/from_scwrl_1843044207.pdb > /var/tmp/scwrl_1843044207.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1843044207.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS5-scwrl # ReadConformPDB reading from PDB file servers/Phyre-1_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-1_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_95979280.pdb -s /var/tmp/to_scwrl_95979280.seq -o /var/tmp/from_scwrl_95979280.pdb > /var/tmp/scwrl_95979280.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_95979280.pdb # conformation set from SCWRL output # naming current conformation Phyre-1_TS1-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_113065059.pdb -s /var/tmp/to_scwrl_113065059.seq -o /var/tmp/from_scwrl_113065059.pdb > /var/tmp/scwrl_113065059.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_113065059.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS1-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1589139739.pdb -s /var/tmp/to_scwrl_1589139739.seq -o /var/tmp/from_scwrl_1589139739.pdb > /var/tmp/scwrl_1589139739.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1589139739.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS2-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_136121491.pdb -s /var/tmp/to_scwrl_136121491.seq -o /var/tmp/from_scwrl_136121491.pdb > /var/tmp/scwrl_136121491.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_136121491.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS3-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1034358099.pdb -s /var/tmp/to_scwrl_1034358099.seq -o /var/tmp/from_scwrl_1034358099.pdb > /var/tmp/scwrl_1034358099.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1034358099.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS4-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_465468908.pdb -s /var/tmp/to_scwrl_465468908.seq -o /var/tmp/from_scwrl_465468908.pdb > /var/tmp/scwrl_465468908.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_465468908.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS5-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1815902208.pdb -s /var/tmp/to_scwrl_1815902208.seq -o /var/tmp/from_scwrl_1815902208.pdb > /var/tmp/scwrl_1815902208.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1815902208.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS1-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1576135278.pdb -s /var/tmp/to_scwrl_1576135278.seq -o /var/tmp/from_scwrl_1576135278.pdb > /var/tmp/scwrl_1576135278.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1576135278.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS2-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS3.pdb.gz looking for model 1 # Found a chain break before 332 # copying to AlignedFragments data structure # naming current conformation Pmodeller6_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_774716805.pdb -s /var/tmp/to_scwrl_774716805.seq -o /var/tmp/from_scwrl_774716805.pdb > /var/tmp/scwrl_774716805.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_774716805.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS3-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_539223406.pdb -s /var/tmp/to_scwrl_539223406.seq -o /var/tmp/from_scwrl_539223406.pdb > /var/tmp/scwrl_539223406.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_539223406.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS4-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_776164295.pdb -s /var/tmp/to_scwrl_776164295.seq -o /var/tmp/from_scwrl_776164295.pdb > /var/tmp/scwrl_776164295.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_776164295.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS1.pdb.gz looking for model 1 # Found a chain break before 370 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_300316768.pdb -s /var/tmp/to_scwrl_300316768.seq -o /var/tmp/from_scwrl_300316768.pdb > /var/tmp/scwrl_300316768.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_300316768.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_12752300.pdb -s /var/tmp/to_scwrl_12752300.seq -o /var/tmp/from_scwrl_12752300.pdb > /var/tmp/scwrl_12752300.log sh: line 1: 16641 Killed scwrl3 -i /var/tmp/to_scwrl_12752300.pdb -s /var/tmp/to_scwrl_12752300.seq -o /var/tmp/from_scwrl_12752300.pdb >/var/tmp/scwrl_12752300.log Error: Couldn't open file /var/tmp/from_scwrl_12752300.pdb or /var/tmp/from_scwrl_12752300.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_12752300_b.pdb or decoys//var/tmp/from_scwrl_12752300_b.pdb.gz for input Trying /var/tmp/from_scwrl_12752300_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_12752300_b.pdb or /var/tmp/from_scwrl_12752300_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_12752300_a.pdb or decoys//var/tmp/from_scwrl_12752300_a.pdb.gz for input Trying /var/tmp/from_scwrl_12752300_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_12752300_a.pdb or /var/tmp/from_scwrl_12752300_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_12752300.pdb or /var/tmp/from_scwrl_12752300_b.pdb or /var/tmp/from_scwrl_12752300_a.pdb Error: no new SCWRL conformation added # naming current conformation RAPTOR-ACE_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS3.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1086204481.pdb -s /var/tmp/to_scwrl_1086204481.seq -o /var/tmp/from_scwrl_1086204481.pdb > /var/tmp/scwrl_1086204481.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1086204481.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS4.pdb.gz looking for model 1 # Found a chain break before 359 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1271106261.pdb -s /var/tmp/to_scwrl_1271106261.seq -o /var/tmp/from_scwrl_1271106261.pdb > /var/tmp/scwrl_1271106261.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1271106261.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS5.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2116900977.pdb -s /var/tmp/to_scwrl_2116900977.seq -o /var/tmp/from_scwrl_2116900977.pdb > /var/tmp/scwrl_2116900977.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2116900977.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS1.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1828957416.pdb -s /var/tmp/to_scwrl_1828957416.seq -o /var/tmp/from_scwrl_1828957416.pdb > /var/tmp/scwrl_1828957416.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1828957416.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_55782098.pdb -s /var/tmp/to_scwrl_55782098.seq -o /var/tmp/from_scwrl_55782098.pdb > /var/tmp/scwrl_55782098.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_55782098.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_918012128.pdb -s /var/tmp/to_scwrl_918012128.seq -o /var/tmp/from_scwrl_918012128.pdb > /var/tmp/scwrl_918012128.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_918012128.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1418083910.pdb -s /var/tmp/to_scwrl_1418083910.seq -o /var/tmp/from_scwrl_1418083910.pdb > /var/tmp/scwrl_1418083910.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1418083910.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS5.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_971502796.pdb -s /var/tmp/to_scwrl_971502796.seq -o /var/tmp/from_scwrl_971502796.pdb > /var/tmp/scwrl_971502796.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_971502796.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS1.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2059857358.pdb -s /var/tmp/to_scwrl_2059857358.seq -o /var/tmp/from_scwrl_2059857358.pdb > /var/tmp/scwrl_2059857358.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2059857358.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_554759032.pdb -s /var/tmp/to_scwrl_554759032.seq -o /var/tmp/from_scwrl_554759032.pdb > /var/tmp/scwrl_554759032.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_554759032.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1257632697.pdb -s /var/tmp/to_scwrl_1257632697.seq -o /var/tmp/from_scwrl_1257632697.pdb > /var/tmp/scwrl_1257632697.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1257632697.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS4.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1738284395.pdb -s /var/tmp/to_scwrl_1738284395.seq -o /var/tmp/from_scwrl_1738284395.pdb > /var/tmp/scwrl_1738284395.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1738284395.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS5.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1946529943.pdb -s /var/tmp/to_scwrl_1946529943.seq -o /var/tmp/from_scwrl_1946529943.pdb > /var/tmp/scwrl_1946529943.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1946529943.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS5-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_232990333.pdb -s /var/tmp/to_scwrl_232990333.seq -o /var/tmp/from_scwrl_232990333.pdb > /var/tmp/scwrl_232990333.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_232990333.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS1-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_873170927.pdb -s /var/tmp/to_scwrl_873170927.seq -o /var/tmp/from_scwrl_873170927.pdb > /var/tmp/scwrl_873170927.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_873170927.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS2-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS3.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_289799448.pdb -s /var/tmp/to_scwrl_289799448.seq -o /var/tmp/from_scwrl_289799448.pdb > /var/tmp/scwrl_289799448.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_289799448.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS3-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS4.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1109838404.pdb -s /var/tmp/to_scwrl_1109838404.seq -o /var/tmp/from_scwrl_1109838404.pdb > /var/tmp/scwrl_1109838404.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1109838404.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS4-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS5.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_568731488.pdb -s /var/tmp/to_scwrl_568731488.seq -o /var/tmp/from_scwrl_568731488.pdb > /var/tmp/scwrl_568731488.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_568731488.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_385778729.pdb -s /var/tmp/to_scwrl_385778729.seq -o /var/tmp/from_scwrl_385778729.pdb > /var/tmp/scwrl_385778729.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_385778729.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL1-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1222903463.pdb -s /var/tmp/to_scwrl_1222903463.seq -o /var/tmp/from_scwrl_1222903463.pdb > /var/tmp/scwrl_1222903463.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1222903463.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL2-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_10387580.pdb -s /var/tmp/to_scwrl_10387580.seq -o /var/tmp/from_scwrl_10387580.pdb > /var/tmp/scwrl_10387580.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_10387580.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL3-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_521900220.pdb -s /var/tmp/to_scwrl_521900220.seq -o /var/tmp/from_scwrl_521900220.pdb > /var/tmp/scwrl_521900220.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_521900220.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL4-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_109777915.pdb -s /var/tmp/to_scwrl_109777915.seq -o /var/tmp/from_scwrl_109777915.pdb > /var/tmp/scwrl_109777915.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_109777915.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_475856489.pdb -s /var/tmp/to_scwrl_475856489.seq -o /var/tmp/from_scwrl_475856489.pdb > /var/tmp/scwrl_475856489.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_475856489.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL1-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_190318781.pdb -s /var/tmp/to_scwrl_190318781.seq -o /var/tmp/from_scwrl_190318781.pdb > /var/tmp/scwrl_190318781.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_190318781.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL2-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1685913194.pdb -s /var/tmp/to_scwrl_1685913194.seq -o /var/tmp/from_scwrl_1685913194.pdb > /var/tmp/scwrl_1685913194.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1685913194.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL3-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1250573293.pdb -s /var/tmp/to_scwrl_1250573293.seq -o /var/tmp/from_scwrl_1250573293.pdb > /var/tmp/scwrl_1250573293.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1250573293.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL4-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_729542187.pdb -s /var/tmp/to_scwrl_729542187.seq -o /var/tmp/from_scwrl_729542187.pdb > /var/tmp/scwrl_729542187.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_729542187.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS1.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # naming current conformation SAM_T06_server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_314593842.pdb -s /var/tmp/to_scwrl_314593842.seq -o /var/tmp/from_scwrl_314593842.pdb > /var/tmp/scwrl_314593842.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_314593842.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS1-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1550890061.pdb -s /var/tmp/to_scwrl_1550890061.seq -o /var/tmp/from_scwrl_1550890061.pdb > /var/tmp/scwrl_1550890061.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1550890061.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS2-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_742294487.pdb -s /var/tmp/to_scwrl_742294487.seq -o /var/tmp/from_scwrl_742294487.pdb > /var/tmp/scwrl_742294487.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_742294487.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS3-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1400798323.pdb -s /var/tmp/to_scwrl_1400798323.seq -o /var/tmp/from_scwrl_1400798323.pdb > /var/tmp/scwrl_1400798323.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1400798323.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS4-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_674512676.pdb -s /var/tmp/to_scwrl_674512676.seq -o /var/tmp/from_scwrl_674512676.pdb > /var/tmp/scwrl_674512676.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_674512676.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation SP3_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_711711818.pdb -s /var/tmp/to_scwrl_711711818.seq -o /var/tmp/from_scwrl_711711818.pdb > /var/tmp/scwrl_711711818.log sh: line 1: 16790 Killed scwrl3 -i /var/tmp/to_scwrl_711711818.pdb -s /var/tmp/to_scwrl_711711818.seq -o /var/tmp/from_scwrl_711711818.pdb >/var/tmp/scwrl_711711818.log Error: Couldn't open file /var/tmp/from_scwrl_711711818.pdb or /var/tmp/from_scwrl_711711818.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_711711818_b.pdb or decoys//var/tmp/from_scwrl_711711818_b.pdb.gz for input Trying /var/tmp/from_scwrl_711711818_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_711711818_b.pdb or /var/tmp/from_scwrl_711711818_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_711711818_a.pdb or decoys//var/tmp/from_scwrl_711711818_a.pdb.gz for input Trying /var/tmp/from_scwrl_711711818_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_711711818_a.pdb or /var/tmp/from_scwrl_711711818_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_711711818.pdb or /var/tmp/from_scwrl_711711818_b.pdb or /var/tmp/from_scwrl_711711818_a.pdb Error: no new SCWRL conformation added # naming current conformation SP3_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS2.pdb.gz looking for model 1 # Found a chain break before 333 # copying to AlignedFragments data structure # naming current conformation SP3_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1082272093.pdb -s /var/tmp/to_scwrl_1082272093.seq -o /var/tmp/from_scwrl_1082272093.pdb > /var/tmp/scwrl_1082272093.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1082272093.pdb # conformation set from SCWRL output # naming current conformation SP3_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS3.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation SP3_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_730294774.pdb -s /var/tmp/to_scwrl_730294774.seq -o /var/tmp/from_scwrl_730294774.pdb > /var/tmp/scwrl_730294774.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_730294774.pdb # conformation set from SCWRL output # naming current conformation SP3_TS3-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS4.pdb.gz looking for model 1 # Found a chain break before 354 # copying to AlignedFragments data structure # naming current conformation SP3_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1629723945.pdb -s /var/tmp/to_scwrl_1629723945.seq -o /var/tmp/from_scwrl_1629723945.pdb > /var/tmp/scwrl_1629723945.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1629723945.pdb # conformation set from SCWRL output # naming current conformation SP3_TS4-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS5.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation SP3_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_352872357.pdb -s /var/tmp/to_scwrl_352872357.seq -o /var/tmp/from_scwrl_352872357.pdb > /var/tmp/scwrl_352872357.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_352872357.pdb # conformation set from SCWRL output # naming current conformation SP3_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS1.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation SP4_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1701797570.pdb -s /var/tmp/to_scwrl_1701797570.seq -o /var/tmp/from_scwrl_1701797570.pdb > /var/tmp/scwrl_1701797570.log sh: line 1: 16868 Killed scwrl3 -i /var/tmp/to_scwrl_1701797570.pdb -s /var/tmp/to_scwrl_1701797570.seq -o /var/tmp/from_scwrl_1701797570.pdb >/var/tmp/scwrl_1701797570.log Error: Couldn't open file /var/tmp/from_scwrl_1701797570.pdb or /var/tmp/from_scwrl_1701797570.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1701797570_b.pdb or decoys//var/tmp/from_scwrl_1701797570_b.pdb.gz for input Trying /var/tmp/from_scwrl_1701797570_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1701797570_b.pdb or /var/tmp/from_scwrl_1701797570_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1701797570_a.pdb or decoys//var/tmp/from_scwrl_1701797570_a.pdb.gz for input Trying /var/tmp/from_scwrl_1701797570_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1701797570_a.pdb or /var/tmp/from_scwrl_1701797570_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1701797570.pdb or /var/tmp/from_scwrl_1701797570_b.pdb or /var/tmp/from_scwrl_1701797570_a.pdb Error: no new SCWRL conformation added # naming current conformation SP4_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS2.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation SP4_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1542097657.pdb -s /var/tmp/to_scwrl_1542097657.seq -o /var/tmp/from_scwrl_1542097657.pdb > /var/tmp/scwrl_1542097657.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1542097657.pdb # conformation set from SCWRL output # naming current conformation SP4_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS3.pdb.gz looking for model 1 # Found a chain break before 329 # copying to AlignedFragments data structure # naming current conformation SP4_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_907631390.pdb -s /var/tmp/to_scwrl_907631390.seq -o /var/tmp/from_scwrl_907631390.pdb > /var/tmp/scwrl_907631390.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_907631390.pdb # conformation set from SCWRL output # naming current conformation SP4_TS3-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS4.pdb.gz looking for model 1 # Found a chain break before 369 # copying to AlignedFragments data structure # naming current conformation SP4_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_811946621.pdb -s /var/tmp/to_scwrl_811946621.seq -o /var/tmp/from_scwrl_811946621.pdb > /var/tmp/scwrl_811946621.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_811946621.pdb # conformation set from SCWRL output # naming current conformation SP4_TS4-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS5.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation SP4_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1132898405.pdb -s /var/tmp/to_scwrl_1132898405.seq -o /var/tmp/from_scwrl_1132898405.pdb > /var/tmp/scwrl_1132898405.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1132898405.pdb # conformation set from SCWRL output # naming current conformation SP4_TS5-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS1.pdb.gz looking for model 1 # Found a chain break before 337 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_706677686.pdb -s /var/tmp/to_scwrl_706677686.seq -o /var/tmp/from_scwrl_706677686.pdb > /var/tmp/scwrl_706677686.log sh: line 1: 16936 Killed scwrl3 -i /var/tmp/to_scwrl_706677686.pdb -s /var/tmp/to_scwrl_706677686.seq -o /var/tmp/from_scwrl_706677686.pdb >/var/tmp/scwrl_706677686.log Error: Couldn't open file /var/tmp/from_scwrl_706677686.pdb or /var/tmp/from_scwrl_706677686.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_706677686_b.pdb or decoys//var/tmp/from_scwrl_706677686_b.pdb.gz for input Trying /var/tmp/from_scwrl_706677686_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_706677686_b.pdb or /var/tmp/from_scwrl_706677686_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_706677686_a.pdb or decoys//var/tmp/from_scwrl_706677686_a.pdb.gz for input Trying /var/tmp/from_scwrl_706677686_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_706677686_a.pdb or /var/tmp/from_scwrl_706677686_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_706677686.pdb or /var/tmp/from_scwrl_706677686_b.pdb or /var/tmp/from_scwrl_706677686_a.pdb Error: no new SCWRL conformation added # naming current conformation SPARKS2_TS1-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS2.pdb.gz looking for model 1 # Found a chain break before 367 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1044936954.pdb -s /var/tmp/to_scwrl_1044936954.seq -o /var/tmp/from_scwrl_1044936954.pdb > /var/tmp/scwrl_1044936954.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1044936954.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS2-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS3.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2006069332.pdb -s /var/tmp/to_scwrl_2006069332.seq -o /var/tmp/from_scwrl_2006069332.pdb > /var/tmp/scwrl_2006069332.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2006069332.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS3-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS4.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_996477134.pdb -s /var/tmp/to_scwrl_996477134.seq -o /var/tmp/from_scwrl_996477134.pdb > /var/tmp/scwrl_996477134.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_996477134.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS4-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_7291711.pdb -s /var/tmp/to_scwrl_7291711.seq -o /var/tmp/from_scwrl_7291711.pdb > /var/tmp/scwrl_7291711.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_7291711.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS5-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_427317173.pdb -s /var/tmp/to_scwrl_427317173.seq -o /var/tmp/from_scwrl_427317173.pdb > /var/tmp/scwrl_427317173.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_427317173.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1382255862.pdb -s /var/tmp/to_scwrl_1382255862.seq -o /var/tmp/from_scwrl_1382255862.pdb > /var/tmp/scwrl_1382255862.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1382255862.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS2-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1230195175.pdb -s /var/tmp/to_scwrl_1230195175.seq -o /var/tmp/from_scwrl_1230195175.pdb > /var/tmp/scwrl_1230195175.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1230195175.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS3-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_437704754.pdb -s /var/tmp/to_scwrl_437704754.seq -o /var/tmp/from_scwrl_437704754.pdb > /var/tmp/scwrl_437704754.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_437704754.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS4-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_expm_TS1.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)S50.CA and (T0301)H57.CA only 0.000 apart, marking (T0301)H57.CA as missing WARNING: atoms too close: (T0301)P51.CA and (T0301)I58.CA only 0.000 apart, marking (T0301)I58.CA as missing WARNING: atoms too close: (T0301)Y88.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)I93.CA as missing WARNING: atoms too close: (T0301)G89.CA and (T0301)D94.CA only 0.000 apart, marking (T0301)D94.CA as missing WARNING: atoms too close: (T0301)V98.CA and (T0301)S101.CA only 0.000 apart, marking (T0301)S101.CA as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)F169.CA and (T0301)V175.CA only 0.000 apart, marking (T0301)V175.CA as missing WARNING: atoms too close: (T0301)P170.CA and (T0301)L176.CA only 0.000 apart, marking (T0301)L176.CA as missing WARNING: atoms too close: (T0301)A171.CA and (T0301)E177.CA only 0.000 apart, marking (T0301)E177.CA as missing WARNING: atoms too close: (T0301)S182.CA and (T0301)P193.CA only 0.000 apart, marking (T0301)P193.CA as missing WARNING: atoms too close: (T0301)D183.CA and (T0301)T194.CA only 0.000 apart, marking (T0301)T194.CA as missing WARNING: atoms too close: (T0301)D184.CA and (T0301)G195.CA only 0.000 apart, marking (T0301)D184.CA as missing WARNING: atoms too close: (T0301)E227.CA and (T0301)R231.CA only 0.000 apart, marking (T0301)R231.CA as missing WARNING: atoms too close: (T0301)I228.CA and (T0301)G232.CA only 0.000 apart, marking (T0301)I228.CA as missing WARNING: atoms too close: (T0301)T233.CA and (T0301)N240.CA only 0.000 apart, marking (T0301)N240.CA as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.N only 0.000 apart, marking (T0301)E234.CA as missing WARNING: atoms too close: (T0301)G241.N and (T0301)G241.CA only 0.000 apart, marking (T0301)G241.CA as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.CA only 0.000 apart, marking (T0301)G241.CA as missing WARNING: atoms too close: (T0301)G241.CA and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)G241.N and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)N240.CA and (T0301)D242.CA only 0.000 apart, marking (T0301)D242.CA as missing WARNING: atoms too close: (T0301)T233.CA and (T0301)D242.CA only 0.000 apart, marking (T0301)D242.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_expm_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1904156082.pdb -s /var/tmp/to_scwrl_1904156082.seq -o /var/tmp/from_scwrl_1904156082.pdb > /var/tmp/scwrl_1904156082.log Error: Couldn't open file /var/tmp/from_scwrl_1904156082.pdb or /var/tmp/from_scwrl_1904156082.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1904156082_b.pdb or decoys//var/tmp/from_scwrl_1904156082_b.pdb.gz for input Trying /var/tmp/from_scwrl_1904156082_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1904156082_b.pdb or /var/tmp/from_scwrl_1904156082_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1904156082_a.pdb or decoys//var/tmp/from_scwrl_1904156082_a.pdb.gz for input Trying /var/tmp/from_scwrl_1904156082_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1904156082_a.pdb or /var/tmp/from_scwrl_1904156082_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1904156082.pdb or /var/tmp/from_scwrl_1904156082_b.pdb or /var/tmp/from_scwrl_1904156082_a.pdb Error: no new SCWRL conformation added # naming current conformation UNI-EID_expm_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1339973090.pdb -s /var/tmp/to_scwrl_1339973090.seq -o /var/tmp/from_scwrl_1339973090.pdb > /var/tmp/scwrl_1339973090.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1339973090.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_913561243.pdb -s /var/tmp/to_scwrl_913561243.seq -o /var/tmp/from_scwrl_913561243.pdb > /var/tmp/scwrl_913561243.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_913561243.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL2-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2094474863.pdb -s /var/tmp/to_scwrl_2094474863.seq -o /var/tmp/from_scwrl_2094474863.pdb > /var/tmp/scwrl_2094474863.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2094474863.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL3-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_878402638.pdb -s /var/tmp/to_scwrl_878402638.seq -o /var/tmp/from_scwrl_878402638.pdb > /var/tmp/scwrl_878402638.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_878402638.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL4-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS1.pdb.gz looking for model 1 # Found a chain break before 381 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_16650889.pdb -s /var/tmp/to_scwrl_16650889.seq -o /var/tmp/from_scwrl_16650889.pdb > /var/tmp/scwrl_16650889.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_16650889.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_676533404.pdb -s /var/tmp/to_scwrl_676533404.seq -o /var/tmp/from_scwrl_676533404.pdb > /var/tmp/scwrl_676533404.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_676533404.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS3.pdb.gz looking for model 1 # Found a chain break before 366 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1192996480.pdb -s /var/tmp/to_scwrl_1192996480.seq -o /var/tmp/from_scwrl_1192996480.pdb > /var/tmp/scwrl_1192996480.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1192996480.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS4.pdb.gz looking for model 1 # Found a chain break before 366 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1567540950.pdb -s /var/tmp/to_scwrl_1567540950.seq -o /var/tmp/from_scwrl_1567540950.pdb > /var/tmp/scwrl_1567540950.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1567540950.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS5.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1418827890.pdb -s /var/tmp/to_scwrl_1418827890.seq -o /var/tmp/from_scwrl_1418827890.pdb > /var/tmp/scwrl_1418827890.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1418827890.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS5-scwrl # ReadConformPDB reading from PDB file servers/beautshot_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation beautshot_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_446311157.pdb -s /var/tmp/to_scwrl_446311157.seq -o /var/tmp/from_scwrl_446311157.pdb > /var/tmp/scwrl_446311157.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_446311157.pdb # conformation set from SCWRL output # naming current conformation beautshot_TS1-scwrl # ReadConformPDB reading from PDB file servers/beautshotbase_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation beautshotbase_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_94569979.pdb -s /var/tmp/to_scwrl_94569979.seq -o /var/tmp/from_scwrl_94569979.pdb > /var/tmp/scwrl_94569979.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_94569979.pdb # conformation set from SCWRL output # naming current conformation beautshotbase_TS1-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2130539708.pdb -s /var/tmp/to_scwrl_2130539708.seq -o /var/tmp/from_scwrl_2130539708.pdb > /var/tmp/scwrl_2130539708.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2130539708.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL1-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1528583250.pdb -s /var/tmp/to_scwrl_1528583250.seq -o /var/tmp/from_scwrl_1528583250.pdb > /var/tmp/scwrl_1528583250.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1528583250.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL2-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_824864753.pdb -s /var/tmp/to_scwrl_824864753.seq -o /var/tmp/from_scwrl_824864753.pdb > /var/tmp/scwrl_824864753.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_824864753.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL3-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1612780007.pdb -s /var/tmp/to_scwrl_1612780007.seq -o /var/tmp/from_scwrl_1612780007.pdb > /var/tmp/scwrl_1612780007.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1612780007.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL4-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1881455608.pdb -s /var/tmp/to_scwrl_1881455608.seq -o /var/tmp/from_scwrl_1881455608.pdb > /var/tmp/scwrl_1881455608.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1881455608.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL5-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_379178676.pdb -s /var/tmp/to_scwrl_379178676.seq -o /var/tmp/from_scwrl_379178676.pdb > /var/tmp/scwrl_379178676.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_379178676.pdb # conformation set from SCWRL output # naming current conformation gtg_AL1-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1007394018.pdb -s /var/tmp/to_scwrl_1007394018.seq -o /var/tmp/from_scwrl_1007394018.pdb > /var/tmp/scwrl_1007394018.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1007394018.pdb # conformation set from SCWRL output # naming current conformation gtg_AL2-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_641603351.pdb -s /var/tmp/to_scwrl_641603351.seq -o /var/tmp/from_scwrl_641603351.pdb > /var/tmp/scwrl_641603351.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_641603351.pdb # conformation set from SCWRL output # naming current conformation gtg_AL3-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1191125296.pdb -s /var/tmp/to_scwrl_1191125296.seq -o /var/tmp/from_scwrl_1191125296.pdb > /var/tmp/scwrl_1191125296.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1191125296.pdb # conformation set from SCWRL output # naming current conformation gtg_AL4-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2140292423.pdb -s /var/tmp/to_scwrl_2140292423.seq -o /var/tmp/from_scwrl_2140292423.pdb > /var/tmp/scwrl_2140292423.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2140292423.pdb # conformation set from SCWRL output # naming current conformation gtg_AL5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1348281036.pdb -s /var/tmp/to_scwrl_1348281036.seq -o /var/tmp/from_scwrl_1348281036.pdb > /var/tmp/scwrl_1348281036.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1348281036.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS2.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_88578603.pdb -s /var/tmp/to_scwrl_88578603.seq -o /var/tmp/from_scwrl_88578603.pdb > /var/tmp/scwrl_88578603.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_88578603.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS3.pdb.gz looking for model 1 # Found a chain break before 334 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1998878108.pdb -s /var/tmp/to_scwrl_1998878108.seq -o /var/tmp/from_scwrl_1998878108.pdb > /var/tmp/scwrl_1998878108.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1998878108.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS4.pdb.gz looking for model 1 # Found a chain break before 353 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_197274523.pdb -s /var/tmp/to_scwrl_197274523.seq -o /var/tmp/from_scwrl_197274523.pdb > /var/tmp/scwrl_197274523.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_197274523.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS5.pdb.gz looking for model 1 # Found a chain break before 323 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_95870315.pdb -s /var/tmp/to_scwrl_95870315.seq -o /var/tmp/from_scwrl_95870315.pdb > /var/tmp/scwrl_95870315.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_95870315.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS1.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)Y230.O and (T0301)R231.N only 0.000 apart, marking (T0301)R231.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_278711635.pdb -s /var/tmp/to_scwrl_278711635.seq -o /var/tmp/from_scwrl_278711635.pdb > /var/tmp/scwrl_278711635.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_278711635.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS2.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)V203.O and (T0301)P204.N only 0.000 apart, marking (T0301)P204.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1579530386.pdb -s /var/tmp/to_scwrl_1579530386.seq -o /var/tmp/from_scwrl_1579530386.pdb > /var/tmp/scwrl_1579530386.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1579530386.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS3.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1326065490.pdb -s /var/tmp/to_scwrl_1326065490.seq -o /var/tmp/from_scwrl_1326065490.pdb > /var/tmp/scwrl_1326065490.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1326065490.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS4.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)R305.O and (T0301)A306.N only 0.000 apart, marking (T0301)A306.N as missing WARNING: atoms too close: (T0301)H351.O and (T0301)P352.N only 0.000 apart, marking (T0301)P352.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_716416389.pdb -s /var/tmp/to_scwrl_716416389.seq -o /var/tmp/from_scwrl_716416389.pdb > /var/tmp/scwrl_716416389.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_716416389.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS5.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)I7.O and (T0301)R8.N only 0.000 apart, marking (T0301)R8.N as missing WARNING: atoms too close: (T0301)I9.O and (T0301)P10.N only 0.000 apart, marking (T0301)P10.N as missing WARNING: atoms too close: (T0301)E27.O and (T0301)D28.N only 0.000 apart, marking (T0301)D28.N as missing WARNING: atoms too close: (T0301)P30.O and (T0301)E31.N only 0.000 apart, marking (T0301)E31.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1336202821.pdb -s /var/tmp/to_scwrl_1336202821.seq -o /var/tmp/from_scwrl_1336202821.pdb > /var/tmp/scwrl_1336202821.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1336202821.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_518554934.pdb -s /var/tmp/to_scwrl_518554934.seq -o /var/tmp/from_scwrl_518554934.pdb > /var/tmp/scwrl_518554934.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_518554934.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1629977631.pdb -s /var/tmp/to_scwrl_1629977631.seq -o /var/tmp/from_scwrl_1629977631.pdb > /var/tmp/scwrl_1629977631.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1629977631.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1283194038.pdb -s /var/tmp/to_scwrl_1283194038.seq -o /var/tmp/from_scwrl_1283194038.pdb > /var/tmp/scwrl_1283194038.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1283194038.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1396957572.pdb -s /var/tmp/to_scwrl_1396957572.seq -o /var/tmp/from_scwrl_1396957572.pdb > /var/tmp/scwrl_1396957572.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1396957572.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1646628520.pdb -s /var/tmp/to_scwrl_1646628520.seq -o /var/tmp/from_scwrl_1646628520.pdb > /var/tmp/scwrl_1646628520.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1646628520.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS5-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1959727442.pdb -s /var/tmp/to_scwrl_1959727442.seq -o /var/tmp/from_scwrl_1959727442.pdb > /var/tmp/scwrl_1959727442.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1959727442.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS1-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_442470406.pdb -s /var/tmp/to_scwrl_442470406.seq -o /var/tmp/from_scwrl_442470406.pdb > /var/tmp/scwrl_442470406.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_442470406.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS2-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS3.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1066685824.pdb -s /var/tmp/to_scwrl_1066685824.seq -o /var/tmp/from_scwrl_1066685824.pdb > /var/tmp/scwrl_1066685824.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1066685824.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS3-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS4.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1231071685.pdb -s /var/tmp/to_scwrl_1231071685.seq -o /var/tmp/from_scwrl_1231071685.pdb > /var/tmp/scwrl_1231071685.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1231071685.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS4-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS5.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_888781563.pdb -s /var/tmp/to_scwrl_888781563.seq -o /var/tmp/from_scwrl_888781563.pdb > /var/tmp/scwrl_888781563.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_888781563.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS5-scwrl # ReadConformPDB reading from PDB file servers/mGen-3D_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation mGen-3D_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1161255802.pdb -s /var/tmp/to_scwrl_1161255802.seq -o /var/tmp/from_scwrl_1161255802.pdb > /var/tmp/scwrl_1161255802.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1161255802.pdb # conformation set from SCWRL output # naming current conformation mGen-3D_TS1-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1214127747.pdb -s /var/tmp/to_scwrl_1214127747.seq -o /var/tmp/from_scwrl_1214127747.pdb > /var/tmp/scwrl_1214127747.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1214127747.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS1-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS2.pdb.gz looking for model 1 WARNING: atom 1 has residue number 5 < previous residue 395 in servers/nFOLD_TS2.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_269881167.pdb -s /var/tmp/to_scwrl_269881167.seq -o /var/tmp/from_scwrl_269881167.pdb > /var/tmp/scwrl_269881167.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_269881167.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS2-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1986120555.pdb -s /var/tmp/to_scwrl_1986120555.seq -o /var/tmp/from_scwrl_1986120555.pdb > /var/tmp/scwrl_1986120555.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1986120555.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS3-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_679424108.pdb -s /var/tmp/to_scwrl_679424108.seq -o /var/tmp/from_scwrl_679424108.pdb > /var/tmp/scwrl_679424108.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_679424108.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS4-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_3853128.pdb -s /var/tmp/to_scwrl_3853128.seq -o /var/tmp/from_scwrl_3853128.pdb > /var/tmp/scwrl_3853128.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_3853128.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS5-scwrl # ReadConformPDB reading from PDB file servers/panther2_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation panther2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_217815585.pdb -s /var/tmp/to_scwrl_217815585.seq -o /var/tmp/from_scwrl_217815585.pdb > /var/tmp/scwrl_217815585.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_217815585.pdb # conformation set from SCWRL output # naming current conformation panther2_TS1-scwrl # ReadConformPDB reading from PDB file servers/shub_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation shub_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1686818125.pdb -s /var/tmp/to_scwrl_1686818125.seq -o /var/tmp/from_scwrl_1686818125.pdb > /var/tmp/scwrl_1686818125.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1686818125.pdb # conformation set from SCWRL output # naming current conformation shub_TS1-scwrl # command:CPU_time= 125.579 sec, elapsed time= 3200.76 sec) # command:# Prefix for output files set to decoys/ # command:# Will now start reporting costs to decoys/evaluate.rdb # command:# CostConform Warning: Couldn't open file decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot or decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot.gz for input Trying /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot # Reading spots from /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot shub_TS1-scwrl costs 0 real_cost = 251.78 shub_TS1 costs 0 real_cost = 251.57 panther2_TS1-scwrl costs 0 real_cost = 789.229 panther2_TS1 costs 0 real_cost = 795.014 nFOLD_TS5-scwrl costs 0 real_cost = 410.976 nFOLD_TS5 costs 0 real_cost = 520.531 nFOLD_TS4-scwrl costs 0 real_cost = 410.557 nFOLD_TS4 costs 0 real_cost = 495.036 nFOLD_TS3-scwrl costs 0 real_cost = 462.565 nFOLD_TS3 costs 0 real_cost = 548.698 nFOLD_TS2-scwrl costs 0 real_cost = 606.989 nFOLD_TS2 costs 0 real_cost = 679.742 nFOLD_TS1-scwrl costs 0 real_cost = 329.2 nFOLD_TS1 costs 0 real_cost = 469.871 mGen-3D_TS1-scwrl costs 0 real_cost = 332.093 mGen-3D_TS1 costs 0 real_cost = 464.733 keasar-server_TS5-scwrl costs 0 real_cost = 277.04 keasar-server_TS5 costs 0 real_cost = 280.07 keasar-server_TS4-scwrl costs 0 real_cost = 272.387 keasar-server_TS4 costs 0 real_cost = 276.537 keasar-server_TS3-scwrl costs 0 real_cost = 223.38 keasar-server_TS3 costs 0 real_cost = 236.507 keasar-server_TS2-scwrl costs 0 real_cost = 244.181 keasar-server_TS2 costs 0 real_cost = 245.175 keasar-server_TS1-scwrl costs 0 real_cost = 210.833 keasar-server_TS1 costs 0 real_cost = 218.872 karypis.srv_TS5-scwrl costs 0 real_cost = 415.582 karypis.srv_TS5 costs 0 real_cost = 411.622 karypis.srv_TS4-scwrl costs 0 real_cost = 389.391 karypis.srv_TS4 costs 0 real_cost = 386.253 karypis.srv_TS3-scwrl costs 0 real_cost = 423.04 karypis.srv_TS3 costs 0 real_cost = 419.012 karypis.srv_TS2-scwrl costs 0 real_cost = 381.088 karypis.srv_TS2 costs 0 real_cost = 379.821 karypis.srv_TS1-scwrl costs 0 real_cost = 260.158 karypis.srv_TS1 costs 0 real_cost = 256.466 karypis.srv.4_TS5-scwrl costs 0 real_cost = 417.957 karypis.srv.4_TS5 costs 0 real_cost = 418.59 karypis.srv.4_TS4-scwrl costs 0 real_cost = 402.691 karypis.srv.4_TS4 costs 0 real_cost = 403.608 karypis.srv.4_TS3-scwrl costs 0 real_cost = 400.304 karypis.srv.4_TS3 costs 0 real_cost = 400.311 karypis.srv.4_TS2-scwrl costs 0 real_cost = 404.71 karypis.srv.4_TS2 costs 0 real_cost = 404.71 karypis.srv.4_TS1-scwrl costs 0 real_cost = 403.975 karypis.srv.4_TS1 costs 0 real_cost = 404.258 karypis.srv.2_TS5-scwrl costs 0 real_cost = 358.539 karypis.srv.2_TS5 costs 0 real_cost = 358.539 karypis.srv.2_TS4-scwrl costs 0 real_cost = 375.57 karypis.srv.2_TS4 costs 0 real_cost = 375.57 karypis.srv.2_TS3-scwrl costs 0 real_cost = 299.901 karypis.srv.2_TS3 costs 0 real_cost = 299.748 karypis.srv.2_TS2-scwrl costs 0 real_cost = 407.07 karypis.srv.2_TS2 costs 0 real_cost = 407.089 karypis.srv.2_TS1-scwrl costs 0 real_cost = 282.34 karypis.srv.2_TS1 costs 0 real_cost = 282.334 gtg_AL5-scwrl costs 0 real_cost = 774.708 gtg_AL5 costs 0 real_cost = 800.037 gtg_AL4-scwrl costs 0 real_cost = 774.612 gtg_AL4 costs 0 real_cost = 816.242 gtg_AL3-scwrl costs 0 real_cost = 779.418 gtg_AL3 costs 0 real_cost = 805.933 gtg_AL2-scwrl costs 0 real_cost = 788.094 gtg_AL2 costs 0 real_cost = 822.547 gtg_AL1-scwrl costs 0 real_cost = 768.22 gtg_AL1 costs 0 real_cost = 798.014 forecast-s_AL5-scwrl costs 0 real_cost = 733.921 forecast-s_AL5 costs 0 real_cost = 808.311 forecast-s_AL4-scwrl costs 0 real_cost = 708.197 forecast-s_AL4 costs 0 real_cost = 797.571 forecast-s_AL3-scwrl costs 0 real_cost = 905.1 forecast-s_AL3 costs 0 real_cost = 927.875 forecast-s_AL2-scwrl costs 0 real_cost = 807.212 forecast-s_AL2 costs 0 real_cost = 868.489 forecast-s_AL1-scwrl costs 0 real_cost = 789.156 forecast-s_AL1 costs 0 real_cost = 857.722 beautshotbase_TS1-scwrl costs 0 real_cost = 233.855 beautshotbase_TS1 costs 0 real_cost = 232.164 beautshot_TS1-scwrl costs 0 real_cost = 228.227 beautshot_TS1 costs 0 real_cost = 229.1 Zhang-Server_TS5-scwrl costs 0 real_cost = 196.818 Zhang-Server_TS5 costs 0 real_cost = 199.001 Zhang-Server_TS4-scwrl costs 0 real_cost = 187.1 Zhang-Server_TS4 costs 0 real_cost = 186.925 Zhang-Server_TS3-scwrl costs 0 real_cost = 202.094 Zhang-Server_TS3 costs 0 real_cost = 207.931 Zhang-Server_TS2-scwrl costs 0 real_cost = 170.412 Zhang-Server_TS2 costs 0 real_cost = 173.473 Zhang-Server_TS1-scwrl costs 0 real_cost = 171.283 Zhang-Server_TS1 costs 0 real_cost = 174.45 UNI-EID_sfst_AL4-scwrl costs 0 real_cost = 619.643 UNI-EID_sfst_AL4 costs 0 real_cost = 646.739 UNI-EID_sfst_AL3-scwrl costs 0 real_cost = 621.08 UNI-EID_sfst_AL3 costs 0 real_cost = 661.455 UNI-EID_sfst_AL2-scwrl costs 0 real_cost = 514.264 UNI-EID_sfst_AL2 costs 0 real_cost = 609.564 UNI-EID_sfst_AL1-scwrl costs 0 real_cost = 463.148 UNI-EID_sfst_AL1 costs 0 real_cost = 553.087 UNI-EID_expm_TS1-scwrl costs 0 real_cost = 379.845 UNI-EID_bnmx_TS4-scwrl costs 0 real_cost = 489.212 UNI-EID_bnmx_TS4 costs 0 real_cost = 598.706 UNI-EID_bnmx_TS3-scwrl costs 0 real_cost = 495.137 UNI-EID_bnmx_TS3 costs 0 real_cost = 623.452 UNI-EID_bnmx_TS2-scwrl costs 0 real_cost = 357.191 UNI-EID_bnmx_TS2 costs 0 real_cost = 502.983 UNI-EID_bnmx_TS1-scwrl costs 0 real_cost = 388.715 UNI-EID_bnmx_TS1 costs 0 real_cost = 507.494 SPARKS2_TS5-scwrl costs 0 real_cost = 202.229 SPARKS2_TS5 costs 0 real_cost = 202.418 SPARKS2_TS4-scwrl costs 0 real_cost = 254.184 SPARKS2_TS4 costs 0 real_cost = 254.53 SPARKS2_TS3-scwrl costs 0 real_cost = 193.153 SPARKS2_TS3 costs 0 real_cost = 192.301 SPARKS2_TS2-scwrl costs 0 real_cost = 201.34 SPARKS2_TS2 costs 0 real_cost = 200.449 SPARKS2_TS1-scwrl costs 0 real_cost = 214.865 SP4_TS5-scwrl costs 0 real_cost = 244.408 SP4_TS5 costs 0 real_cost = 244.947 SP4_TS4-scwrl costs 0 real_cost = 254.611 SP4_TS4 costs 0 real_cost = 252.872 SP4_TS3-scwrl costs 0 real_cost = 174.972 SP4_TS3 costs 0 real_cost = 175.66 SP4_TS2-scwrl costs 0 real_cost = 194.92 SP4_TS2 costs 0 real_cost = 199.631 SP4_TS1-scwrl costs 0 real_cost = 211.231 SP3_TS5-scwrl costs 0 real_cost = 278.74 SP3_TS5 costs 0 real_cost = 282.074 SP3_TS4-scwrl costs 0 real_cost = 229.078 SP3_TS4 costs 0 real_cost = 231.775 SP3_TS3-scwrl costs 0 real_cost = 266.917 SP3_TS3 costs 0 real_cost = 268.051 SP3_TS2-scwrl costs 0 real_cost = 230.949 SP3_TS2 costs 0 real_cost = 236.217 SP3_TS1-scwrl costs 0 real_cost = 184.498 SAM_T06_server_TS5-scwrl costs 0 real_cost = 411.482 SAM_T06_server_TS5 costs 0 real_cost = 360.033 SAM_T06_server_TS4-scwrl costs 0 real_cost = 505.213 SAM_T06_server_TS4 costs 0 real_cost = 443.119 SAM_T06_server_TS3-scwrl costs 0 real_cost = 555.109 SAM_T06_server_TS3 costs 0 real_cost = 482.678 SAM_T06_server_TS2-scwrl costs 0 real_cost = 444.195 SAM_T06_server_TS2 costs 0 real_cost = 361.573 SAM_T06_server_TS1-scwrl costs 0 real_cost = 194.292 SAM_T06_server_TS1 costs 0 real_cost = 196.386 SAM-T99_AL5-scwrl costs 0 real_cost = 628.853 SAM-T99_AL5 costs 0 real_cost = 720.656 SAM-T99_AL4-scwrl costs 0 real_cost = 699.819 SAM-T99_AL4 costs 0 real_cost = 720.003 SAM-T99_AL3-scwrl costs 0 real_cost = 697.174 SAM-T99_AL3 costs 0 real_cost = 715.384 SAM-T99_AL2-scwrl costs 0 real_cost = 699.19 SAM-T99_AL2 costs 0 real_cost = 715.965 SAM-T99_AL1-scwrl costs 0 real_cost = 691.343 SAM-T99_AL1 costs 0 real_cost = 718.265 SAM-T02_AL5-scwrl costs 0 real_cost = 449.952 SAM-T02_AL5 costs 0 real_cost = 564.743 SAM-T02_AL4-scwrl costs 0 real_cost = 452.611 SAM-T02_AL4 costs 0 real_cost = 578.111 SAM-T02_AL3-scwrl costs 0 real_cost = 456.427 SAM-T02_AL3 costs 0 real_cost = 565.858 SAM-T02_AL2-scwrl costs 0 real_cost = 474.989 SAM-T02_AL2 costs 0 real_cost = 587.557 SAM-T02_AL1-scwrl costs 0 real_cost = 439.155 SAM-T02_AL1 costs 0 real_cost = 581.829 ROBETTA_TS5-scwrl costs 0 real_cost = 212.35 ROBETTA_TS5 costs 0 real_cost = 213.055 ROBETTA_TS4-scwrl costs 0 real_cost = 228.074 ROBETTA_TS4 costs 0 real_cost = 230.826 ROBETTA_TS3-scwrl costs 0 real_cost = 228.666 ROBETTA_TS3 costs 0 real_cost = 231.012 ROBETTA_TS2-scwrl costs 0 real_cost = 175.537 ROBETTA_TS2 costs 0 real_cost = 178.435 ROBETTA_TS1-scwrl costs 0 real_cost = 189.733 ROBETTA_TS1 costs 0 real_cost = 190.465 RAPTOR_TS5-scwrl costs 0 real_cost = 164.705 RAPTOR_TS5 costs 0 real_cost = 169.954 RAPTOR_TS4-scwrl costs 0 real_cost = 144.671 RAPTOR_TS4 costs 0 real_cost = 151.48 RAPTOR_TS3-scwrl costs 0 real_cost = 266.832 RAPTOR_TS3 costs 0 real_cost = 269.236 RAPTOR_TS2-scwrl costs 0 real_cost = 204.933 RAPTOR_TS2 costs 0 real_cost = 205.773 RAPTOR_TS1-scwrl costs 0 real_cost = 166.638 RAPTOR_TS1 costs 0 real_cost = 173.811 RAPTORESS_TS5-scwrl costs 0 real_cost = 204.995 RAPTORESS_TS5 costs 0 real_cost = 210.653 RAPTORESS_TS4-scwrl costs 0 real_cost = 227.34 RAPTORESS_TS4 costs 0 real_cost = 239.09 RAPTORESS_TS3-scwrl costs 0 real_cost = 221.251 RAPTORESS_TS3 costs 0 real_cost = 226.261 RAPTORESS_TS2-scwrl costs 0 real_cost = 170.221 RAPTORESS_TS2 costs 0 real_cost = 173.809 RAPTORESS_TS1-scwrl costs 0 real_cost = 181.358 RAPTORESS_TS1 costs 0 real_cost = 190.784 RAPTOR-ACE_TS5-scwrl costs 0 real_cost = 192.861 RAPTOR-ACE_TS5 costs 0 real_cost = 201.334 RAPTOR-ACE_TS4-scwrl costs 0 real_cost = 191.497 RAPTOR-ACE_TS4 costs 0 real_cost = 202.32 RAPTOR-ACE_TS3-scwrl costs 0 real_cost = 206.336 RAPTOR-ACE_TS3 costs 0 real_cost = 209.381 RAPTOR-ACE_TS2-scwrl costs 0 real_cost = 184.498 RAPTOR-ACE_TS1-scwrl costs 0 real_cost = 167.646 RAPTOR-ACE_TS1 costs 0 real_cost = 168.901 Pmodeller6_TS5-scwrl costs 0 real_cost = 291.817 Pmodeller6_TS5 costs 0 real_cost = 288.284 Pmodeller6_TS4-scwrl costs 0 real_cost = 214.039 Pmodeller6_TS4 costs 0 real_cost = 213.375 Pmodeller6_TS3-scwrl costs 0 real_cost = 183.885 Pmodeller6_TS3 costs 0 real_cost = 188.597 Pmodeller6_TS2-scwrl costs 0 real_cost = 220.94 Pmodeller6_TS2 costs 0 real_cost = 219.632 Pmodeller6_TS1-scwrl costs 0 real_cost = 281.968 Pmodeller6_TS1 costs 0 real_cost = 277.346 Phyre-2_TS5-scwrl costs 0 real_cost = 309.516 Phyre-2_TS5 costs 0 real_cost = 305.035 Phyre-2_TS4-scwrl costs 0 real_cost = 316.057 Phyre-2_TS4 costs 0 real_cost = 316.529 Phyre-2_TS3-scwrl costs 0 real_cost = 276.942 Phyre-2_TS3 costs 0 real_cost = 271.322 Phyre-2_TS2-scwrl costs 0 real_cost = 253.212 Phyre-2_TS2 costs 0 real_cost = 252.363 Phyre-2_TS1-scwrl costs 0 real_cost = 336.657 Phyre-2_TS1 costs 0 real_cost = 328.992 Phyre-1_TS1-scwrl costs 0 real_cost = 545.461 Phyre-1_TS1 costs 0 real_cost = 534.807 Pcons6_TS5-scwrl costs 0 real_cost = 255.845 Pcons6_TS5 costs 0 real_cost = 254.744 Pcons6_TS4-scwrl costs 0 real_cost = 183.885 Pcons6_TS4 costs 0 real_cost = 188.597 Pcons6_TS3-scwrl costs 0 real_cost = 223.751 Pcons6_TS3 costs 0 real_cost = 220.407 Pcons6_TS2-scwrl costs 0 real_cost = 214.039 Pcons6_TS2 costs 0 real_cost = 213.375 Pcons6_TS1-scwrl costs 0 real_cost = 220.94 Pcons6_TS1 costs 0 real_cost = 219.632 PROTINFO_TS5-scwrl costs 0 real_cost = 253.644 PROTINFO_TS5 costs 0 real_cost = 257.14 PROTINFO_TS4-scwrl costs 0 real_cost = 250.297 PROTINFO_TS4 costs 0 real_cost = 251.9 PROTINFO_TS3-scwrl costs 0 real_cost = 212.165 PROTINFO_TS3 costs 0 real_cost = 214.978 PROTINFO_TS2-scwrl costs 0 real_cost = 257.919 PROTINFO_TS2 costs 0 real_cost = 263.349 PROTINFO_TS1-scwrl costs 0 real_cost = 208.951 PROTINFO_TS1 costs 0 real_cost = 212.307 PROTINFO-AB_TS5-scwrl costs 0 real_cost = 265.302 PROTINFO-AB_TS5 costs 0 real_cost = 260.738 PROTINFO-AB_TS4-scwrl costs 0 real_cost = 264.603 PROTINFO-AB_TS4 costs 0 real_cost = 260.81 PROTINFO-AB_TS3-scwrl costs 0 real_cost = 262.037 PROTINFO-AB_TS3 costs 0 real_cost = 262.949 PROTINFO-AB_TS2-scwrl costs 0 real_cost = 253.644 PROTINFO-AB_TS2 costs 0 real_cost = 257.14 PROTINFO-AB_TS1-scwrl costs 0 real_cost = 269.76 PROTINFO-AB_TS1 costs 0 real_cost = 270.735 POMYSL_TS5-scwrl costs 0 real_cost = 550.206 POMYSL_TS5 costs 0 real_cost = 523.998 POMYSL_TS4-scwrl costs 0 real_cost = 475.78 POMYSL_TS4 costs 0 real_cost = 462.411 POMYSL_TS3-scwrl costs 0 real_cost = 839.598 POMYSL_TS2-scwrl costs 0 real_cost = 473.897 POMYSL_TS2 costs 0 real_cost = 463.759 POMYSL_TS1-scwrl costs 0 real_cost = 390.146 POMYSL_TS1 costs 0 real_cost = 392.562 NN_PUT_lab_TS1-scwrl costs 0 real_cost = 401.303 NN_PUT_lab_TS1 costs 0 real_cost = 402.221 MetaTasser_TS5-scwrl costs 0 real_cost = 178.552 MetaTasser_TS5 costs 0 real_cost = 172.948 MetaTasser_TS4-scwrl costs 0 real_cost = 171.702 MetaTasser_TS4 costs 0 real_cost = 164.657 MetaTasser_TS3-scwrl costs 0 real_cost = 162.2 MetaTasser_TS3 costs 0 real_cost = 166.548 MetaTasser_TS2-scwrl costs 0 real_cost = 170.197 MetaTasser_TS2 costs 0 real_cost = 167.667 MetaTasser_TS1-scwrl costs 0 real_cost = 168.065 MetaTasser_TS1 costs 0 real_cost = 169.416 Ma-OPUS-server_TS5-scwrl costs 0 real_cost = 258.732 Ma-OPUS-server_TS5 costs 0 real_cost = 261.984 Ma-OPUS-server_TS4-scwrl costs 0 real_cost = 398.385 Ma-OPUS-server_TS4 costs 0 real_cost = 397.676 Ma-OPUS-server_TS3-scwrl costs 0 real_cost = 190.478 Ma-OPUS-server_TS3 costs 0 real_cost = 191.24 Ma-OPUS-server_TS2-scwrl costs 0 real_cost = 181.28 Ma-OPUS-server_TS2 costs 0 real_cost = 184.186 Ma-OPUS-server_TS1-scwrl costs 0 real_cost = 174.284 Ma-OPUS-server_TS1 costs 0 real_cost = 183.633 LOOPP_TS5-scwrl costs 0 real_cost = 434.948 LOOPP_TS5 costs 0 real_cost = 433.352 LOOPP_TS4-scwrl costs 0 real_cost = 533.281 LOOPP_TS4 costs 0 real_cost = 532.121 LOOPP_TS3-scwrl costs 0 real_cost = 543.36 LOOPP_TS3 costs 0 real_cost = 543.729 LOOPP_TS2-scwrl costs 0 real_cost = 363.617 LOOPP_TS2 costs 0 real_cost = 362.228 LOOPP_TS1-scwrl costs 0 real_cost = 401.303 LOOPP_TS1 costs 0 real_cost = 402.221 Huber-Torda-Server_TS5-scwrl costs 0 real_cost = 729.759 Huber-Torda-Server_TS5 costs 0 real_cost = 766.68 Huber-Torda-Server_TS4-scwrl costs 0 real_cost = 639.858 Huber-Torda-Server_TS4 costs 0 real_cost = 710.87 Huber-Torda-Server_TS3-scwrl costs 0 real_cost = 788.629 Huber-Torda-Server_TS3 costs 0 real_cost = 795.375 Huber-Torda-Server_TS2-scwrl costs 0 real_cost = 879.738 Huber-Torda-Server_TS2 costs 0 real_cost = 885.86 Huber-Torda-Server_TS1-scwrl costs 0 real_cost = 736.823 Huber-Torda-Server_TS1 costs 0 real_cost = 785.092 HHpred3_TS1-scwrl costs 0 real_cost = 234.494 HHpred3_TS1 costs 0 real_cost = 235.992 HHpred2_TS1-scwrl costs 0 real_cost = 234.494 HHpred2_TS1 costs 0 real_cost = 235.992 HHpred1_TS1-scwrl costs 0 real_cost = 202.388 HHpred1_TS1 costs 0 real_cost = 203.693 GeneSilicoMetaServer_TS5-scwrl costs 0 real_cost = 324.491 GeneSilicoMetaServer_TS5 costs 0 real_cost = 326.772 GeneSilicoMetaServer_TS4-scwrl costs 0 real_cost = 221.467 GeneSilicoMetaServer_TS4 costs 0 real_cost = 217.719 GeneSilicoMetaServer_TS3-scwrl costs 0 real_cost = 264.545 GeneSilicoMetaServer_TS3 costs 0 real_cost = 261.636 GeneSilicoMetaServer_TS2-scwrl costs 0 real_cost = 260.584 GeneSilicoMetaServer_TS2 costs 0 real_cost = 261.166 GeneSilicoMetaServer_TS1-scwrl costs 0 real_cost = 209.192 GeneSilicoMetaServer_TS1 costs 0 real_cost = 211.607 FUNCTION_TS5-scwrl costs 0 real_cost = 196.445 FUNCTION_TS5 costs 0 real_cost = 200.504 FUNCTION_TS4-scwrl costs 0 real_cost = 217.46 FUNCTION_TS4 costs 0 real_cost = 223.887 FUNCTION_TS3-scwrl costs 0 real_cost = 241.418 FUNCTION_TS3 costs 0 real_cost = 244.283 FUNCTION_TS2-scwrl costs 0 real_cost = 196.78 FUNCTION_TS2 costs 0 real_cost = 197.027 FUNCTION_TS1-scwrl costs 0 real_cost = 177.419 FUNCTION_TS1 costs 0 real_cost = 182.49 FUGUE_AL5-scwrl costs 0 real_cost = 803.097 FUGUE_AL5 costs 0 real_cost = 844.026 FUGUE_AL4-scwrl costs 0 real_cost = 493.515 FUGUE_AL4 costs 0 real_cost = 721.938 FUGUE_AL3-scwrl costs 0 real_cost = 466.503 FUGUE_AL3 costs 0 real_cost = 647.269 FUGUE_AL2-scwrl costs 0 real_cost = 415.943 FUGUE_AL2 costs 0 real_cost = 581.39 FUGUE_AL1-scwrl costs 0 real_cost = 410.549 FUGUE_AL1 costs 0 real_cost = 565.458 FUGMOD_TS5-scwrl costs 0 real_cost = 782.91 FUGMOD_TS5 costs 0 real_cost = 779.24 FUGMOD_TS4-scwrl costs 0 real_cost = 424.964 FUGMOD_TS4 costs 0 real_cost = 422.401 FUGMOD_TS3-scwrl costs 0 real_cost = 341.437 FUGMOD_TS3 costs 0 real_cost = 337.733 FUGMOD_TS2-scwrl costs 0 real_cost = 255.541 FUGMOD_TS2 costs 0 real_cost = 258.851 FUGMOD_TS1-scwrl costs 0 real_cost = 269.283 FUGMOD_TS1 costs 0 real_cost = 272.36 FPSOLVER-SERVER_TS5-scwrl costs 0 real_cost = 360.452 FPSOLVER-SERVER_TS5 costs 0 real_cost = 367.658 FPSOLVER-SERVER_TS4-scwrl costs 0 real_cost = 353.842 FPSOLVER-SERVER_TS4 costs 0 real_cost = 360.645 FPSOLVER-SERVER_TS3-scwrl costs 0 real_cost = 366.473 FPSOLVER-SERVER_TS3 costs 0 real_cost = 370.313 FPSOLVER-SERVER_TS2-scwrl costs 0 real_cost = 370.298 FPSOLVER-SERVER_TS2 costs 0 real_cost = 377.279 FPSOLVER-SERVER_TS1-scwrl costs 0 real_cost = 356.332 FPSOLVER-SERVER_TS1 costs 0 real_cost = 360.683 FORTE2_AL5-scwrl costs 0 real_cost = 488.226 FORTE2_AL5 costs 0 real_cost = 690.83 FORTE2_AL4-scwrl costs 0 real_cost = 469.873 FORTE2_AL4 costs 0 real_cost = 694.29 FORTE2_AL3-scwrl costs 0 real_cost = 442.265 FORTE2_AL3 costs 0 real_cost = 605.36 FORTE2_AL2-scwrl costs 0 real_cost = 483.763 FORTE2_AL2 costs 0 real_cost = 679.047 FORTE2_AL1-scwrl costs 0 real_cost = 425.1 FORTE2_AL1 costs 0 real_cost = 681.601 FORTE1_AL5-scwrl costs 0 real_cost = 469.873 FORTE1_AL5 costs 0 real_cost = 694.29 FORTE1_AL4-scwrl costs 0 real_cost = 483.763 FORTE1_AL4 costs 0 real_cost = 679.047 FORTE1_AL3-scwrl costs 0 real_cost = 425.1 FORTE1_AL3 costs 0 real_cost = 681.601 FORTE1_AL2-scwrl costs 0 real_cost = 442.803 FORTE1_AL2 costs 0 real_cost = 674.791 FORTE1_AL1-scwrl costs 0 real_cost = 469.758 FORTE1_AL1 costs 0 real_cost = 630.106 FOLDpro_TS5-scwrl costs 0 real_cost = 341.349 FOLDpro_TS5 costs 0 real_cost = 344.156 FOLDpro_TS4-scwrl costs 0 real_cost = 339.246 FOLDpro_TS4 costs 0 real_cost = 338.229 FOLDpro_TS3-scwrl costs 0 real_cost = 368.147 FOLDpro_TS3 costs 0 real_cost = 368.469 FOLDpro_TS2-scwrl costs 0 real_cost = 333.449 FOLDpro_TS2 costs 0 real_cost = 332.657 FOLDpro_TS1-scwrl costs 0 real_cost = 318.782 FOLDpro_TS1 costs 0 real_cost = 319.151 FAMS_TS5-scwrl costs 0 real_cost = 206.85 FAMS_TS5 costs 0 real_cost = 211.219 FAMS_TS4-scwrl costs 0 real_cost = 196.445 FAMS_TS4 costs 0 real_cost = 200.504 FAMS_TS3-scwrl costs 0 real_cost = 196.78 FAMS_TS3 costs 0 real_cost = 197.027 FAMS_TS2-scwrl costs 0 real_cost = 194.394 FAMS_TS2 costs 0 real_cost = 196.334 FAMS_TS1-scwrl costs 0 real_cost = 218.713 FAMS_TS1 costs 0 real_cost = 222.953 FAMSD_TS5-scwrl costs 0 real_cost = 635.229 FAMSD_TS5 costs 0 real_cost = 635.369 FAMSD_TS4-scwrl costs 0 real_cost = 296.166 FAMSD_TS4 costs 0 real_cost = 295.732 FAMSD_TS3-scwrl costs 0 real_cost = 423.224 FAMSD_TS3 costs 0 real_cost = 430.2 FAMSD_TS2-scwrl costs 0 real_cost = 206.85 FAMSD_TS2 costs 0 real_cost = 211.219 FAMSD_TS1-scwrl costs 0 real_cost = 209.288 Distill_TS5-scwrl costs 0 real_cost = 776.839 Distill_TS4-scwrl costs 0 real_cost = 763.734 Distill_TS3-scwrl costs 0 real_cost = 784.064 Distill_TS2-scwrl costs 0 real_cost = 771.417 Distill_TS1-scwrl costs 0 real_cost = 782.989 CaspIta-FOX_TS5-scwrl costs 0 real_cost = 517.308 CaspIta-FOX_TS5 costs 0 real_cost = 502.982 CaspIta-FOX_TS4-scwrl costs 0 real_cost = 494.553 CaspIta-FOX_TS4 costs 0 real_cost = 481.136 CaspIta-FOX_TS3-scwrl costs 0 real_cost = 630.917 CaspIta-FOX_TS3 costs 0 real_cost = 611.905 CaspIta-FOX_TS2-scwrl costs 0 real_cost = 670.317 CaspIta-FOX_TS2 costs 0 real_cost = 668.228 CaspIta-FOX_TS1-scwrl costs 0 real_cost = 306.275 CaspIta-FOX_TS1 costs 0 real_cost = 298.858 CIRCLE_TS5-scwrl costs 0 real_cost = 301.944 CIRCLE_TS5 costs 0 real_cost = 300.992 CIRCLE_TS4-scwrl costs 0 real_cost = 195.868 CIRCLE_TS4 costs 0 real_cost = 201.271 CIRCLE_TS3-scwrl costs 0 real_cost = 206.85 CIRCLE_TS3 costs 0 real_cost = 211.219 CIRCLE_TS2-scwrl costs 0 real_cost = 194.394 CIRCLE_TS2 costs 0 real_cost = 196.334 CIRCLE_TS1-scwrl costs 0 real_cost = 209.288 Bilab-ENABLE_TS2-scwrl costs 0 real_cost = 229.648 Bilab-ENABLE_TS2 costs 0 real_cost = 229.719 Bilab-ENABLE_TS1-scwrl costs 0 real_cost = 263.147 Bilab-ENABLE_TS1 costs 0 real_cost = 263.019 BayesHH_TS1-scwrl costs 0 real_cost = 163.284 BayesHH_TS1 costs 0 real_cost = 165.658 ABIpro_TS5-scwrl costs 0 real_cost = 335.477 ABIpro_TS5 costs 0 real_cost = 335.164 ABIpro_TS4-scwrl costs 0 real_cost = 335.965 ABIpro_TS4 costs 0 real_cost = 335.965 ABIpro_TS3-scwrl costs 0 real_cost = 333.05 ABIpro_TS3 costs 0 real_cost = 333.05 ABIpro_TS2-scwrl costs 0 real_cost = 348.751 ABIpro_TS2 costs 0 real_cost = 348.659 ABIpro_TS1-scwrl costs 0 real_cost = 331.551 ABIpro_TS1 costs 0 real_cost = 331.551 3Dpro_TS5-scwrl costs 0 real_cost = 360.862 3Dpro_TS5 costs 0 real_cost = 360.694 3Dpro_TS4-scwrl costs 0 real_cost = 339.888 3Dpro_TS4 costs 0 real_cost = 338.7 3Dpro_TS3-scwrl costs 0 real_cost = 371.718 3Dpro_TS3 costs 0 real_cost = 371.22 3Dpro_TS2-scwrl costs 0 real_cost = 319.21 3Dpro_TS2 costs 0 real_cost = 318.551 3Dpro_TS1-scwrl costs 0 real_cost = 318.782 3Dpro_TS1 costs 0 real_cost = 319.151 3D-JIGSAW_TS5-scwrl costs 0 real_cost = 328.96 3D-JIGSAW_TS5 costs 0 real_cost = 329.417 3D-JIGSAW_TS4-scwrl costs 0 real_cost = 296.549 3D-JIGSAW_TS4 costs 0 real_cost = 301.73 3D-JIGSAW_TS3-scwrl costs 0 real_cost = 562.012 3D-JIGSAW_TS3 costs 0 real_cost = 551.782 3D-JIGSAW_TS2-scwrl costs 0 real_cost = 501.791 3D-JIGSAW_TS2 costs 0 real_cost = 500.594 3D-JIGSAW_TS1-scwrl costs 0 real_cost = 194.813 3D-JIGSAW_TS1 costs 0 real_cost = 198.558 3D-JIGSAW_RECOM_TS5-scwrl costs 0 real_cost = 450.855 3D-JIGSAW_RECOM_TS5 costs 0 real_cost = 448.002 3D-JIGSAW_RECOM_TS4-scwrl costs 0 real_cost = 441.056 3D-JIGSAW_RECOM_TS4 costs 0 real_cost = 438.372 3D-JIGSAW_RECOM_TS3-scwrl costs 0 real_cost = 184.032 3D-JIGSAW_RECOM_TS3 costs 0 real_cost = 179.978 3D-JIGSAW_RECOM_TS2-scwrl costs 0 real_cost = 441.208 3D-JIGSAW_RECOM_TS2 costs 0 real_cost = 436.563 3D-JIGSAW_RECOM_TS1-scwrl costs 0 real_cost = 441.052 3D-JIGSAW_RECOM_TS1 costs 0 real_cost = 438.165 3D-JIGSAW_POPULUS_TS5-scwrl costs 0 real_cost = 195.712 3D-JIGSAW_POPULUS_TS5 costs 0 real_cost = 191.187 3D-JIGSAW_POPULUS_TS4-scwrl costs 0 real_cost = 182.961 3D-JIGSAW_POPULUS_TS4 costs 0 real_cost = 177.732 3D-JIGSAW_POPULUS_TS3-scwrl costs 0 real_cost = 196.565 3D-JIGSAW_POPULUS_TS3 costs 0 real_cost = 192.136 3D-JIGSAW_POPULUS_TS2-scwrl costs 0 real_cost = 186.063 3D-JIGSAW_POPULUS_TS2 costs 0 real_cost = 181.044 3D-JIGSAW_POPULUS_TS1-scwrl costs 0 real_cost = 196.733 3D-JIGSAW_POPULUS_TS1 costs 0 real_cost = 191.988 salvageNewSheet.renum.pdb.gz costs 0 real_cost = 186.444 chimera2.pdb.gz costs 0 real_cost = 182.401 chimera1.pdb.gz costs 0 real_cost = 173.339 chimera-many.pdb.gz costs 0 real_cost = 189.233 cattedFile.renum.pdb.gz costs 0 real_cost = 213.311 T0301.try9-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 187.224 T0301.try9-opt2.pdb.gz costs 0 real_cost = 189.545 T0301.try9-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 187.961 T0301.try9-opt2.gromacs0.pdb.gz costs 0 real_cost = 189.768 T0301.try9-opt1.pdb.gz costs 0 real_cost = 189.588 T0301.try9-opt1-scwrl.pdb.gz costs 0 real_cost = 177.783 T0301.try8-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 212.444 T0301.try8-opt2.pdb.gz costs 0 real_cost = 212.049 T0301.try8-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 215.204 T0301.try8-opt2.gromacs0.pdb.gz costs 0 real_cost = 213.116 T0301.try8-opt1.pdb.gz costs 0 real_cost = 213.865 T0301.try8-opt1-scwrl.pdb.gz costs 0 real_cost = 214.466 T0301.try7-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 181.48 T0301.try7-opt2.pdb.gz costs 0 real_cost = 182.355 T0301.try7-opt2.gromacs0.pdb.gz costs 0 real_cost = 183.514 T0301.try7-opt1.pdb.gz costs 0 real_cost = 180.91 T0301.try7-opt1-scwrl.pdb.gz costs 0 real_cost = 174.62 T0301.try6-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 180.336 T0301.try6-opt2.pdb.gz costs 0 real_cost = 180.079 T0301.try6-opt2.gromacs0.pdb.gz costs 0 real_cost = 179.433 T0301.try6-opt1.pdb.gz costs 0 real_cost = 181.048 T0301.try6-opt1-scwrl.pdb.gz costs 0 real_cost = 176.166 T0301.try5-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 180.066 T0301.try5-opt2.pdb.gz costs 0 real_cost = 181.373 T0301.try5-opt2.gromacs0.pdb.gz costs 0 real_cost = 179.453 T0301.try5-opt1.pdb.gz costs 0 real_cost = 181.06 T0301.try5-opt1-scwrl.pdb.gz costs 0 real_cost = 176.338 T0301.try4-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 271.25 T0301.try4-opt2.pdb.gz costs 0 real_cost = 267.637 T0301.try4-opt2.gromacs0.pdb.gz costs 0 real_cost = 269.169 T0301.try4-opt1.pdb.gz costs 0 real_cost = 274.785 T0301.try4-opt1-scwrl.pdb.gz costs 0 real_cost = 274.556 T0301.try3-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 227.137 T0301.try3-opt2.pdb.gz costs 0 real_cost = 224.527 T0301.try3-opt2.gromacs0.pdb.gz costs 0 real_cost = 224.985 T0301.try3-opt1.pdb.gz costs 0 real_cost = 231.628 T0301.try3-opt1-scwrl.pdb.gz costs 0 real_cost = 232.071 T0301.try2-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 181.663 T0301.try2-opt2.pdb.gz costs 0 real_cost = 179.918 T0301.try2-opt2.gromacs0.pdb.gz costs 0 real_cost = 181.323 T0301.try2-opt1.pdb.gz costs 0 real_cost = 179.76 T0301.try2-opt1-scwrl.pdb.gz costs 0 real_cost = 176.899 T0301.try16-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 226.471 T0301.try16-opt2.pdb.gz costs 0 real_cost = 224.852 T0301.try16-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 225.256 T0301.try16-opt2.gromacs0.pdb.gz costs 0 real_cost = 226.763 T0301.try16-opt1.pdb.gz costs 0 real_cost = 232.004 T0301.try16-opt1-scwrl.pdb.gz costs 0 real_cost = 231.388 T0301.try15-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 233.233 T0301.try15-opt2.pdb.gz costs 0 real_cost = 230.763 T0301.try15-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 230.804 T0301.try15-opt2.gromacs0.pdb.gz costs 0 real_cost = 232.841 T0301.try15-opt1.pdb.gz costs 0 real_cost = 230.787 T0301.try15-opt1-scwrl.pdb.gz costs 0 real_cost = 232.387 T0301.try14-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 214.491 T0301.try14-opt2.pdb.gz costs 0 real_cost = 214.634 T0301.try14-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 216.441 T0301.try14-opt2.gromacs0.pdb.gz costs 0 real_cost = 215.676 T0301.try14-opt1.pdb.gz costs 0 real_cost = 214.011 T0301.try14-opt1-scwrl.pdb.gz costs 0 real_cost = 212.589 T0301.try13-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 188.257 T0301.try13-opt2.pdb.gz costs 0 real_cost = 187.521 T0301.try13-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 192.506 T0301.try13-opt2.gromacs0.pdb.gz costs 0 real_cost = 191.432 T0301.try13-opt1.pdb.gz costs 0 real_cost = 184.786 T0301.try13-opt1-scwrl.pdb.gz costs 0 real_cost = 178.984 T0301.try12-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 217.633 T0301.try12-opt2.pdb.gz costs 0 real_cost = 214.629 T0301.try12-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 218.948 T0301.try12-opt2.gromacs0.pdb.gz costs 0 real_cost = 218.253 T0301.try12-opt1.pdb.gz costs 0 real_cost = 214.19 T0301.try12-opt1-scwrl.pdb.gz costs 0 real_cost = 214.609 T0301.try11-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 219.688 T0301.try11-opt2.pdb.gz costs 0 real_cost = 219.745 T0301.try11-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 222.143 T0301.try11-opt2.gromacs0.pdb.gz costs 0 real_cost = 222.564 T0301.try11-opt1.pdb.gz costs 0 real_cost = 216.598 T0301.try11-opt1-scwrl.pdb.gz costs 0 real_cost = 216.217 T0301.try10-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 181.142 T0301.try10-opt2.pdb.gz costs 0 real_cost = 182.172 T0301.try10-opt1.pdb.gz costs 0 real_cost = 180.996 T0301.try10-opt1-scwrl.pdb.gz costs 0 real_cost = 178.423 T0301.try1-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 185.2 T0301.try1-opt2.pdb.gz costs 0 real_cost = 186.338 T0301.try1-opt2.gromacs0.pdb.gz costs 0 real_cost = 188.503 T0301.try1-opt1.pdb.gz costs 0 real_cost = 189.599 T0301.try1-opt1-scwrl.pdb.gz costs 0 real_cost = 189.04 ../model5.ts-submitted costs 0 real_cost = 469.165 ../model4.ts-submitted costs 0 real_cost = 540.453 ../model3.ts-submitted costs 0 real_cost = 187.779 ../model2.ts-submitted costs 0 real_cost = 215.276 ../model1.ts-submitted costs 0 real_cost = 182.357 align5 costs 0 real_cost = 463.108 align4 costs 0 real_cost = 349.329 align3 costs 0 real_cost = 354.979 align2 costs 0 real_cost = 412.695 align1 costs 0 real_cost = 451.706 T0301.try1-opt2.pdb costs 0 real_cost = 186.338 model5-scwrl costs 0 real_cost = 472.252 model5.ts-submitted costs 0 real_cost = 469.165 model4-scwrl costs 0 real_cost = 541.734 model4.ts-submitted costs 0 real_cost = 540.453 model3-scwrl costs 0 real_cost = 179.723 model3.ts-submitted costs 0 real_cost = 187.779 model2-scwrl costs 0 real_cost = 215.136 model2.ts-submitted costs 0 real_cost = 215.276 model1-scwrl costs 0 real_cost = 176.722 model1.ts-submitted costs 0 real_cost = 182.355 2h9fA costs 0 real_cost = -887.2 # command:CPU_time= 4517.79 sec, elapsed time= 7595.9 sec) # command:rm -f sort.tmp /projects/compbio/bin/sorttbl real_cost < decoys/evaluate.rdb > sort.tmp mv -f sort.tmp decoys/evaluate.rdb mv -f decoys/evaluate.pretty decoys/evaluate.pretty.old /projects/compbio/experiments/protein-predict/casp7/scripts/prettyscore -terse -targpfx -decpoint < decoys/evaluate.rdb > decoys/evaluate.pretty rm -f decoys/evaluate_1.rdb sed -e s/XXX0000/T0301/ -e s/START_COL/1/ \ -e s/REAL_PDB/2h9fA/ \ -e s/_domain/_1/ \ -e s/read-pdb/read-pdb+servers/ \ -e 's/ReadConformPDBids/# ReadConformPDBids/' \ -e 's/# ReadConformPDB /ReadConformPDB /' \ -e 's/include COSTFCN.costfcn//' \ -e s/.COSTFCN// \ < /projects/compbio/experiments/protein-predict/casp7/starter-directory/evaluate.under \ | nice -2 /projects/compbio/programs/undertaker/undertaker # command:# Seed set to 1175211949 # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/atoms-inputs/ # command:# reading monomeric-50pc.atoms # trans (non-proline) backbone unit: # CA= -2.2088 1.0126 -0.0031 # O= -0.1499 2.2440 0.0017 # C= -0.6889 1.1368 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4581 0.0000 0.0000 # cis backbone unit: # CA= -0.1462 2.4515 0.0018 # O= -2.0272 0.9713 0.0022 # C= -0.8006 1.0755 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4659 0.0000 0.0000 # trans backbone unit before proline: # CA= -2.2099 1.0634 -0.0014 # O= -0.1233 2.2459 0.0075 # C= -0.6871 1.1518 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4660 0.0000 0.0000 # After reading monomeric-50pc.atoms have 448 chains in training database # Count of chains,residues,atoms: 448,112605,876684 # 109826 residues have no bad marker # 665 residues lack atoms needed to compute omega # 322 residues have cis peptide # number of each bad type: # NON_STANDARD_RESIDUE 6 # HAS_OXT 325 # TOO_MANY_ATOMS 1 # TOO_FEW_ATOMS 523 # HAS_UNKNOWN_ATOMS 2 # HAS_DUPLICATE_ATOMS 0 # CHAIN_BREAK_BEFORE 208 # NON_PLANAR_PEPTIDE 143 # BAD_PEPTIDE 1959 # Note: may sum to more than number of residues, # because one residue may have multiple problems # command:# Reading rotamer library from dunbrack-1332.rot # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/spots/ # command:# ReadAtomType exp-pdb.types Read AtomType exp-pdb with 49 types. # command:# ReadClashTable exp-pdb-2191-2symm.clash # Read ClashTable exp-pdb-2191-2symm checking bonds symmetric at MaxSep 2 # command:# command:CPU_time= 5.84411 sec, elapsed time= 6.0665 sec) # command:# Reading spots from monomeric-50pc-dry-5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-5.hist # created burial cost function dry5 with radius 5 with spots at monomeric-50pc-dry-5.spot # command:# Reading spots from monomeric-50pc-wet-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-wet-6.5.hist # created burial cost function wet6.5 with radius 6.5 with spots at monomeric-50pc-wet-6.5.spot # command:# Reading spots from monomeric-50pc-dry-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-6.5.hist # created burial cost function dry6.5 with radius 6.5 with spots at monomeric-50pc-dry-6.5.spot # command:# Reading spots from monomeric-50pc-generic-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-generic-6.5.hist # created burial cost function gen6.5 with radius 6.5 with spots at monomeric-50pc-generic-6.5.spot # command:# Reading spots from near-backbone-center.spot # reading histogram from smoothed-near-backbone-2spot.hist # Reading spots from near-backbone-count.spot # created burial cost function near_backbone with radius 9.65 with spots at near-backbone-center.spot counting only near-backbone-count.spot # command:# Reading spots from way-back-center.spot # reading histogram from smoothed-way-back-2spot.hist # Reading spots from way-back-count.spot # created burial cost function way_back with radius 8.9 with spots at way-back-center.spot counting only way-back-count.spot # command:# Reading spots from monomeric-50pc-dry-8.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-8.hist # created burial cost function dry8 with radius 8 with spots at monomeric-50pc-dry-8.spot # command:# Reading spots from monomeric-50pc-dry-10.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-10.hist # created burial cost function dry10 with radius 10 with spots at monomeric-50pc-dry-10.spot # command:# Reading spots from monomeric-50pc-dry-12.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-12.hist # created burial cost function dry12 with radius 12 with spots at monomeric-50pc-dry-12.spot # command:# reading histogram from dunbrack-2191-alpha.hist # created alpha cost function alpha with offset 0 and 360 bins # command:# reading histogram from dunbrack-2191-alpha-1.hist # created alpha cost function alpha_prev with offset -1 and 360 bins # command:# Prefix for input files set to /projects/compbio/lib/alphabet/ # command:# Read 3 alphabets from alpha.alphabet # command:CPU_time= 5.9211 sec, elapsed time= 6.18979 sec) # command:# Prefix for input files set to # command:# Making conformation for sequence T0301 numbered 1 through 395 Created new target T0301 from T0301.a2m # command:# command:# No conformations to remove in PopConform # command:# cleared Id set # command:# command:# ReadConformPDB reading from PDB file T0301_1.real.pdb looking for model 1 Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 323, because occupancy 5.0000000e-01 <= existing 0.500 in T0301_1.real.pdb Skipped atom 327, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 329, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 331, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 333, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 335, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 337, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 339, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 369, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 373, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 375, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 377, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 379, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 381, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 383, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 385, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 534, because occupancy 0.300 <= existing 0.700 in T0301_1.real.pdb Skipped atom 538, because occupancy 0.300 <= existing 0.700 in T0301_1.real.pdb Skipped atom 540, because occupancy 0.300 <= existing 0.700 in T0301_1.real.pdb Skipped atom 713, because occupancy 0.300 <= existing 0.700 in T0301_1.real.pdb Skipped atom 717, because occupancy 0.300 <= existing 0.700 in T0301_1.real.pdb Skipped atom 719, because occupancy 0.300 <= existing 0.700 in T0301_1.real.pdb Skipped atom 891, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 895, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 897, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 899, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 901, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 903, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Skipped atom 905, because occupancy 0.500 <= existing 0.500 in T0301_1.real.pdb Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# Saving current conformation as real # command:# Prefix for output files set to decoys/ # command:# SetRealCost created real_cost = # ( 50 * real_hbond + 50 * real_hbond_u + 50 * decoy_hbond + 50 * decoy_hbond_u + 10 * real_NO_hbond + 10 * real_NO_hbond_u + 10 * decoy_NO_hbond + 10 * decoy_NO_hbond_u + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) # command:# SetCost created cost = # ) # command:CPU_time= 8.15276 sec, elapsed time= 8.5827 sec) # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file model1.ts-submitted looking for model 1 # choosing archetypes in rotamer library # Found a chain break before 386 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -37.75 # GDT_score(maxd=8,maxw=2.9)= -36.6716 # GDT_score(maxd=8,maxw=3.2)= -34.5721 # GDT_score(maxd=8,maxw=3.5)= -32.6689 # GDT_score(maxd=10,maxw=3.8)= -36.0094 # GDT_score(maxd=10,maxw=4)= -34.7438 # GDT_score(maxd=10,maxw=4.2)= -33.5396 # GDT_score(maxd=12,maxw=4.3)= -37.2093 # GDT_score(maxd=12,maxw=4.5)= -35.9658 # GDT_score(maxd=12,maxw=4.7)= -34.7728 # GDT_score(maxd=14,maxw=5.2)= -35.3919 # GDT_score(maxd=14,maxw=5.5)= -33.7472 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 2304.000 rmsd (weighted)= 12.919 (unweighted)= 57.511 superimposing iter= 1 total_weight= 5636.925 rmsd (weighted)= 6.008 (unweighted)= 57.542 superimposing iter= 2 total_weight= 2604.325 rmsd (weighted)= 4.399 (unweighted)= 57.453 superimposing iter= 3 total_weight= 1954.352 rmsd (weighted)= 3.769 (unweighted)= 57.380 superimposing iter= 4 total_weight= 1883.646 rmsd (weighted)= 3.303 (unweighted)= 57.339 superimposing iter= 5 total_weight= 1897.861 rmsd (weighted)= 2.887 (unweighted)= 57.318 # command:# Prefix for output files set to decoys/ # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1126016939.pdb -s /var/tmp/to_scwrl_1126016939.seq -o /var/tmp/from_scwrl_1126016939.pdb > /var/tmp/scwrl_1126016939.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1126016939.pdb # conformation set from SCWRL output # command:# naming current conformation model1-scwrl # command:# ReadConformPDB reading from PDB file model2.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -38.75 # GDT_score(maxd=8,maxw=2.9)= -37.7184 # GDT_score(maxd=8,maxw=3.2)= -35.582 # GDT_score(maxd=8,maxw=3.5)= -33.4763 # GDT_score(maxd=10,maxw=3.8)= -37.2022 # GDT_score(maxd=10,maxw=4)= -35.7559 # GDT_score(maxd=10,maxw=4.2)= -34.3712 # GDT_score(maxd=12,maxw=4.3)= -38.4364 # GDT_score(maxd=12,maxw=4.5)= -37.0127 # GDT_score(maxd=12,maxw=4.7)= -35.6717 # GDT_score(maxd=14,maxw=5.2)= -36.311 # GDT_score(maxd=14,maxw=5.5)= -34.5703 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1431293823.pdb -s /var/tmp/to_scwrl_1431293823.seq -o /var/tmp/from_scwrl_1431293823.pdb > /var/tmp/scwrl_1431293823.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1431293823.pdb # conformation set from SCWRL output # command:# naming current conformation model2-scwrl # command:# ReadConformPDB reading from PDB file model3.ts-submitted looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -42.875 # GDT_score(maxd=8,maxw=2.9)= -42.8641 # GDT_score(maxd=8,maxw=3.2)= -40.1205 # GDT_score(maxd=8,maxw=3.5)= -37.598 # GDT_score(maxd=10,maxw=3.8)= -41.3852 # GDT_score(maxd=10,maxw=4)= -39.7902 # GDT_score(maxd=10,maxw=4.2)= -38.2687 # GDT_score(maxd=12,maxw=4.3)= -42.3296 # GDT_score(maxd=12,maxw=4.5)= -40.7837 # GDT_score(maxd=12,maxw=4.7)= -39.3203 # GDT_score(maxd=14,maxw=5.2)= -39.622 # GDT_score(maxd=14,maxw=5.5)= -37.7425 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1643937173.pdb -s /var/tmp/to_scwrl_1643937173.seq -o /var/tmp/from_scwrl_1643937173.pdb > /var/tmp/scwrl_1643937173.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1643937173.pdb # conformation set from SCWRL output # command:# naming current conformation model3-scwrl # command:# ReadConformPDB reading from PDB file model4.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# fraction of real conformation used = 0.91 # GDT_score = -36.625 # GDT_score(maxd=8,maxw=2.9)= -36.2018 # GDT_score(maxd=8,maxw=3.2)= -33.9938 # GDT_score(maxd=8,maxw=3.5)= -32.0103 # GDT_score(maxd=10,maxw=3.8)= -35.1584 # GDT_score(maxd=10,maxw=4)= -33.8382 # GDT_score(maxd=10,maxw=4.2)= -32.5967 # GDT_score(maxd=12,maxw=4.3)= -36.1416 # GDT_score(maxd=12,maxw=4.5)= -34.8711 # GDT_score(maxd=12,maxw=4.7)= -33.6602 # GDT_score(maxd=14,maxw=5.2)= -34.1176 # GDT_score(maxd=14,maxw=5.5)= -32.4739 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1874927264.pdb -s /var/tmp/to_scwrl_1874927264.seq -o /var/tmp/from_scwrl_1874927264.pdb > /var/tmp/scwrl_1874927264.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1874927264.pdb # conformation set from SCWRL output # command:# naming current conformation model4-scwrl # command:# ReadConformPDB reading from PDB file model5.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# fraction of real conformation used = 0.115 # GDT_score = -5.375 # GDT_score(maxd=8,maxw=2.9)= -5.2864 # GDT_score(maxd=8,maxw=3.2)= -5.05783 # GDT_score(maxd=8,maxw=3.5)= -4.83209 # GDT_score(maxd=10,maxw=3.8)= -5.2259 # GDT_score(maxd=10,maxw=4)= -5.0646 # GDT_score(maxd=10,maxw=4.2)= -4.91867 # GDT_score(maxd=12,maxw=4.3)= -5.33404 # GDT_score(maxd=12,maxw=4.5)= -5.18586 # GDT_score(maxd=12,maxw=4.7)= -5.05029 # GDT_score(maxd=14,maxw=5.2)= -5.1114 # GDT_score(maxd=14,maxw=5.5)= -4.92219 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_724096341.pdb -s /var/tmp/to_scwrl_724096341.seq -o /var/tmp/from_scwrl_724096341.pdb > /var/tmp/scwrl_724096341.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_724096341.pdb # conformation set from SCWRL output # command:# naming current conformation model5-scwrl # command:# Prefix for input files set to decoys/ # command:# ReadConformPDB reading from PDB file T0301.try1-opt2.pdb looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -31.625 # GDT_score(maxd=8,maxw=2.9)= -30.57 # GDT_score(maxd=8,maxw=3.2)= -28.8061 # GDT_score(maxd=8,maxw=3.5)= -27.1093 # GDT_score(maxd=10,maxw=3.8)= -30.2375 # GDT_score(maxd=10,maxw=4)= -29.1157 # GDT_score(maxd=10,maxw=4.2)= -28.0633 # GDT_score(maxd=12,maxw=4.3)= -31.5653 # GDT_score(maxd=12,maxw=4.5)= -30.4636 # GDT_score(maxd=12,maxw=4.7)= -29.4226 # GDT_score(maxd=14,maxw=5.2)= -30.2848 # GDT_score(maxd=14,maxw=5.5)= -28.9096 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 2304.000 rmsd (weighted)= 14.565 (unweighted)= 56.381 superimposing iter= 1 total_weight= 4995.803 rmsd (weighted)= 7.222 (unweighted)= 57.187 superimposing iter= 2 total_weight= 2669.383 rmsd (weighted)= 5.179 (unweighted)= 57.516 superimposing iter= 3 total_weight= 2127.314 rmsd (weighted)= 4.231 (unweighted)= 57.685 superimposing iter= 4 total_weight= 1954.893 rmsd (weighted)= 3.617 (unweighted)= 57.805 superimposing iter= 5 total_weight= 1953.141 rmsd (weighted)= 3.099 (unweighted)= 57.895 # command:# Prefix for output files set to decoys/ # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 1 WARNING: atoms too close: (T0301)S19.C and (T0301)G21.C only 0.000 apart, marking (T0301)G21.C as missing WARNING: atoms too close: (T0301)K20.N and (T0301)V22.N only 0.000 apart, marking (T0301)K20.N as missing WARNING: atoms too close: (T0301)K20.CA and (T0301)V22.CA only 0.000 apart, marking (T0301)K20.CA as missing WARNING: atoms too close: (T0301)F44.C and (T0301)S50.C only 0.000 apart, marking (T0301)S50.C as missing WARNING: atoms too close: (T0301)M45.N and (T0301)P51.N only 0.000 apart, marking (T0301)M45.N as missing WARNING: atoms too close: (T0301)M45.CA and (T0301)P51.CA only 0.000 apart, marking (T0301)M45.CA as missing WARNING: atoms too close: (T0301)I58.C and (T0301)T68.C only 0.000 apart, marking (T0301)T68.C as missing WARNING: atoms too close: (T0301)D59.N and (T0301)S69.N only 0.000 apart, marking (T0301)D59.N as missing WARNING: atoms too close: (T0301)D59.CA and (T0301)S69.CA only 0.000 apart, marking (T0301)D59.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)S92.C only 0.000 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)I93.N only 0.000 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.000 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.000 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)P123.C and (T0301)D129.C only 0.000 apart, marking (T0301)D129.C as missing WARNING: atoms too close: (T0301)A124.N and (T0301)G130.N only 0.000 apart, marking (T0301)A124.N as missing WARNING: atoms too close: (T0301)A124.CA and (T0301)G130.CA only 0.000 apart, marking (T0301)A124.CA as missing WARNING: atoms too close: (T0301)V149.C and (T0301)T168.C only 0.000 apart, marking (T0301)T168.C as missing WARNING: atoms too close: (T0301)P150.N and (T0301)F169.N only 0.000 apart, marking (T0301)P150.N as missing WARNING: atoms too close: (T0301)P150.CA and (T0301)F169.CA only 0.000 apart, marking (T0301)P150.CA as missing WARNING: atoms too close: (T0301)G189.C and (T0301)I191.C only 0.000 apart, marking (T0301)I191.C as missing WARNING: atoms too close: (T0301)A190.N and (T0301)F192.N only 0.000 apart, marking (T0301)A190.N as missing WARNING: atoms too close: (T0301)A190.CA and (T0301)F192.CA only 0.000 apart, marking (T0301)A190.CA as missing WARNING: atoms too close: (T0301)V281.C and (T0301)G292.C only 0.000 apart, marking (T0301)G292.C as missing WARNING: atoms too close: (T0301)A282.N and (T0301)K293.N only 0.000 apart, marking (T0301)A282.N as missing WARNING: atoms too close: (T0301)A282.CA and (T0301)K293.CA only 0.000 apart, marking (T0301)A282.CA as missing WARNING: atoms too close: (T0301)L312.C and (T0301)H313.C only 0.000 apart, marking (T0301)H313.C as missing WARNING: atoms too close: (T0301)H313.N and (T0301)H314.N only 0.000 apart, marking (T0301)H313.N as missing WARNING: atoms too close: (T0301)H313.CA and (T0301)H314.CA only 0.000 apart, marking (T0301)H313.CA as missing WARNING: atoms too close: (T0301)A328.C and (T0301)A338.C only 0.000 apart, marking (T0301)A338.C as missing WARNING: atoms too close: (T0301)A329.N and (T0301)A339.N only 0.000 apart, marking (T0301)A329.N as missing WARNING: atoms too close: (T0301)A329.CA and (T0301)A339.CA only 0.000 apart, marking (T0301)A329.CA as missing WARNING: atoms too close: (T0301)V358.C and (T0301)A360.C only 0.000 apart, marking (T0301)A360.C as missing WARNING: atoms too close: (T0301)G359.N and (T0301)E361.N only 0.000 apart, marking (T0301)G359.N as missing WARNING: atoms too close: (T0301)G359.CA and (T0301)E361.CA only 0.000 apart, marking (T0301)G359.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align1 # command:# fraction of real conformation used = 0.58 # GDT_score = -33 # GDT_score(maxd=8,maxw=2.9)= -33.2932 # GDT_score(maxd=8,maxw=3.2)= -31.5329 # GDT_score(maxd=8,maxw=3.5)= -29.8059 # GDT_score(maxd=10,maxw=3.8)= -32.0305 # GDT_score(maxd=10,maxw=4)= -30.9049 # GDT_score(maxd=10,maxw=4.2)= -29.7964 # GDT_score(maxd=12,maxw=4.3)= -32.3348 # GDT_score(maxd=12,maxw=4.5)= -31.2285 # GDT_score(maxd=12,maxw=4.7)= -30.1763 # GDT_score(maxd=14,maxw=5.2)= -30.0926 # GDT_score(maxd=14,maxw=5.5)= -28.8057 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 2 WARNING: atoms too close: (T0301)G17.C and (T0301)S19.C only 0.000 apart, marking (T0301)S19.C as missing WARNING: atoms too close: (T0301)T18.N and (T0301)K20.N only 0.000 apart, marking (T0301)T18.N as missing WARNING: atoms too close: (T0301)T18.CA and (T0301)K20.CA only 0.000 apart, marking (T0301)T18.CA as missing WARNING: atoms too close: (T0301)F44.C and (T0301)S50.C only 0.000 apart, marking (T0301)S50.C as missing WARNING: atoms too close: (T0301)M45.N and (T0301)P51.N only 0.000 apart, marking (T0301)M45.N as missing WARNING: atoms too close: (T0301)M45.CA and (T0301)P51.CA only 0.000 apart, marking (T0301)M45.CA as missing WARNING: atoms too close: (T0301)I58.C and (T0301)T68.C only 0.000 apart, marking (T0301)T68.C as missing WARNING: atoms too close: (T0301)D59.N and (T0301)S69.N only 0.000 apart, marking (T0301)D59.N as missing WARNING: atoms too close: (T0301)D59.CA and (T0301)S69.CA only 0.000 apart, marking (T0301)D59.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)S92.C only 0.000 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)I93.N only 0.000 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.000 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.000 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)P123.C and (T0301)D129.C only 0.000 apart, marking (T0301)D129.C as missing WARNING: atoms too close: (T0301)A124.N and (T0301)G130.N only 0.000 apart, marking (T0301)A124.N as missing WARNING: atoms too close: (T0301)A124.CA and (T0301)G130.CA only 0.000 apart, marking (T0301)A124.CA as missing WARNING: atoms too close: (T0301)R135.C and (T0301)A139.C only 0.000 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)I136.N and (T0301)N140.N only 0.000 apart, marking (T0301)I136.N as missing WARNING: atoms too close: (T0301)I136.CA and (T0301)N140.CA only 0.000 apart, marking (T0301)I136.CA as missing WARNING: atoms too close: (T0301)V149.C and (T0301)T168.C only 0.000 apart, marking (T0301)T168.C as missing WARNING: atoms too close: (T0301)P150.N and (T0301)F169.N only 0.000 apart, marking (T0301)P150.N as missing WARNING: atoms too close: (T0301)P150.CA and (T0301)F169.CA only 0.000 apart, marking (T0301)P150.CA as missing WARNING: atoms too close: (T0301)G189.C and (T0301)I191.C only 0.000 apart, marking (T0301)I191.C as missing WARNING: atoms too close: (T0301)A190.N and (T0301)F192.N only 0.000 apart, marking (T0301)A190.N as missing WARNING: atoms too close: (T0301)A190.CA and (T0301)F192.CA only 0.000 apart, marking (T0301)A190.CA as missing WARNING: atoms too close: (T0301)A282.C and (T0301)K293.C only 0.000 apart, marking (T0301)K293.C as missing WARNING: atoms too close: (T0301)P283.N and (T0301)L294.N only 0.000 apart, marking (T0301)P283.N as missing WARNING: atoms too close: (T0301)P283.CA and (T0301)L294.CA only 0.000 apart, marking (T0301)P283.CA as missing WARNING: atoms too close: (T0301)G298.C and (T0301)I300.C only 0.000 apart, marking (T0301)I300.C as missing WARNING: atoms too close: (T0301)D299.N and (T0301)D301.N only 0.000 apart, marking (T0301)D299.N as missing WARNING: atoms too close: (T0301)D299.CA and (T0301)D301.CA only 0.000 apart, marking (T0301)D299.CA as missing WARNING: atoms too close: (T0301)P331.C and (T0301)G341.C only 0.000 apart, marking (T0301)G341.C as missing WARNING: atoms too close: (T0301)G332.N and (T0301)G342.N only 0.000 apart, marking (T0301)G332.N as missing WARNING: atoms too close: (T0301)G332.CA and (T0301)G342.CA only 0.000 apart, marking (T0301)G332.CA as missing WARNING: atoms too close: (T0301)V358.C and (T0301)A360.C only 0.000 apart, marking (T0301)A360.C as missing WARNING: atoms too close: (T0301)G359.N and (T0301)E361.N only 0.000 apart, marking (T0301)G359.N as missing WARNING: atoms too close: (T0301)G359.CA and (T0301)E361.CA only 0.000 apart, marking (T0301)G359.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align2 # command:# fraction of real conformation used = 0.59 # GDT_score = -34.25 # GDT_score(maxd=8,maxw=2.9)= -33.8683 # GDT_score(maxd=8,maxw=3.2)= -32.215 # GDT_score(maxd=8,maxw=3.5)= -30.592 # GDT_score(maxd=10,maxw=3.8)= -32.8498 # GDT_score(maxd=10,maxw=4)= -31.7861 # GDT_score(maxd=10,maxw=4.2)= -30.7557 # GDT_score(maxd=12,maxw=4.3)= -33.2312 # GDT_score(maxd=12,maxw=4.5)= -32.1929 # GDT_score(maxd=12,maxw=4.7)= -31.215 # GDT_score(maxd=14,maxw=5.2)= -31.0933 # GDT_score(maxd=14,maxw=5.5)= -29.6695 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 3 WARNING: atoms too close: (T0301)F24.C and (T0301)R25.C only 0.000 apart, marking (T0301)R25.C as missing WARNING: atoms too close: (T0301)R25.N and (T0301)L26.N only 0.000 apart, marking (T0301)R25.N as missing WARNING: atoms too close: (T0301)R25.CA and (T0301)L26.CA only 0.000 apart, marking (T0301)R25.CA as missing WARNING: atoms too close: (T0301)E31.C and (T0301)S32.C only 0.000 apart, marking (T0301)S32.C as missing WARNING: atoms too close: (T0301)S32.N and (T0301)C33.N only 0.000 apart, marking (T0301)S32.N as missing WARNING: atoms too close: (T0301)S32.CA and (T0301)C33.CA only 0.000 apart, marking (T0301)S32.CA as missing WARNING: atoms too close: (T0301)H57.C and (T0301)S69.C only 0.000 apart, marking (T0301)S69.C as missing WARNING: atoms too close: (T0301)I58.N and (T0301)K70.N only 0.000 apart, marking (T0301)I58.N as missing WARNING: atoms too close: (T0301)I58.CA and (T0301)K70.CA only 0.000 apart, marking (T0301)I58.CA as missing WARNING: atoms too close: (T0301)V91.C and (T0301)F97.C only 0.000 apart, marking (T0301)F97.C as missing WARNING: atoms too close: (T0301)S92.N and (T0301)V98.N only 0.000 apart, marking (T0301)S92.N as missing WARNING: atoms too close: (T0301)S92.CA and (T0301)V98.CA only 0.000 apart, marking (T0301)S92.CA as missing WARNING: atoms too close: (T0301)A124.C and (T0301)I126.C only 0.000 apart, marking (T0301)I126.C as missing WARNING: atoms too close: (T0301)R125.N and (T0301)P127.N only 0.000 apart, marking (T0301)R125.N as missing WARNING: atoms too close: (T0301)R125.CA and (T0301)P127.CA only 0.000 apart, marking (T0301)R125.CA as missing WARNING: atoms too close: (T0301)Q138.C and (T0301)N140.C only 0.000 apart, marking (T0301)N140.C as missing WARNING: atoms too close: (T0301)A139.N and (T0301)I141.N only 0.000 apart, marking (T0301)A139.N as missing WARNING: atoms too close: (T0301)A139.CA and (T0301)I141.CA only 0.000 apart, marking (T0301)A139.CA as missing WARNING: atoms too close: (T0301)T159.C and (T0301)A171.C only 0.000 apart, marking (T0301)A171.C as missing WARNING: atoms too close: (T0301)G160.N and (T0301)A172.N only 0.000 apart, marking (T0301)G160.N as missing WARNING: atoms too close: (T0301)G160.CA and (T0301)A172.CA only 0.000 apart, marking (T0301)G160.CA as missing WARNING: atoms too close: (T0301)E234.C and (T0301)I239.C only 0.000 apart, marking (T0301)I239.C as missing WARNING: atoms too close: (T0301)L235.N and (T0301)N240.N only 0.000 apart, marking (T0301)L235.N as missing WARNING: atoms too close: (T0301)L235.CA and (T0301)N240.CA only 0.000 apart, marking (T0301)L235.CA as missing WARNING: atoms too close: (T0301)L262.C and (T0301)I263.C only 0.000 apart, marking (T0301)I263.C as missing WARNING: atoms too close: (T0301)I263.N and (T0301)K264.N only 0.000 apart, marking (T0301)I263.N as missing WARNING: atoms too close: (T0301)I263.CA and (T0301)K264.CA only 0.000 apart, marking (T0301)I263.CA as missing WARNING: atoms too close: (T0301)D286.C and (T0301)A290.C only 0.000 apart, marking (T0301)A290.C as missing WARNING: atoms too close: (T0301)Y287.N and (T0301)S291.N only 0.000 apart, marking (T0301)Y287.N as missing WARNING: atoms too close: (T0301)Y287.CA and (T0301)S291.CA only 0.000 apart, marking (T0301)Y287.CA as missing WARNING: atoms too close: (T0301)K293.C and (T0301)D299.C only 0.000 apart, marking (T0301)D299.C as missing WARNING: atoms too close: (T0301)L294.N and (T0301)I300.N only 0.000 apart, marking (T0301)L294.N as missing WARNING: atoms too close: (T0301)L294.CA and (T0301)I300.CA only 0.000 apart, marking (T0301)L294.CA as missing WARNING: atoms too close: (T0301)L334.C and (T0301)G341.C only 0.000 apart, marking (T0301)G341.C as missing WARNING: atoms too close: (T0301)V335.N and (T0301)G342.N only 0.000 apart, marking (T0301)V335.N as missing WARNING: atoms too close: (T0301)V335.CA and (T0301)G342.CA only 0.000 apart, marking (T0301)V335.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align3 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 4 WARNING: atoms too close: (T0301)L29.C and (T0301)C33.C only 0.000 apart, marking (T0301)C33.C as missing WARNING: atoms too close: (T0301)P30.N and (T0301)R34.N only 0.000 apart, marking (T0301)P30.N as missing WARNING: atoms too close: (T0301)P30.CA and (T0301)R34.CA only 0.000 apart, marking (T0301)P30.CA as missing WARNING: atoms too close: (T0301)Y54.C and (T0301)A64.C only 0.000 apart, marking (T0301)A64.C as missing WARNING: atoms too close: (T0301)A55.N and (T0301)T65.N only 0.000 apart, marking (T0301)A55.N as missing WARNING: atoms too close: (T0301)A55.CA and (T0301)T65.CA only 0.000 apart, marking (T0301)A55.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)P96.C only 0.000 apart, marking (T0301)P96.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)F97.N only 0.000 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)F97.CA only 0.000 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)A124.C and (T0301)E128.C only 0.000 apart, marking (T0301)E128.C as missing WARNING: atoms too close: (T0301)R125.N and (T0301)D129.N only 0.000 apart, marking (T0301)R125.N as missing WARNING: atoms too close: (T0301)R125.CA and (T0301)D129.CA only 0.000 apart, marking (T0301)R125.CA as missing WARNING: atoms too close: (T0301)W137.C and (T0301)A139.C only 0.000 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)Q138.N and (T0301)N140.N only 0.000 apart, marking (T0301)Q138.N as missing WARNING: atoms too close: (T0301)Q138.CA and (T0301)N140.CA only 0.000 apart, marking (T0301)Q138.CA as missing WARNING: atoms too close: (T0301)E158.C and (T0301)E173.C only 0.000 apart, marking (T0301)E173.C as missing WARNING: atoms too close: (T0301)T159.N and (T0301)I174.N only 0.000 apart, marking (T0301)T159.N as missing WARNING: atoms too close: (T0301)T159.CA and (T0301)I174.CA only 0.000 apart, marking (T0301)T159.CA as missing WARNING: atoms too close: (T0301)S182.C and (T0301)P193.C only 0.000 apart, marking (T0301)P193.C as missing WARNING: atoms too close: (T0301)D183.N and (T0301)T194.N only 0.000 apart, marking (T0301)D183.N as missing WARNING: atoms too close: (T0301)D183.CA and (T0301)T194.CA only 0.000 apart, marking (T0301)D183.CA as missing WARNING: atoms too close: (T0301)A269.C and (T0301)A270.C only 0.000 apart, marking (T0301)A270.C as missing WARNING: atoms too close: (T0301)A270.N and (T0301)T271.N only 0.000 apart, marking (T0301)A270.N as missing WARNING: atoms too close: (T0301)A270.CA and (T0301)T271.CA only 0.000 apart, marking (T0301)A270.CA as missing WARNING: atoms too close: (T0301)D286.C and (T0301)A290.C only 0.000 apart, marking (T0301)A290.C as missing WARNING: atoms too close: (T0301)Y287.N and (T0301)S291.N only 0.000 apart, marking (T0301)Y287.N as missing WARNING: atoms too close: (T0301)Y287.CA and (T0301)S291.CA only 0.000 apart, marking (T0301)Y287.CA as missing WARNING: atoms too close: (T0301)K293.C and (T0301)D301.C only 0.000 apart, marking (T0301)D301.C as missing WARNING: atoms too close: (T0301)L294.N and (T0301)L302.N only 0.000 apart, marking (T0301)L294.N as missing WARNING: atoms too close: (T0301)L294.CA and (T0301)L302.CA only 0.000 apart, marking (T0301)L294.CA as missing WARNING: atoms too close: (T0301)T333.C and (T0301)G340.C only 0.000 apart, marking (T0301)G340.C as missing WARNING: atoms too close: (T0301)L334.N and (T0301)G341.N only 0.000 apart, marking (T0301)L334.N as missing WARNING: atoms too close: (T0301)L334.CA and (T0301)G341.CA only 0.000 apart, marking (T0301)L334.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align4 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 5 WARNING: atoms too close: (T0301)P30.C and (T0301)P36.C only 0.000 apart, marking (T0301)P36.C as missing WARNING: atoms too close: (T0301)E31.N and (T0301)G37.N only 0.000 apart, marking (T0301)E31.N as missing WARNING: atoms too close: (T0301)E31.CA and (T0301)G37.CA only 0.000 apart, marking (T0301)E31.CA as missing WARNING: atoms too close: (T0301)V47.C and (T0301)S66.C only 0.000 apart, marking (T0301)S66.C as missing WARNING: atoms too close: (T0301)I48.N and (T0301)S67.N only 0.000 apart, marking (T0301)I48.N as missing WARNING: atoms too close: (T0301)I48.CA and (T0301)S67.CA only 0.000 apart, marking (T0301)I48.CA as missing WARNING: atoms too close: (T0301)L87.C and (T0301)S92.C only 0.000 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)Y88.N and (T0301)I93.N only 0.000 apart, marking (T0301)Y88.N as missing WARNING: atoms too close: (T0301)Y88.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)Y88.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.000 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.000 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)L120.C and (T0301)P127.C only 0.000 apart, marking (T0301)P127.C as missing WARNING: atoms too close: (T0301)V121.N and (T0301)E128.N only 0.000 apart, marking (T0301)V121.N as missing WARNING: atoms too close: (T0301)V121.CA and (T0301)E128.CA only 0.000 apart, marking (T0301)V121.CA as missing WARNING: atoms too close: (T0301)R135.C and (T0301)A139.C only 0.000 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)I136.N and (T0301)N140.N only 0.000 apart, marking (T0301)I136.N as missing WARNING: atoms too close: (T0301)I136.CA and (T0301)N140.CA only 0.000 apart, marking (T0301)I136.CA as missing WARNING: atoms too close: (T0301)L164.C and (T0301)V175.C only 0.000 apart, marking (T0301)V175.C as missing WARNING: atoms too close: (T0301)D165.N and (T0301)L176.N only 0.000 apart, marking (T0301)D165.N as missing WARNING: atoms too close: (T0301)D165.CA and (T0301)L176.CA only 0.000 apart, marking (T0301)D165.CA as missing WARNING: atoms too close: (T0301)P193.C and (T0301)T194.C only 0.000 apart, marking (T0301)T194.C as missing WARNING: atoms too close: (T0301)T194.N and (T0301)G195.N only 0.000 apart, marking (T0301)T194.N as missing WARNING: atoms too close: (T0301)T194.CA and (T0301)G195.CA only 0.000 apart, marking (T0301)T194.CA as missing WARNING: atoms too close: (T0301)E202.C and (T0301)N215.C only 0.000 apart, marking (T0301)N215.C as missing WARNING: atoms too close: (T0301)V203.N and (T0301)A216.N only 0.000 apart, marking (T0301)V203.N as missing WARNING: atoms too close: (T0301)V203.CA and (T0301)A216.CA only 0.000 apart, marking (T0301)V203.CA as missing WARNING: atoms too close: (T0301)G256.C and (T0301)R272.C only 0.000 apart, marking (T0301)R272.C as missing WARNING: atoms too close: (T0301)A257.N and (T0301)Q273.N only 0.000 apart, marking (T0301)A257.N as missing WARNING: atoms too close: (T0301)A257.CA and (T0301)Q273.CA only 0.000 apart, marking (T0301)A257.CA as missing WARNING: atoms too close: (T0301)Y287.C and (T0301)I300.C only 0.000 apart, marking (T0301)I300.C as missing WARNING: atoms too close: (T0301)R288.N and (T0301)D301.N only 0.000 apart, marking (T0301)R288.N as missing WARNING: atoms too close: (T0301)R288.CA and (T0301)D301.CA only 0.000 apart, marking (T0301)R288.CA as missing WARNING: atoms too close: (T0301)A329.C and (T0301)V335.C only 0.000 apart, marking (T0301)V335.C as missing WARNING: atoms too close: (T0301)I330.N and (T0301)N336.N only 0.000 apart, marking (T0301)I330.N as missing WARNING: atoms too close: (T0301)I330.CA and (T0301)N336.CA only 0.000 apart, marking (T0301)I330.CA as missing WARNING: atoms too close: (T0301)A365.C and (T0301)W369.C only 0.000 apart, marking (T0301)W369.C as missing WARNING: atoms too close: (T0301)N366.N and (T0301)T370.N only 0.000 apart, marking (T0301)N366.N as missing WARNING: atoms too close: (T0301)N366.CA and (T0301)T370.CA only 0.000 apart, marking (T0301)N366.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align5 # command:# Prefix for input files set to decoys/ # command:# reading script from file read-pdb+servers.under # ReadConformPDB reading from PDB file ../model1.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model2.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model3.ts-submitted looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model4.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # ReadConformPDB reading from PDB file ../model5.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # ReadConformPDB reading from PDB file T0301.try1-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt2.gromacs0.pdb.gz looking for model 1 Error: Reading chain from PDB file T0301.try10-opt2.gromacs0.pdb.gz failed. # ReadConformPDB reading from PDB file T0301.try10-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt1.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 362 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt1.pdb.gz looking for model 1 # Found a chain break before 362 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 365 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt1.pdb.gz looking for model 1 # Found a chain break before 365 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 381 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt1.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt1.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file cattedFile.renum.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera-many.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file salvageNewSheet.renum.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_101901855.pdb -s /var/tmp/to_scwrl_101901855.seq -o /var/tmp/from_scwrl_101901855.pdb > /var/tmp/scwrl_101901855.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_101901855.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_616295226.pdb -s /var/tmp/to_scwrl_616295226.seq -o /var/tmp/from_scwrl_616295226.pdb > /var/tmp/scwrl_616295226.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_616295226.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_19166540.pdb -s /var/tmp/to_scwrl_19166540.seq -o /var/tmp/from_scwrl_19166540.pdb > /var/tmp/scwrl_19166540.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_19166540.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_614095727.pdb -s /var/tmp/to_scwrl_614095727.seq -o /var/tmp/from_scwrl_614095727.pdb > /var/tmp/scwrl_614095727.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_614095727.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_374441712.pdb -s /var/tmp/to_scwrl_374441712.seq -o /var/tmp/from_scwrl_374441712.pdb > /var/tmp/scwrl_374441712.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_374441712.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1054946742.pdb -s /var/tmp/to_scwrl_1054946742.seq -o /var/tmp/from_scwrl_1054946742.pdb > /var/tmp/scwrl_1054946742.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1054946742.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1869703715.pdb -s /var/tmp/to_scwrl_1869703715.seq -o /var/tmp/from_scwrl_1869703715.pdb > /var/tmp/scwrl_1869703715.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1869703715.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1194567683.pdb -s /var/tmp/to_scwrl_1194567683.seq -o /var/tmp/from_scwrl_1194567683.pdb > /var/tmp/scwrl_1194567683.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1194567683.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_46443773.pdb -s /var/tmp/to_scwrl_46443773.seq -o /var/tmp/from_scwrl_46443773.pdb > /var/tmp/scwrl_46443773.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_46443773.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_781779015.pdb -s /var/tmp/to_scwrl_781779015.seq -o /var/tmp/from_scwrl_781779015.pdb > /var/tmp/scwrl_781779015.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_781779015.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1474588243.pdb -s /var/tmp/to_scwrl_1474588243.seq -o /var/tmp/from_scwrl_1474588243.pdb > /var/tmp/scwrl_1474588243.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1474588243.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_452302597.pdb -s /var/tmp/to_scwrl_452302597.seq -o /var/tmp/from_scwrl_452302597.pdb > /var/tmp/scwrl_452302597.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_452302597.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_580757549.pdb -s /var/tmp/to_scwrl_580757549.seq -o /var/tmp/from_scwrl_580757549.pdb > /var/tmp/scwrl_580757549.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_580757549.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_975029991.pdb -s /var/tmp/to_scwrl_975029991.seq -o /var/tmp/from_scwrl_975029991.pdb > /var/tmp/scwrl_975029991.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_975029991.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1840242895.pdb -s /var/tmp/to_scwrl_1840242895.seq -o /var/tmp/from_scwrl_1840242895.pdb > /var/tmp/scwrl_1840242895.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1840242895.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS5-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_985044123.pdb -s /var/tmp/to_scwrl_985044123.seq -o /var/tmp/from_scwrl_985044123.pdb > /var/tmp/scwrl_985044123.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_985044123.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_138617384.pdb -s /var/tmp/to_scwrl_138617384.seq -o /var/tmp/from_scwrl_138617384.pdb > /var/tmp/scwrl_138617384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_138617384.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS3.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_624045853.pdb -s /var/tmp/to_scwrl_624045853.seq -o /var/tmp/from_scwrl_624045853.pdb > /var/tmp/scwrl_624045853.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_624045853.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS4.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1891452379.pdb -s /var/tmp/to_scwrl_1891452379.seq -o /var/tmp/from_scwrl_1891452379.pdb > /var/tmp/scwrl_1891452379.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1891452379.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS5.pdb.gz looking for model 1 # Found a chain break before 370 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_192445548.pdb -s /var/tmp/to_scwrl_192445548.seq -o /var/tmp/from_scwrl_192445548.pdb > /var/tmp/scwrl_192445548.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_192445548.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS1.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_748710450.pdb -s /var/tmp/to_scwrl_748710450.seq -o /var/tmp/from_scwrl_748710450.pdb > /var/tmp/scwrl_748710450.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_748710450.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1656547840.pdb -s /var/tmp/to_scwrl_1656547840.seq -o /var/tmp/from_scwrl_1656547840.pdb > /var/tmp/scwrl_1656547840.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1656547840.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS3.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1684145959.pdb -s /var/tmp/to_scwrl_1684145959.seq -o /var/tmp/from_scwrl_1684145959.pdb > /var/tmp/scwrl_1684145959.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1684145959.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS4.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_572498057.pdb -s /var/tmp/to_scwrl_572498057.seq -o /var/tmp/from_scwrl_572498057.pdb > /var/tmp/scwrl_572498057.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_572498057.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS5.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1100377936.pdb -s /var/tmp/to_scwrl_1100377936.seq -o /var/tmp/from_scwrl_1100377936.pdb > /var/tmp/scwrl_1100377936.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1100377936.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/BayesHH_TS1.pdb.gz looking for model 1 # Found a chain break before 364 # copying to AlignedFragments data structure # naming current conformation BayesHH_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1190964749.pdb -s /var/tmp/to_scwrl_1190964749.seq -o /var/tmp/from_scwrl_1190964749.pdb > /var/tmp/scwrl_1190964749.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1190964749.pdb # conformation set from SCWRL output # naming current conformation BayesHH_TS1-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS1.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1698514997.pdb -s /var/tmp/to_scwrl_1698514997.seq -o /var/tmp/from_scwrl_1698514997.pdb > /var/tmp/scwrl_1698514997.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1698514997.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS2.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_384188113.pdb -s /var/tmp/to_scwrl_384188113.seq -o /var/tmp/from_scwrl_384188113.pdb > /var/tmp/scwrl_384188113.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_384188113.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_687418276.pdb -s /var/tmp/to_scwrl_687418276.seq -o /var/tmp/from_scwrl_687418276.pdb > /var/tmp/scwrl_687418276.log sh: line 1: 19290 Killed scwrl3 -i /var/tmp/to_scwrl_687418276.pdb -s /var/tmp/to_scwrl_687418276.seq -o /var/tmp/from_scwrl_687418276.pdb >/var/tmp/scwrl_687418276.log Error: Couldn't open file /var/tmp/from_scwrl_687418276.pdb or /var/tmp/from_scwrl_687418276.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_687418276_b.pdb or decoys//var/tmp/from_scwrl_687418276_b.pdb.gz for input Trying /var/tmp/from_scwrl_687418276_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_687418276_b.pdb or /var/tmp/from_scwrl_687418276_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_687418276_a.pdb or decoys//var/tmp/from_scwrl_687418276_a.pdb.gz for input Trying /var/tmp/from_scwrl_687418276_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_687418276_a.pdb or /var/tmp/from_scwrl_687418276_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_687418276.pdb or /var/tmp/from_scwrl_687418276_b.pdb or /var/tmp/from_scwrl_687418276_a.pdb Error: no new SCWRL conformation added # naming current conformation CIRCLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1425958614.pdb -s /var/tmp/to_scwrl_1425958614.seq -o /var/tmp/from_scwrl_1425958614.pdb > /var/tmp/scwrl_1425958614.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1425958614.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS3.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1108284454.pdb -s /var/tmp/to_scwrl_1108284454.seq -o /var/tmp/from_scwrl_1108284454.pdb > /var/tmp/scwrl_1108284454.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1108284454.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS3-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS4.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_789320131.pdb -s /var/tmp/to_scwrl_789320131.seq -o /var/tmp/from_scwrl_789320131.pdb > /var/tmp/scwrl_789320131.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_789320131.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS4-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CIRCLE_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2042253840.pdb -s /var/tmp/to_scwrl_2042253840.seq -o /var/tmp/from_scwrl_2042253840.pdb > /var/tmp/scwrl_2042253840.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2042253840.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS5-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1127450994.pdb -s /var/tmp/to_scwrl_1127450994.seq -o /var/tmp/from_scwrl_1127450994.pdb > /var/tmp/scwrl_1127450994.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1127450994.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS1-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1403415858.pdb -s /var/tmp/to_scwrl_1403415858.seq -o /var/tmp/from_scwrl_1403415858.pdb > /var/tmp/scwrl_1403415858.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1403415858.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS2-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_269211906.pdb -s /var/tmp/to_scwrl_269211906.seq -o /var/tmp/from_scwrl_269211906.pdb > /var/tmp/scwrl_269211906.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_269211906.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS3-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_34914089.pdb -s /var/tmp/to_scwrl_34914089.seq -o /var/tmp/from_scwrl_34914089.pdb > /var/tmp/scwrl_34914089.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_34914089.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS4-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS5.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)S75.C and (T0301)K76.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CA only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CA only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CB only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CB only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CB only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CG only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CD only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CE only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.NZ only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.O only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.C only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.CA only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.CB only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.OG only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.O only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.C only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.CA only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.CB only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.OG only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.O only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.C only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CA only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CB only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CG only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CD only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.OE1 only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.NE2 only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.O only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.C only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CA only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CB only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CG only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CD only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.O only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.C only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.CA only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.O only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.C only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.N only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.N only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.N only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.N only 0.000 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CA only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CB only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CG only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CD2 only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.ND1 only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CE1 only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.NE2 only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.O only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.C only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.N only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.N only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.N only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.N only 0.000 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.N only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.N only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.N only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.N only 0.000 apart, marking (T0301)D83.N as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CA only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CB only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CG only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.OD1 only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.OD2 only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.O only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.C only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.N only 0.000 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.N only 0.000 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.N only 0.000 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.N only 0.000 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.N only 0.000 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.N only 0.000 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.N only 0.000 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.N only 0.000 apart, marking (T0301)D83.N as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.N only 0.000 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.N only 0.000 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.N only 0.000 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.N only 0.000 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.N only 0.000 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.N only 0.000 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.N only 0.000 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.N only 0.000 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.N only 0.000 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.N only 0.000 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.N only 0.000 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.N only 0.000 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.N only 0.000 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.N only 0.000 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.N only 0.000 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.N only 0.000 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.N only 0.000 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.N only 0.000 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.N only 0.000 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.N only 0.000 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.N only 0.000 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.N only 0.000 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.N only 0.000 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.N only 0.000 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.N only 0.000 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.N only 0.000 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.N only 0.000 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.N only 0.000 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.N only 0.000 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.N only 0.000 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.N only 0.000 apart, marking (T0301)V84.N as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CA only 0.000 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CB only 0.000 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CG1 only 0.000 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CG2 only 0.000 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CG2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.O only 0.000 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CG2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.C only 0.000 apart, marking (T0301)V84.C as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1125635926.pdb -s /var/tmp/to_scwrl_1125635926.seq -o /var/tmp/from_scwrl_1125635926.pdb > /var/tmp/scwrl_1125635926.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1125635926.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS5-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1463779589.pdb -s /var/tmp/to_scwrl_1463779589.seq -o /var/tmp/from_scwrl_1463779589.pdb > /var/tmp/scwrl_1463779589.log Error: Couldn't open file /var/tmp/from_scwrl_1463779589.pdb or /var/tmp/from_scwrl_1463779589.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1463779589_b.pdb or decoys//var/tmp/from_scwrl_1463779589_b.pdb.gz for input Trying /var/tmp/from_scwrl_1463779589_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1463779589_b.pdb or /var/tmp/from_scwrl_1463779589_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1463779589_a.pdb or decoys//var/tmp/from_scwrl_1463779589_a.pdb.gz for input Trying /var/tmp/from_scwrl_1463779589_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1463779589_a.pdb or /var/tmp/from_scwrl_1463779589_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1463779589.pdb or /var/tmp/from_scwrl_1463779589_b.pdb or /var/tmp/from_scwrl_1463779589_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS1-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_81357863.pdb -s /var/tmp/to_scwrl_81357863.seq -o /var/tmp/from_scwrl_81357863.pdb > /var/tmp/scwrl_81357863.log Error: Couldn't open file /var/tmp/from_scwrl_81357863.pdb or /var/tmp/from_scwrl_81357863.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_81357863_b.pdb or decoys//var/tmp/from_scwrl_81357863_b.pdb.gz for input Trying /var/tmp/from_scwrl_81357863_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_81357863_b.pdb or /var/tmp/from_scwrl_81357863_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_81357863_a.pdb or decoys//var/tmp/from_scwrl_81357863_a.pdb.gz for input Trying /var/tmp/from_scwrl_81357863_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_81357863_a.pdb or /var/tmp/from_scwrl_81357863_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_81357863.pdb or /var/tmp/from_scwrl_81357863_b.pdb or /var/tmp/from_scwrl_81357863_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS2-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1907414941.pdb -s /var/tmp/to_scwrl_1907414941.seq -o /var/tmp/from_scwrl_1907414941.pdb > /var/tmp/scwrl_1907414941.log Error: Couldn't open file /var/tmp/from_scwrl_1907414941.pdb or /var/tmp/from_scwrl_1907414941.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1907414941_b.pdb or decoys//var/tmp/from_scwrl_1907414941_b.pdb.gz for input Trying /var/tmp/from_scwrl_1907414941_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1907414941_b.pdb or /var/tmp/from_scwrl_1907414941_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1907414941_a.pdb or decoys//var/tmp/from_scwrl_1907414941_a.pdb.gz for input Trying /var/tmp/from_scwrl_1907414941_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1907414941_a.pdb or /var/tmp/from_scwrl_1907414941_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1907414941.pdb or /var/tmp/from_scwrl_1907414941_b.pdb or /var/tmp/from_scwrl_1907414941_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS3-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_790884187.pdb -s /var/tmp/to_scwrl_790884187.seq -o /var/tmp/from_scwrl_790884187.pdb > /var/tmp/scwrl_790884187.log Error: Couldn't open file /var/tmp/from_scwrl_790884187.pdb or /var/tmp/from_scwrl_790884187.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_790884187_b.pdb or decoys//var/tmp/from_scwrl_790884187_b.pdb.gz for input Trying /var/tmp/from_scwrl_790884187_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_790884187_b.pdb or /var/tmp/from_scwrl_790884187_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_790884187_a.pdb or decoys//var/tmp/from_scwrl_790884187_a.pdb.gz for input Trying /var/tmp/from_scwrl_790884187_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_790884187_a.pdb or /var/tmp/from_scwrl_790884187_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_790884187.pdb or /var/tmp/from_scwrl_790884187_b.pdb or /var/tmp/from_scwrl_790884187_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS4-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_533660460.pdb -s /var/tmp/to_scwrl_533660460.seq -o /var/tmp/from_scwrl_533660460.pdb > /var/tmp/scwrl_533660460.log Error: Couldn't open file /var/tmp/from_scwrl_533660460.pdb or /var/tmp/from_scwrl_533660460.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_533660460_b.pdb or decoys//var/tmp/from_scwrl_533660460_b.pdb.gz for input Trying /var/tmp/from_scwrl_533660460_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_533660460_b.pdb or /var/tmp/from_scwrl_533660460_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_533660460_a.pdb or decoys//var/tmp/from_scwrl_533660460_a.pdb.gz for input Trying /var/tmp/from_scwrl_533660460_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_533660460_a.pdb or /var/tmp/from_scwrl_533660460_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_533660460.pdb or /var/tmp/from_scwrl_533660460_b.pdb or /var/tmp/from_scwrl_533660460_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS5-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_340688843.pdb -s /var/tmp/to_scwrl_340688843.seq -o /var/tmp/from_scwrl_340688843.pdb > /var/tmp/scwrl_340688843.log sh: line 1: 19597 Killed scwrl3 -i /var/tmp/to_scwrl_340688843.pdb -s /var/tmp/to_scwrl_340688843.seq -o /var/tmp/from_scwrl_340688843.pdb >/var/tmp/scwrl_340688843.log Error: Couldn't open file /var/tmp/from_scwrl_340688843.pdb or /var/tmp/from_scwrl_340688843.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_340688843_b.pdb or decoys//var/tmp/from_scwrl_340688843_b.pdb.gz for input Trying /var/tmp/from_scwrl_340688843_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_340688843_b.pdb or /var/tmp/from_scwrl_340688843_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_340688843_a.pdb or decoys//var/tmp/from_scwrl_340688843_a.pdb.gz for input Trying /var/tmp/from_scwrl_340688843_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_340688843_a.pdb or /var/tmp/from_scwrl_340688843_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_340688843.pdb or /var/tmp/from_scwrl_340688843_b.pdb or /var/tmp/from_scwrl_340688843_a.pdb Error: no new SCWRL conformation added # naming current conformation FAMSD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1765914177.pdb -s /var/tmp/to_scwrl_1765914177.seq -o /var/tmp/from_scwrl_1765914177.pdb > /var/tmp/scwrl_1765914177.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1765914177.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_226419708.pdb -s /var/tmp/to_scwrl_226419708.seq -o /var/tmp/from_scwrl_226419708.pdb > /var/tmp/scwrl_226419708.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_226419708.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS3-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1325732965.pdb -s /var/tmp/to_scwrl_1325732965.seq -o /var/tmp/from_scwrl_1325732965.pdb > /var/tmp/scwrl_1325732965.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1325732965.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS4-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1904531561.pdb -s /var/tmp/to_scwrl_1904531561.seq -o /var/tmp/from_scwrl_1904531561.pdb > /var/tmp/scwrl_1904531561.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1904531561.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS5-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_850465561.pdb -s /var/tmp/to_scwrl_850465561.seq -o /var/tmp/from_scwrl_850465561.pdb > /var/tmp/scwrl_850465561.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_850465561.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1069701699.pdb -s /var/tmp/to_scwrl_1069701699.seq -o /var/tmp/from_scwrl_1069701699.pdb > /var/tmp/scwrl_1069701699.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1069701699.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS3.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FAMS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2096977110.pdb -s /var/tmp/to_scwrl_2096977110.seq -o /var/tmp/from_scwrl_2096977110.pdb > /var/tmp/scwrl_2096977110.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2096977110.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS3-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FAMS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1599176010.pdb -s /var/tmp/to_scwrl_1599176010.seq -o /var/tmp/from_scwrl_1599176010.pdb > /var/tmp/scwrl_1599176010.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1599176010.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS4-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS5.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FAMS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_578765892.pdb -s /var/tmp/to_scwrl_578765892.seq -o /var/tmp/from_scwrl_578765892.pdb > /var/tmp/scwrl_578765892.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_578765892.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS5-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1633639422.pdb -s /var/tmp/to_scwrl_1633639422.seq -o /var/tmp/from_scwrl_1633639422.pdb > /var/tmp/scwrl_1633639422.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1633639422.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS2.pdb.gz looking for model 1 # Found a chain break before 329 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_24190421.pdb -s /var/tmp/to_scwrl_24190421.seq -o /var/tmp/from_scwrl_24190421.pdb > /var/tmp/scwrl_24190421.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_24190421.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS3.pdb.gz looking for model 1 # Found a chain break before 349 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1679143828.pdb -s /var/tmp/to_scwrl_1679143828.seq -o /var/tmp/from_scwrl_1679143828.pdb > /var/tmp/scwrl_1679143828.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1679143828.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS4.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_677120525.pdb -s /var/tmp/to_scwrl_677120525.seq -o /var/tmp/from_scwrl_677120525.pdb > /var/tmp/scwrl_677120525.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_677120525.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS5.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1722705418.pdb -s /var/tmp/to_scwrl_1722705418.seq -o /var/tmp/from_scwrl_1722705418.pdb > /var/tmp/scwrl_1722705418.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1722705418.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2063331942.pdb -s /var/tmp/to_scwrl_2063331942.seq -o /var/tmp/from_scwrl_2063331942.pdb > /var/tmp/scwrl_2063331942.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2063331942.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL1-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1364538800.pdb -s /var/tmp/to_scwrl_1364538800.seq -o /var/tmp/from_scwrl_1364538800.pdb > /var/tmp/scwrl_1364538800.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1364538800.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1001180386.pdb -s /var/tmp/to_scwrl_1001180386.seq -o /var/tmp/from_scwrl_1001180386.pdb > /var/tmp/scwrl_1001180386.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1001180386.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1024132750.pdb -s /var/tmp/to_scwrl_1024132750.seq -o /var/tmp/from_scwrl_1024132750.pdb > /var/tmp/scwrl_1024132750.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1024132750.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL4-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL5.pdb.gz looking for model 1 Skipped atom 587, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 589, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 591, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 593, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 595, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 597, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 599, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 601, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 603, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 605, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 607, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 609, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 751, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1223, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1225, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1227, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1229, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1231, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1233, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1235, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1237, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1239, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1241, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1243, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1245, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1247, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1249, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1251, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1253, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1255, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_6375285.pdb -s /var/tmp/to_scwrl_6375285.seq -o /var/tmp/from_scwrl_6375285.pdb > /var/tmp/scwrl_6375285.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_6375285.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL5-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_895950580.pdb -s /var/tmp/to_scwrl_895950580.seq -o /var/tmp/from_scwrl_895950580.pdb > /var/tmp/scwrl_895950580.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_895950580.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL1-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_4100097.pdb -s /var/tmp/to_scwrl_4100097.seq -o /var/tmp/from_scwrl_4100097.pdb > /var/tmp/scwrl_4100097.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_4100097.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1409791143.pdb -s /var/tmp/to_scwrl_1409791143.seq -o /var/tmp/from_scwrl_1409791143.pdb > /var/tmp/scwrl_1409791143.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1409791143.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL4.pdb.gz looking for model 1 Skipped atom 587, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 589, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 591, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 593, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 595, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 597, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 599, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 601, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 603, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 605, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 607, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 609, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 751, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1223, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1225, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1227, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1229, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1231, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1233, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1235, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1237, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1239, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1241, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1243, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1245, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1247, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1249, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1251, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1253, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1255, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1165162485.pdb -s /var/tmp/to_scwrl_1165162485.seq -o /var/tmp/from_scwrl_1165162485.pdb > /var/tmp/scwrl_1165162485.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1165162485.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL4-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_39014186.pdb -s /var/tmp/to_scwrl_39014186.seq -o /var/tmp/from_scwrl_39014186.pdb > /var/tmp/scwrl_39014186.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_39014186.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL5-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS1.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_387943423.pdb -s /var/tmp/to_scwrl_387943423.seq -o /var/tmp/from_scwrl_387943423.pdb > /var/tmp/scwrl_387943423.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_387943423.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS1-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS2.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_481458428.pdb -s /var/tmp/to_scwrl_481458428.seq -o /var/tmp/from_scwrl_481458428.pdb > /var/tmp/scwrl_481458428.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_481458428.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS2-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS3.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_120372049.pdb -s /var/tmp/to_scwrl_120372049.seq -o /var/tmp/from_scwrl_120372049.pdb > /var/tmp/scwrl_120372049.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_120372049.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS3-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS4.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_147874717.pdb -s /var/tmp/to_scwrl_147874717.seq -o /var/tmp/from_scwrl_147874717.pdb > /var/tmp/scwrl_147874717.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_147874717.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS4-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1272342614.pdb -s /var/tmp/to_scwrl_1272342614.seq -o /var/tmp/from_scwrl_1272342614.pdb > /var/tmp/scwrl_1272342614.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1272342614.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_654032510.pdb -s /var/tmp/to_scwrl_654032510.seq -o /var/tmp/from_scwrl_654032510.pdb > /var/tmp/scwrl_654032510.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_654032510.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_488563560.pdb -s /var/tmp/to_scwrl_488563560.seq -o /var/tmp/from_scwrl_488563560.pdb > /var/tmp/scwrl_488563560.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_488563560.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS2-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_890773146.pdb -s /var/tmp/to_scwrl_890773146.seq -o /var/tmp/from_scwrl_890773146.pdb > /var/tmp/scwrl_890773146.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_890773146.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS3-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_880452218.pdb -s /var/tmp/to_scwrl_880452218.seq -o /var/tmp/from_scwrl_880452218.pdb > /var/tmp/scwrl_880452218.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_880452218.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS4-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1814296526.pdb -s /var/tmp/to_scwrl_1814296526.seq -o /var/tmp/from_scwrl_1814296526.pdb > /var/tmp/scwrl_1814296526.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1814296526.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_647821060.pdb -s /var/tmp/to_scwrl_647821060.seq -o /var/tmp/from_scwrl_647821060.pdb > /var/tmp/scwrl_647821060.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_647821060.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL1-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1730917779.pdb -s /var/tmp/to_scwrl_1730917779.seq -o /var/tmp/from_scwrl_1730917779.pdb > /var/tmp/scwrl_1730917779.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1730917779.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL2-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_736514578.pdb -s /var/tmp/to_scwrl_736514578.seq -o /var/tmp/from_scwrl_736514578.pdb > /var/tmp/scwrl_736514578.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_736514578.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL3-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_597314523.pdb -s /var/tmp/to_scwrl_597314523.seq -o /var/tmp/from_scwrl_597314523.pdb > /var/tmp/scwrl_597314523.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_597314523.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL4-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1182610142.pdb -s /var/tmp/to_scwrl_1182610142.seq -o /var/tmp/from_scwrl_1182610142.pdb > /var/tmp/scwrl_1182610142.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1182610142.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL5-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS1.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1315280469.pdb -s /var/tmp/to_scwrl_1315280469.seq -o /var/tmp/from_scwrl_1315280469.pdb > /var/tmp/scwrl_1315280469.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1315280469.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS1-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_83470298.pdb -s /var/tmp/to_scwrl_83470298.seq -o /var/tmp/from_scwrl_83470298.pdb > /var/tmp/scwrl_83470298.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_83470298.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS2-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS3.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1206800563.pdb -s /var/tmp/to_scwrl_1206800563.seq -o /var/tmp/from_scwrl_1206800563.pdb > /var/tmp/scwrl_1206800563.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1206800563.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS3-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS4.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_846940651.pdb -s /var/tmp/to_scwrl_846940651.seq -o /var/tmp/from_scwrl_846940651.pdb > /var/tmp/scwrl_846940651.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_846940651.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS4-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_760590823.pdb -s /var/tmp/to_scwrl_760590823.seq -o /var/tmp/from_scwrl_760590823.pdb > /var/tmp/scwrl_760590823.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_760590823.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS5-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS1.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_782022335.pdb -s /var/tmp/to_scwrl_782022335.seq -o /var/tmp/from_scwrl_782022335.pdb > /var/tmp/scwrl_782022335.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_782022335.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS1-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_762788946.pdb -s /var/tmp/to_scwrl_762788946.seq -o /var/tmp/from_scwrl_762788946.pdb > /var/tmp/scwrl_762788946.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_762788946.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS2-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS3.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2125129624.pdb -s /var/tmp/to_scwrl_2125129624.seq -o /var/tmp/from_scwrl_2125129624.pdb > /var/tmp/scwrl_2125129624.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2125129624.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS3-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS4.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1783202721.pdb -s /var/tmp/to_scwrl_1783202721.seq -o /var/tmp/from_scwrl_1783202721.pdb > /var/tmp/scwrl_1783202721.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1783202721.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS4-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS5.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1786921695.pdb -s /var/tmp/to_scwrl_1786921695.seq -o /var/tmp/from_scwrl_1786921695.pdb > /var/tmp/scwrl_1786921695.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1786921695.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS5-scwrl # ReadConformPDB reading from PDB file servers/HHpred1_TS1.pdb.gz looking for model 1 # Found a chain break before 352 # copying to AlignedFragments data structure # naming current conformation HHpred1_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2131504909.pdb -s /var/tmp/to_scwrl_2131504909.seq -o /var/tmp/from_scwrl_2131504909.pdb > /var/tmp/scwrl_2131504909.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2131504909.pdb # conformation set from SCWRL output # naming current conformation HHpred1_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred2_TS1.pdb.gz looking for model 1 # Found a chain break before 374 # copying to AlignedFragments data structure # naming current conformation HHpred2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_531669654.pdb -s /var/tmp/to_scwrl_531669654.seq -o /var/tmp/from_scwrl_531669654.pdb > /var/tmp/scwrl_531669654.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_531669654.pdb # conformation set from SCWRL output # naming current conformation HHpred2_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred3_TS1.pdb.gz looking for model 1 # Found a chain break before 374 # copying to AlignedFragments data structure # naming current conformation HHpred3_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1791021792.pdb -s /var/tmp/to_scwrl_1791021792.seq -o /var/tmp/from_scwrl_1791021792.pdb > /var/tmp/scwrl_1791021792.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1791021792.pdb # conformation set from SCWRL output # naming current conformation HHpred3_TS1-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1393812405.pdb -s /var/tmp/to_scwrl_1393812405.seq -o /var/tmp/from_scwrl_1393812405.pdb > /var/tmp/scwrl_1393812405.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1393812405.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1696832139.pdb -s /var/tmp/to_scwrl_1696832139.seq -o /var/tmp/from_scwrl_1696832139.pdb > /var/tmp/scwrl_1696832139.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1696832139.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1830035979.pdb -s /var/tmp/to_scwrl_1830035979.seq -o /var/tmp/from_scwrl_1830035979.pdb > /var/tmp/scwrl_1830035979.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1830035979.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1781755828.pdb -s /var/tmp/to_scwrl_1781755828.seq -o /var/tmp/from_scwrl_1781755828.pdb > /var/tmp/scwrl_1781755828.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1781755828.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_30806920.pdb -s /var/tmp/to_scwrl_30806920.seq -o /var/tmp/from_scwrl_30806920.pdb > /var/tmp/scwrl_30806920.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_30806920.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS5-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1950408028.pdb -s /var/tmp/to_scwrl_1950408028.seq -o /var/tmp/from_scwrl_1950408028.pdb > /var/tmp/scwrl_1950408028.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1950408028.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS1-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1929630545.pdb -s /var/tmp/to_scwrl_1929630545.seq -o /var/tmp/from_scwrl_1929630545.pdb > /var/tmp/scwrl_1929630545.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1929630545.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS2-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1303149535.pdb -s /var/tmp/to_scwrl_1303149535.seq -o /var/tmp/from_scwrl_1303149535.pdb > /var/tmp/scwrl_1303149535.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1303149535.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS3-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_456956891.pdb -s /var/tmp/to_scwrl_456956891.seq -o /var/tmp/from_scwrl_456956891.pdb > /var/tmp/scwrl_456956891.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_456956891.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS4-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_270710458.pdb -s /var/tmp/to_scwrl_270710458.seq -o /var/tmp/from_scwrl_270710458.pdb > /var/tmp/scwrl_270710458.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_270710458.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS5-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_46439034.pdb -s /var/tmp/to_scwrl_46439034.seq -o /var/tmp/from_scwrl_46439034.pdb > /var/tmp/scwrl_46439034.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_46439034.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS2.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1337409109.pdb -s /var/tmp/to_scwrl_1337409109.seq -o /var/tmp/from_scwrl_1337409109.pdb > /var/tmp/scwrl_1337409109.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1337409109.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS3.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2085006984.pdb -s /var/tmp/to_scwrl_2085006984.seq -o /var/tmp/from_scwrl_2085006984.pdb > /var/tmp/scwrl_2085006984.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2085006984.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS4.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_694260094.pdb -s /var/tmp/to_scwrl_694260094.seq -o /var/tmp/from_scwrl_694260094.pdb > /var/tmp/scwrl_694260094.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_694260094.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS5.pdb.gz looking for model 1 # Found a chain break before 336 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_920843242.pdb -s /var/tmp/to_scwrl_920843242.seq -o /var/tmp/from_scwrl_920843242.pdb > /var/tmp/scwrl_920843242.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_920843242.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS5-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_674037915.pdb -s /var/tmp/to_scwrl_674037915.seq -o /var/tmp/from_scwrl_674037915.pdb > /var/tmp/scwrl_674037915.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_674037915.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS1-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1291574617.pdb -s /var/tmp/to_scwrl_1291574617.seq -o /var/tmp/from_scwrl_1291574617.pdb > /var/tmp/scwrl_1291574617.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1291574617.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS2-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2103453384.pdb -s /var/tmp/to_scwrl_2103453384.seq -o /var/tmp/from_scwrl_2103453384.pdb > /var/tmp/scwrl_2103453384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2103453384.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS3-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1989318384.pdb -s /var/tmp/to_scwrl_1989318384.seq -o /var/tmp/from_scwrl_1989318384.pdb > /var/tmp/scwrl_1989318384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1989318384.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS4-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS5.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1375044915.pdb -s /var/tmp/to_scwrl_1375044915.seq -o /var/tmp/from_scwrl_1375044915.pdb > /var/tmp/scwrl_1375044915.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1375044915.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS5-scwrl # ReadConformPDB reading from PDB file servers/NN_PUT_lab_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation NN_PUT_lab_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1162770301.pdb -s /var/tmp/to_scwrl_1162770301.seq -o /var/tmp/from_scwrl_1162770301.pdb > /var/tmp/scwrl_1162770301.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1162770301.pdb # conformation set from SCWRL output # naming current conformation NN_PUT_lab_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_688775389.pdb -s /var/tmp/to_scwrl_688775389.seq -o /var/tmp/from_scwrl_688775389.pdb > /var/tmp/scwrl_688775389.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_688775389.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS2.pdb.gz looking for model 1 WARNING: atom 1 has residue number 146 < previous residue 395 in servers/POMYSL_TS2.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2135635739.pdb -s /var/tmp/to_scwrl_2135635739.seq -o /var/tmp/from_scwrl_2135635739.pdb > /var/tmp/scwrl_2135635739.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2135635739.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS2-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS3.pdb.gz looking for model 1 WARNING: atom 1 has residue number 6 < previous residue 390 in servers/POMYSL_TS3.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1944792636.pdb -s /var/tmp/to_scwrl_1944792636.seq -o /var/tmp/from_scwrl_1944792636.pdb > /var/tmp/scwrl_1944792636.log Error: Couldn't open file /var/tmp/from_scwrl_1944792636.pdb or /var/tmp/from_scwrl_1944792636.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1944792636_b.pdb or decoys//var/tmp/from_scwrl_1944792636_b.pdb.gz for input Trying /var/tmp/from_scwrl_1944792636_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1944792636_b.pdb or /var/tmp/from_scwrl_1944792636_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1944792636_a.pdb or decoys//var/tmp/from_scwrl_1944792636_a.pdb.gz for input Trying /var/tmp/from_scwrl_1944792636_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1944792636_a.pdb or /var/tmp/from_scwrl_1944792636_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1944792636.pdb or /var/tmp/from_scwrl_1944792636_b.pdb or /var/tmp/from_scwrl_1944792636_a.pdb Error: no new SCWRL conformation added # naming current conformation POMYSL_TS3-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS4.pdb.gz looking for model 1 WARNING: atom 1 has residue number 24 < previous residue 395 in servers/POMYSL_TS4.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1451564334.pdb -s /var/tmp/to_scwrl_1451564334.seq -o /var/tmp/from_scwrl_1451564334.pdb > /var/tmp/scwrl_1451564334.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1451564334.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS4-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS5.pdb.gz looking for model 1 WARNING: atom 1 has residue number 20 < previous residue 395 in servers/POMYSL_TS5.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2113281716.pdb -s /var/tmp/to_scwrl_2113281716.seq -o /var/tmp/from_scwrl_2113281716.pdb > /var/tmp/scwrl_2113281716.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2113281716.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS1.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1580511710.pdb -s /var/tmp/to_scwrl_1580511710.seq -o /var/tmp/from_scwrl_1580511710.pdb > /var/tmp/scwrl_1580511710.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1580511710.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS1-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS2.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1091002383.pdb -s /var/tmp/to_scwrl_1091002383.seq -o /var/tmp/from_scwrl_1091002383.pdb > /var/tmp/scwrl_1091002383.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1091002383.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS3.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2097302978.pdb -s /var/tmp/to_scwrl_2097302978.seq -o /var/tmp/from_scwrl_2097302978.pdb > /var/tmp/scwrl_2097302978.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2097302978.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS3-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS4.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2112181364.pdb -s /var/tmp/to_scwrl_2112181364.seq -o /var/tmp/from_scwrl_2112181364.pdb > /var/tmp/scwrl_2112181364.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2112181364.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_734540529.pdb -s /var/tmp/to_scwrl_734540529.seq -o /var/tmp/from_scwrl_734540529.pdb > /var/tmp/scwrl_734540529.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_734540529.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS1.pdb.gz looking for model 1 # Found a chain break before 368 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1343631736.pdb -s /var/tmp/to_scwrl_1343631736.seq -o /var/tmp/from_scwrl_1343631736.pdb > /var/tmp/scwrl_1343631736.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1343631736.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS1-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS2.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1661529856.pdb -s /var/tmp/to_scwrl_1661529856.seq -o /var/tmp/from_scwrl_1661529856.pdb > /var/tmp/scwrl_1661529856.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1661529856.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS3.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_417092861.pdb -s /var/tmp/to_scwrl_417092861.seq -o /var/tmp/from_scwrl_417092861.pdb > /var/tmp/scwrl_417092861.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_417092861.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS3-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS4.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_977903918.pdb -s /var/tmp/to_scwrl_977903918.seq -o /var/tmp/from_scwrl_977903918.pdb > /var/tmp/scwrl_977903918.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_977903918.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1692336777.pdb -s /var/tmp/to_scwrl_1692336777.seq -o /var/tmp/from_scwrl_1692336777.pdb > /var/tmp/scwrl_1692336777.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1692336777.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS5-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_220017243.pdb -s /var/tmp/to_scwrl_220017243.seq -o /var/tmp/from_scwrl_220017243.pdb > /var/tmp/scwrl_220017243.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_220017243.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS1-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_760050816.pdb -s /var/tmp/to_scwrl_760050816.seq -o /var/tmp/from_scwrl_760050816.pdb > /var/tmp/scwrl_760050816.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_760050816.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS2-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_848002666.pdb -s /var/tmp/to_scwrl_848002666.seq -o /var/tmp/from_scwrl_848002666.pdb > /var/tmp/scwrl_848002666.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_848002666.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS3-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS4.pdb.gz looking for model 1 # Found a chain break before 332 # copying to AlignedFragments data structure # naming current conformation Pcons6_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_676974134.pdb -s /var/tmp/to_scwrl_676974134.seq -o /var/tmp/from_scwrl_676974134.pdb > /var/tmp/scwrl_676974134.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_676974134.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS4-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1030761274.pdb -s /var/tmp/to_scwrl_1030761274.seq -o /var/tmp/from_scwrl_1030761274.pdb > /var/tmp/scwrl_1030761274.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1030761274.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS5-scwrl # ReadConformPDB reading from PDB file servers/Phyre-1_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-1_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_894441700.pdb -s /var/tmp/to_scwrl_894441700.seq -o /var/tmp/from_scwrl_894441700.pdb > /var/tmp/scwrl_894441700.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_894441700.pdb # conformation set from SCWRL output # naming current conformation Phyre-1_TS1-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2014383243.pdb -s /var/tmp/to_scwrl_2014383243.seq -o /var/tmp/from_scwrl_2014383243.pdb > /var/tmp/scwrl_2014383243.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2014383243.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS1-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_968284612.pdb -s /var/tmp/to_scwrl_968284612.seq -o /var/tmp/from_scwrl_968284612.pdb > /var/tmp/scwrl_968284612.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_968284612.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS2-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1588701793.pdb -s /var/tmp/to_scwrl_1588701793.seq -o /var/tmp/from_scwrl_1588701793.pdb > /var/tmp/scwrl_1588701793.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1588701793.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS3-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_787742838.pdb -s /var/tmp/to_scwrl_787742838.seq -o /var/tmp/from_scwrl_787742838.pdb > /var/tmp/scwrl_787742838.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_787742838.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS4-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1642322526.pdb -s /var/tmp/to_scwrl_1642322526.seq -o /var/tmp/from_scwrl_1642322526.pdb > /var/tmp/scwrl_1642322526.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1642322526.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS5-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_732792764.pdb -s /var/tmp/to_scwrl_732792764.seq -o /var/tmp/from_scwrl_732792764.pdb > /var/tmp/scwrl_732792764.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_732792764.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS1-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_743712576.pdb -s /var/tmp/to_scwrl_743712576.seq -o /var/tmp/from_scwrl_743712576.pdb > /var/tmp/scwrl_743712576.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_743712576.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS2-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS3.pdb.gz looking for model 1 # Found a chain break before 332 # copying to AlignedFragments data structure # naming current conformation Pmodeller6_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1484157264.pdb -s /var/tmp/to_scwrl_1484157264.seq -o /var/tmp/from_scwrl_1484157264.pdb > /var/tmp/scwrl_1484157264.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1484157264.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS3-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2107837680.pdb -s /var/tmp/to_scwrl_2107837680.seq -o /var/tmp/from_scwrl_2107837680.pdb > /var/tmp/scwrl_2107837680.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2107837680.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS4-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1906482877.pdb -s /var/tmp/to_scwrl_1906482877.seq -o /var/tmp/from_scwrl_1906482877.pdb > /var/tmp/scwrl_1906482877.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1906482877.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS1.pdb.gz looking for model 1 # Found a chain break before 370 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_25449006.pdb -s /var/tmp/to_scwrl_25449006.seq -o /var/tmp/from_scwrl_25449006.pdb > /var/tmp/scwrl_25449006.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_25449006.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2095989772.pdb -s /var/tmp/to_scwrl_2095989772.seq -o /var/tmp/from_scwrl_2095989772.pdb > /var/tmp/scwrl_2095989772.log sh: line 1: 20082 Killed scwrl3 -i /var/tmp/to_scwrl_2095989772.pdb -s /var/tmp/to_scwrl_2095989772.seq -o /var/tmp/from_scwrl_2095989772.pdb >/var/tmp/scwrl_2095989772.log Error: Couldn't open file /var/tmp/from_scwrl_2095989772.pdb or /var/tmp/from_scwrl_2095989772.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2095989772_b.pdb or decoys//var/tmp/from_scwrl_2095989772_b.pdb.gz for input Trying /var/tmp/from_scwrl_2095989772_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_2095989772_b.pdb or /var/tmp/from_scwrl_2095989772_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2095989772_a.pdb or decoys//var/tmp/from_scwrl_2095989772_a.pdb.gz for input Trying /var/tmp/from_scwrl_2095989772_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_2095989772_a.pdb or /var/tmp/from_scwrl_2095989772_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_2095989772.pdb or /var/tmp/from_scwrl_2095989772_b.pdb or /var/tmp/from_scwrl_2095989772_a.pdb Error: no new SCWRL conformation added # naming current conformation RAPTOR-ACE_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS3.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1703791866.pdb -s /var/tmp/to_scwrl_1703791866.seq -o /var/tmp/from_scwrl_1703791866.pdb > /var/tmp/scwrl_1703791866.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1703791866.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS4.pdb.gz looking for model 1 # Found a chain break before 359 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1477013340.pdb -s /var/tmp/to_scwrl_1477013340.seq -o /var/tmp/from_scwrl_1477013340.pdb > /var/tmp/scwrl_1477013340.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1477013340.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS5.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2061787841.pdb -s /var/tmp/to_scwrl_2061787841.seq -o /var/tmp/from_scwrl_2061787841.pdb > /var/tmp/scwrl_2061787841.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2061787841.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS1.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1136819930.pdb -s /var/tmp/to_scwrl_1136819930.seq -o /var/tmp/from_scwrl_1136819930.pdb > /var/tmp/scwrl_1136819930.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1136819930.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_420532077.pdb -s /var/tmp/to_scwrl_420532077.seq -o /var/tmp/from_scwrl_420532077.pdb > /var/tmp/scwrl_420532077.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_420532077.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2011607172.pdb -s /var/tmp/to_scwrl_2011607172.seq -o /var/tmp/from_scwrl_2011607172.pdb > /var/tmp/scwrl_2011607172.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2011607172.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1101517647.pdb -s /var/tmp/to_scwrl_1101517647.seq -o /var/tmp/from_scwrl_1101517647.pdb > /var/tmp/scwrl_1101517647.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1101517647.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS5.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1155072606.pdb -s /var/tmp/to_scwrl_1155072606.seq -o /var/tmp/from_scwrl_1155072606.pdb > /var/tmp/scwrl_1155072606.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1155072606.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS1.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1207755261.pdb -s /var/tmp/to_scwrl_1207755261.seq -o /var/tmp/from_scwrl_1207755261.pdb > /var/tmp/scwrl_1207755261.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1207755261.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_615563858.pdb -s /var/tmp/to_scwrl_615563858.seq -o /var/tmp/from_scwrl_615563858.pdb > /var/tmp/scwrl_615563858.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_615563858.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1572165467.pdb -s /var/tmp/to_scwrl_1572165467.seq -o /var/tmp/from_scwrl_1572165467.pdb > /var/tmp/scwrl_1572165467.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1572165467.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS4.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_38175532.pdb -s /var/tmp/to_scwrl_38175532.seq -o /var/tmp/from_scwrl_38175532.pdb > /var/tmp/scwrl_38175532.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_38175532.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS5.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_160416988.pdb -s /var/tmp/to_scwrl_160416988.seq -o /var/tmp/from_scwrl_160416988.pdb > /var/tmp/scwrl_160416988.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_160416988.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS5-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1792182710.pdb -s /var/tmp/to_scwrl_1792182710.seq -o /var/tmp/from_scwrl_1792182710.pdb > /var/tmp/scwrl_1792182710.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1792182710.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS1-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_798226348.pdb -s /var/tmp/to_scwrl_798226348.seq -o /var/tmp/from_scwrl_798226348.pdb > /var/tmp/scwrl_798226348.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_798226348.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS2-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS3.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1008419654.pdb -s /var/tmp/to_scwrl_1008419654.seq -o /var/tmp/from_scwrl_1008419654.pdb > /var/tmp/scwrl_1008419654.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1008419654.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS3-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS4.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_321673198.pdb -s /var/tmp/to_scwrl_321673198.seq -o /var/tmp/from_scwrl_321673198.pdb > /var/tmp/scwrl_321673198.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_321673198.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS4-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS5.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1828987621.pdb -s /var/tmp/to_scwrl_1828987621.seq -o /var/tmp/from_scwrl_1828987621.pdb > /var/tmp/scwrl_1828987621.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1828987621.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1902861353.pdb -s /var/tmp/to_scwrl_1902861353.seq -o /var/tmp/from_scwrl_1902861353.pdb > /var/tmp/scwrl_1902861353.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1902861353.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL1-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_188572794.pdb -s /var/tmp/to_scwrl_188572794.seq -o /var/tmp/from_scwrl_188572794.pdb > /var/tmp/scwrl_188572794.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_188572794.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL2-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_649788586.pdb -s /var/tmp/to_scwrl_649788586.seq -o /var/tmp/from_scwrl_649788586.pdb > /var/tmp/scwrl_649788586.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_649788586.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL3-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1344079499.pdb -s /var/tmp/to_scwrl_1344079499.seq -o /var/tmp/from_scwrl_1344079499.pdb > /var/tmp/scwrl_1344079499.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1344079499.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL4-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_976315633.pdb -s /var/tmp/to_scwrl_976315633.seq -o /var/tmp/from_scwrl_976315633.pdb > /var/tmp/scwrl_976315633.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_976315633.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_144627466.pdb -s /var/tmp/to_scwrl_144627466.seq -o /var/tmp/from_scwrl_144627466.pdb > /var/tmp/scwrl_144627466.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_144627466.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL1-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2076872264.pdb -s /var/tmp/to_scwrl_2076872264.seq -o /var/tmp/from_scwrl_2076872264.pdb > /var/tmp/scwrl_2076872264.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2076872264.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL2-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1720028208.pdb -s /var/tmp/to_scwrl_1720028208.seq -o /var/tmp/from_scwrl_1720028208.pdb > /var/tmp/scwrl_1720028208.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1720028208.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL3-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1628784730.pdb -s /var/tmp/to_scwrl_1628784730.seq -o /var/tmp/from_scwrl_1628784730.pdb > /var/tmp/scwrl_1628784730.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1628784730.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL4-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2037226297.pdb -s /var/tmp/to_scwrl_2037226297.seq -o /var/tmp/from_scwrl_2037226297.pdb > /var/tmp/scwrl_2037226297.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2037226297.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS1.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # naming current conformation SAM_T06_server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1479027438.pdb -s /var/tmp/to_scwrl_1479027438.seq -o /var/tmp/from_scwrl_1479027438.pdb > /var/tmp/scwrl_1479027438.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1479027438.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS1-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1654233736.pdb -s /var/tmp/to_scwrl_1654233736.seq -o /var/tmp/from_scwrl_1654233736.pdb > /var/tmp/scwrl_1654233736.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1654233736.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS2-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1985732422.pdb -s /var/tmp/to_scwrl_1985732422.seq -o /var/tmp/from_scwrl_1985732422.pdb > /var/tmp/scwrl_1985732422.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1985732422.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS3-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1035335658.pdb -s /var/tmp/to_scwrl_1035335658.seq -o /var/tmp/from_scwrl_1035335658.pdb > /var/tmp/scwrl_1035335658.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1035335658.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS4-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_983763430.pdb -s /var/tmp/to_scwrl_983763430.seq -o /var/tmp/from_scwrl_983763430.pdb > /var/tmp/scwrl_983763430.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_983763430.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation SP3_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1900036616.pdb -s /var/tmp/to_scwrl_1900036616.seq -o /var/tmp/from_scwrl_1900036616.pdb > /var/tmp/scwrl_1900036616.log sh: line 1: 20490 Killed scwrl3 -i /var/tmp/to_scwrl_1900036616.pdb -s /var/tmp/to_scwrl_1900036616.seq -o /var/tmp/from_scwrl_1900036616.pdb >/var/tmp/scwrl_1900036616.log Error: Couldn't open file /var/tmp/from_scwrl_1900036616.pdb or /var/tmp/from_scwrl_1900036616.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1900036616_b.pdb or decoys//var/tmp/from_scwrl_1900036616_b.pdb.gz for input Trying /var/tmp/from_scwrl_1900036616_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1900036616_b.pdb or /var/tmp/from_scwrl_1900036616_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1900036616_a.pdb or decoys//var/tmp/from_scwrl_1900036616_a.pdb.gz for input Trying /var/tmp/from_scwrl_1900036616_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1900036616_a.pdb or /var/tmp/from_scwrl_1900036616_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1900036616.pdb or /var/tmp/from_scwrl_1900036616_b.pdb or /var/tmp/from_scwrl_1900036616_a.pdb Error: no new SCWRL conformation added # naming current conformation SP3_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS2.pdb.gz looking for model 1 # Found a chain break before 333 # copying to AlignedFragments data structure # naming current conformation SP3_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_24671941.pdb -s /var/tmp/to_scwrl_24671941.seq -o /var/tmp/from_scwrl_24671941.pdb > /var/tmp/scwrl_24671941.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_24671941.pdb # conformation set from SCWRL output # naming current conformation SP3_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS3.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation SP3_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1404295507.pdb -s /var/tmp/to_scwrl_1404295507.seq -o /var/tmp/from_scwrl_1404295507.pdb > /var/tmp/scwrl_1404295507.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1404295507.pdb # conformation set from SCWRL output # naming current conformation SP3_TS3-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS4.pdb.gz looking for model 1 # Found a chain break before 354 # copying to AlignedFragments data structure # naming current conformation SP3_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1764160141.pdb -s /var/tmp/to_scwrl_1764160141.seq -o /var/tmp/from_scwrl_1764160141.pdb > /var/tmp/scwrl_1764160141.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1764160141.pdb # conformation set from SCWRL output # naming current conformation SP3_TS4-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS5.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation SP3_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1126189589.pdb -s /var/tmp/to_scwrl_1126189589.seq -o /var/tmp/from_scwrl_1126189589.pdb > /var/tmp/scwrl_1126189589.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1126189589.pdb # conformation set from SCWRL output # naming current conformation SP3_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS1.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation SP4_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_411884467.pdb -s /var/tmp/to_scwrl_411884467.seq -o /var/tmp/from_scwrl_411884467.pdb > /var/tmp/scwrl_411884467.log sh: line 1: 20572 Killed scwrl3 -i /var/tmp/to_scwrl_411884467.pdb -s /var/tmp/to_scwrl_411884467.seq -o /var/tmp/from_scwrl_411884467.pdb >/var/tmp/scwrl_411884467.log Error: Couldn't open file /var/tmp/from_scwrl_411884467.pdb or /var/tmp/from_scwrl_411884467.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_411884467_b.pdb or decoys//var/tmp/from_scwrl_411884467_b.pdb.gz for input Trying /var/tmp/from_scwrl_411884467_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_411884467_b.pdb or /var/tmp/from_scwrl_411884467_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_411884467_a.pdb or decoys//var/tmp/from_scwrl_411884467_a.pdb.gz for input Trying /var/tmp/from_scwrl_411884467_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_411884467_a.pdb or /var/tmp/from_scwrl_411884467_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_411884467.pdb or /var/tmp/from_scwrl_411884467_b.pdb or /var/tmp/from_scwrl_411884467_a.pdb Error: no new SCWRL conformation added # naming current conformation SP4_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS2.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation SP4_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_824431756.pdb -s /var/tmp/to_scwrl_824431756.seq -o /var/tmp/from_scwrl_824431756.pdb > /var/tmp/scwrl_824431756.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_824431756.pdb # conformation set from SCWRL output # naming current conformation SP4_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS3.pdb.gz looking for model 1 # Found a chain break before 329 # copying to AlignedFragments data structure # naming current conformation SP4_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1741753447.pdb -s /var/tmp/to_scwrl_1741753447.seq -o /var/tmp/from_scwrl_1741753447.pdb > /var/tmp/scwrl_1741753447.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1741753447.pdb # conformation set from SCWRL output # naming current conformation SP4_TS3-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS4.pdb.gz looking for model 1 # Found a chain break before 369 # copying to AlignedFragments data structure # naming current conformation SP4_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1984049934.pdb -s /var/tmp/to_scwrl_1984049934.seq -o /var/tmp/from_scwrl_1984049934.pdb > /var/tmp/scwrl_1984049934.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1984049934.pdb # conformation set from SCWRL output # naming current conformation SP4_TS4-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS5.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation SP4_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_862607288.pdb -s /var/tmp/to_scwrl_862607288.seq -o /var/tmp/from_scwrl_862607288.pdb > /var/tmp/scwrl_862607288.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_862607288.pdb # conformation set from SCWRL output # naming current conformation SP4_TS5-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS1.pdb.gz looking for model 1 # Found a chain break before 337 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1902170435.pdb -s /var/tmp/to_scwrl_1902170435.seq -o /var/tmp/from_scwrl_1902170435.pdb > /var/tmp/scwrl_1902170435.log sh: line 1: 20833 Killed scwrl3 -i /var/tmp/to_scwrl_1902170435.pdb -s /var/tmp/to_scwrl_1902170435.seq -o /var/tmp/from_scwrl_1902170435.pdb >/var/tmp/scwrl_1902170435.log Error: Couldn't open file /var/tmp/from_scwrl_1902170435.pdb or /var/tmp/from_scwrl_1902170435.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1902170435_b.pdb or decoys//var/tmp/from_scwrl_1902170435_b.pdb.gz for input Trying /var/tmp/from_scwrl_1902170435_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1902170435_b.pdb or /var/tmp/from_scwrl_1902170435_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1902170435_a.pdb or decoys//var/tmp/from_scwrl_1902170435_a.pdb.gz for input Trying /var/tmp/from_scwrl_1902170435_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1902170435_a.pdb or /var/tmp/from_scwrl_1902170435_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1902170435.pdb or /var/tmp/from_scwrl_1902170435_b.pdb or /var/tmp/from_scwrl_1902170435_a.pdb Error: no new SCWRL conformation added # naming current conformation SPARKS2_TS1-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS2.pdb.gz looking for model 1 # Found a chain break before 367 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1628748998.pdb -s /var/tmp/to_scwrl_1628748998.seq -o /var/tmp/from_scwrl_1628748998.pdb > /var/tmp/scwrl_1628748998.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1628748998.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS2-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS3.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1660833635.pdb -s /var/tmp/to_scwrl_1660833635.seq -o /var/tmp/from_scwrl_1660833635.pdb > /var/tmp/scwrl_1660833635.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1660833635.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS3-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS4.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_763106442.pdb -s /var/tmp/to_scwrl_763106442.seq -o /var/tmp/from_scwrl_763106442.pdb > /var/tmp/scwrl_763106442.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_763106442.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS4-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1950422196.pdb -s /var/tmp/to_scwrl_1950422196.seq -o /var/tmp/from_scwrl_1950422196.pdb > /var/tmp/scwrl_1950422196.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1950422196.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS5-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1342337609.pdb -s /var/tmp/to_scwrl_1342337609.seq -o /var/tmp/from_scwrl_1342337609.pdb > /var/tmp/scwrl_1342337609.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1342337609.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_518484148.pdb -s /var/tmp/to_scwrl_518484148.seq -o /var/tmp/from_scwrl_518484148.pdb > /var/tmp/scwrl_518484148.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_518484148.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS2-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2138994990.pdb -s /var/tmp/to_scwrl_2138994990.seq -o /var/tmp/from_scwrl_2138994990.pdb > /var/tmp/scwrl_2138994990.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2138994990.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS3-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1992126196.pdb -s /var/tmp/to_scwrl_1992126196.seq -o /var/tmp/from_scwrl_1992126196.pdb > /var/tmp/scwrl_1992126196.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1992126196.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS4-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_expm_TS1.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)S50.CA and (T0301)H57.CA only 0.000 apart, marking (T0301)H57.CA as missing WARNING: atoms too close: (T0301)P51.CA and (T0301)I58.CA only 0.000 apart, marking (T0301)I58.CA as missing WARNING: atoms too close: (T0301)Y88.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)I93.CA as missing WARNING: atoms too close: (T0301)G89.CA and (T0301)D94.CA only 0.000 apart, marking (T0301)D94.CA as missing WARNING: atoms too close: (T0301)V98.CA and (T0301)S101.CA only 0.000 apart, marking (T0301)S101.CA as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)F169.CA and (T0301)V175.CA only 0.000 apart, marking (T0301)V175.CA as missing WARNING: atoms too close: (T0301)P170.CA and (T0301)L176.CA only 0.000 apart, marking (T0301)L176.CA as missing WARNING: atoms too close: (T0301)A171.CA and (T0301)E177.CA only 0.000 apart, marking (T0301)E177.CA as missing WARNING: atoms too close: (T0301)S182.CA and (T0301)P193.CA only 0.000 apart, marking (T0301)P193.CA as missing WARNING: atoms too close: (T0301)D183.CA and (T0301)T194.CA only 0.000 apart, marking (T0301)T194.CA as missing WARNING: atoms too close: (T0301)D184.CA and (T0301)G195.CA only 0.000 apart, marking (T0301)D184.CA as missing WARNING: atoms too close: (T0301)E227.CA and (T0301)R231.CA only 0.000 apart, marking (T0301)R231.CA as missing WARNING: atoms too close: (T0301)I228.CA and (T0301)G232.CA only 0.000 apart, marking (T0301)I228.CA as missing WARNING: atoms too close: (T0301)T233.CA and (T0301)N240.CA only 0.000 apart, marking (T0301)N240.CA as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.N only 0.000 apart, marking (T0301)E234.CA as missing WARNING: atoms too close: (T0301)G241.N and (T0301)G241.CA only 0.000 apart, marking (T0301)G241.CA as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.CA only 0.000 apart, marking (T0301)G241.CA as missing WARNING: atoms too close: (T0301)G241.CA and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)G241.N and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)N240.CA and (T0301)D242.CA only 0.000 apart, marking (T0301)D242.CA as missing WARNING: atoms too close: (T0301)T233.CA and (T0301)D242.CA only 0.000 apart, marking (T0301)D242.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_expm_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1862563647.pdb -s /var/tmp/to_scwrl_1862563647.seq -o /var/tmp/from_scwrl_1862563647.pdb > /var/tmp/scwrl_1862563647.log Error: Couldn't open file /var/tmp/from_scwrl_1862563647.pdb or /var/tmp/from_scwrl_1862563647.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1862563647_b.pdb or decoys//var/tmp/from_scwrl_1862563647_b.pdb.gz for input Trying /var/tmp/from_scwrl_1862563647_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1862563647_b.pdb or /var/tmp/from_scwrl_1862563647_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1862563647_a.pdb or decoys//var/tmp/from_scwrl_1862563647_a.pdb.gz for input Trying /var/tmp/from_scwrl_1862563647_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1862563647_a.pdb or /var/tmp/from_scwrl_1862563647_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1862563647.pdb or /var/tmp/from_scwrl_1862563647_b.pdb or /var/tmp/from_scwrl_1862563647_a.pdb Error: no new SCWRL conformation added # naming current conformation UNI-EID_expm_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_967826976.pdb -s /var/tmp/to_scwrl_967826976.seq -o /var/tmp/from_scwrl_967826976.pdb > /var/tmp/scwrl_967826976.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_967826976.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2136753662.pdb -s /var/tmp/to_scwrl_2136753662.seq -o /var/tmp/from_scwrl_2136753662.pdb > /var/tmp/scwrl_2136753662.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2136753662.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL2-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1791952264.pdb -s /var/tmp/to_scwrl_1791952264.seq -o /var/tmp/from_scwrl_1791952264.pdb > /var/tmp/scwrl_1791952264.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1791952264.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL3-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_540371537.pdb -s /var/tmp/to_scwrl_540371537.seq -o /var/tmp/from_scwrl_540371537.pdb > /var/tmp/scwrl_540371537.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_540371537.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL4-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS1.pdb.gz looking for model 1 # Found a chain break before 381 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1618054745.pdb -s /var/tmp/to_scwrl_1618054745.seq -o /var/tmp/from_scwrl_1618054745.pdb > /var/tmp/scwrl_1618054745.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1618054745.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1681694914.pdb -s /var/tmp/to_scwrl_1681694914.seq -o /var/tmp/from_scwrl_1681694914.pdb > /var/tmp/scwrl_1681694914.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1681694914.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS3.pdb.gz looking for model 1 # Found a chain break before 366 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2019398975.pdb -s /var/tmp/to_scwrl_2019398975.seq -o /var/tmp/from_scwrl_2019398975.pdb > /var/tmp/scwrl_2019398975.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2019398975.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS4.pdb.gz looking for model 1 # Found a chain break before 366 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1124804834.pdb -s /var/tmp/to_scwrl_1124804834.seq -o /var/tmp/from_scwrl_1124804834.pdb > /var/tmp/scwrl_1124804834.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1124804834.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS5.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1519943689.pdb -s /var/tmp/to_scwrl_1519943689.seq -o /var/tmp/from_scwrl_1519943689.pdb > /var/tmp/scwrl_1519943689.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1519943689.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS5-scwrl # ReadConformPDB reading from PDB file servers/beautshot_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation beautshot_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_907250987.pdb -s /var/tmp/to_scwrl_907250987.seq -o /var/tmp/from_scwrl_907250987.pdb > /var/tmp/scwrl_907250987.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_907250987.pdb # conformation set from SCWRL output # naming current conformation beautshot_TS1-scwrl # ReadConformPDB reading from PDB file servers/beautshotbase_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation beautshotbase_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2108568264.pdb -s /var/tmp/to_scwrl_2108568264.seq -o /var/tmp/from_scwrl_2108568264.pdb > /var/tmp/scwrl_2108568264.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2108568264.pdb # conformation set from SCWRL output # naming current conformation beautshotbase_TS1-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1272496658.pdb -s /var/tmp/to_scwrl_1272496658.seq -o /var/tmp/from_scwrl_1272496658.pdb > /var/tmp/scwrl_1272496658.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1272496658.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL1-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_931922928.pdb -s /var/tmp/to_scwrl_931922928.seq -o /var/tmp/from_scwrl_931922928.pdb > /var/tmp/scwrl_931922928.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_931922928.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL2-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1365380124.pdb -s /var/tmp/to_scwrl_1365380124.seq -o /var/tmp/from_scwrl_1365380124.pdb > /var/tmp/scwrl_1365380124.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1365380124.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL3-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_889173153.pdb -s /var/tmp/to_scwrl_889173153.seq -o /var/tmp/from_scwrl_889173153.pdb > /var/tmp/scwrl_889173153.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_889173153.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL4-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2058112517.pdb -s /var/tmp/to_scwrl_2058112517.seq -o /var/tmp/from_scwrl_2058112517.pdb > /var/tmp/scwrl_2058112517.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2058112517.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL5-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1777264591.pdb -s /var/tmp/to_scwrl_1777264591.seq -o /var/tmp/from_scwrl_1777264591.pdb > /var/tmp/scwrl_1777264591.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1777264591.pdb # conformation set from SCWRL output # naming current conformation gtg_AL1-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1713604908.pdb -s /var/tmp/to_scwrl_1713604908.seq -o /var/tmp/from_scwrl_1713604908.pdb > /var/tmp/scwrl_1713604908.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1713604908.pdb # conformation set from SCWRL output # naming current conformation gtg_AL2-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1652382317.pdb -s /var/tmp/to_scwrl_1652382317.seq -o /var/tmp/from_scwrl_1652382317.pdb > /var/tmp/scwrl_1652382317.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1652382317.pdb # conformation set from SCWRL output # naming current conformation gtg_AL3-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1613830879.pdb -s /var/tmp/to_scwrl_1613830879.seq -o /var/tmp/from_scwrl_1613830879.pdb > /var/tmp/scwrl_1613830879.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1613830879.pdb # conformation set from SCWRL output # naming current conformation gtg_AL4-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_428728549.pdb -s /var/tmp/to_scwrl_428728549.seq -o /var/tmp/from_scwrl_428728549.pdb > /var/tmp/scwrl_428728549.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_428728549.pdb # conformation set from SCWRL output # naming current conformation gtg_AL5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1407069105.pdb -s /var/tmp/to_scwrl_1407069105.seq -o /var/tmp/from_scwrl_1407069105.pdb > /var/tmp/scwrl_1407069105.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1407069105.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS2.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1095096230.pdb -s /var/tmp/to_scwrl_1095096230.seq -o /var/tmp/from_scwrl_1095096230.pdb > /var/tmp/scwrl_1095096230.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1095096230.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS3.pdb.gz looking for model 1 # Found a chain break before 334 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2089562184.pdb -s /var/tmp/to_scwrl_2089562184.seq -o /var/tmp/from_scwrl_2089562184.pdb > /var/tmp/scwrl_2089562184.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2089562184.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS4.pdb.gz looking for model 1 # Found a chain break before 353 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_22691900.pdb -s /var/tmp/to_scwrl_22691900.seq -o /var/tmp/from_scwrl_22691900.pdb > /var/tmp/scwrl_22691900.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_22691900.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS5.pdb.gz looking for model 1 # Found a chain break before 323 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_898034780.pdb -s /var/tmp/to_scwrl_898034780.seq -o /var/tmp/from_scwrl_898034780.pdb > /var/tmp/scwrl_898034780.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_898034780.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS1.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)Y230.O and (T0301)R231.N only 0.000 apart, marking (T0301)R231.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1284416147.pdb -s /var/tmp/to_scwrl_1284416147.seq -o /var/tmp/from_scwrl_1284416147.pdb > /var/tmp/scwrl_1284416147.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1284416147.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS2.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)V203.O and (T0301)P204.N only 0.000 apart, marking (T0301)P204.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_541176048.pdb -s /var/tmp/to_scwrl_541176048.seq -o /var/tmp/from_scwrl_541176048.pdb > /var/tmp/scwrl_541176048.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_541176048.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS3.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_889546123.pdb -s /var/tmp/to_scwrl_889546123.seq -o /var/tmp/from_scwrl_889546123.pdb > /var/tmp/scwrl_889546123.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_889546123.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS4.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)R305.O and (T0301)A306.N only 0.000 apart, marking (T0301)A306.N as missing WARNING: atoms too close: (T0301)H351.O and (T0301)P352.N only 0.000 apart, marking (T0301)P352.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1129058696.pdb -s /var/tmp/to_scwrl_1129058696.seq -o /var/tmp/from_scwrl_1129058696.pdb > /var/tmp/scwrl_1129058696.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1129058696.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS5.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)I7.O and (T0301)R8.N only 0.000 apart, marking (T0301)R8.N as missing WARNING: atoms too close: (T0301)I9.O and (T0301)P10.N only 0.000 apart, marking (T0301)P10.N as missing WARNING: atoms too close: (T0301)E27.O and (T0301)D28.N only 0.000 apart, marking (T0301)D28.N as missing WARNING: atoms too close: (T0301)P30.O and (T0301)E31.N only 0.000 apart, marking (T0301)E31.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_256256049.pdb -s /var/tmp/to_scwrl_256256049.seq -o /var/tmp/from_scwrl_256256049.pdb > /var/tmp/scwrl_256256049.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_256256049.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1857373099.pdb -s /var/tmp/to_scwrl_1857373099.seq -o /var/tmp/from_scwrl_1857373099.pdb > /var/tmp/scwrl_1857373099.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1857373099.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1118328711.pdb -s /var/tmp/to_scwrl_1118328711.seq -o /var/tmp/from_scwrl_1118328711.pdb > /var/tmp/scwrl_1118328711.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1118328711.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2048208313.pdb -s /var/tmp/to_scwrl_2048208313.seq -o /var/tmp/from_scwrl_2048208313.pdb > /var/tmp/scwrl_2048208313.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2048208313.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_250260989.pdb -s /var/tmp/to_scwrl_250260989.seq -o /var/tmp/from_scwrl_250260989.pdb > /var/tmp/scwrl_250260989.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_250260989.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_588899810.pdb -s /var/tmp/to_scwrl_588899810.seq -o /var/tmp/from_scwrl_588899810.pdb > /var/tmp/scwrl_588899810.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_588899810.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS5-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1582419581.pdb -s /var/tmp/to_scwrl_1582419581.seq -o /var/tmp/from_scwrl_1582419581.pdb > /var/tmp/scwrl_1582419581.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1582419581.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS1-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_122176318.pdb -s /var/tmp/to_scwrl_122176318.seq -o /var/tmp/from_scwrl_122176318.pdb > /var/tmp/scwrl_122176318.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_122176318.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS2-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS3.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1713704644.pdb -s /var/tmp/to_scwrl_1713704644.seq -o /var/tmp/from_scwrl_1713704644.pdb > /var/tmp/scwrl_1713704644.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1713704644.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS3-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS4.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_954879624.pdb -s /var/tmp/to_scwrl_954879624.seq -o /var/tmp/from_scwrl_954879624.pdb > /var/tmp/scwrl_954879624.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_954879624.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS4-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS5.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1029427305.pdb -s /var/tmp/to_scwrl_1029427305.seq -o /var/tmp/from_scwrl_1029427305.pdb > /var/tmp/scwrl_1029427305.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1029427305.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS5-scwrl # ReadConformPDB reading from PDB file servers/mGen-3D_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation mGen-3D_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1674789261.pdb -s /var/tmp/to_scwrl_1674789261.seq -o /var/tmp/from_scwrl_1674789261.pdb > /var/tmp/scwrl_1674789261.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1674789261.pdb # conformation set from SCWRL output # naming current conformation mGen-3D_TS1-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_79892636.pdb -s /var/tmp/to_scwrl_79892636.seq -o /var/tmp/from_scwrl_79892636.pdb > /var/tmp/scwrl_79892636.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_79892636.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS1-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS2.pdb.gz looking for model 1 WARNING: atom 1 has residue number 5 < previous residue 395 in servers/nFOLD_TS2.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1961350232.pdb -s /var/tmp/to_scwrl_1961350232.seq -o /var/tmp/from_scwrl_1961350232.pdb > /var/tmp/scwrl_1961350232.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1961350232.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS2-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_892685740.pdb -s /var/tmp/to_scwrl_892685740.seq -o /var/tmp/from_scwrl_892685740.pdb > /var/tmp/scwrl_892685740.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_892685740.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS3-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_969065789.pdb -s /var/tmp/to_scwrl_969065789.seq -o /var/tmp/from_scwrl_969065789.pdb > /var/tmp/scwrl_969065789.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_969065789.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS4-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1871979103.pdb -s /var/tmp/to_scwrl_1871979103.seq -o /var/tmp/from_scwrl_1871979103.pdb > /var/tmp/scwrl_1871979103.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1871979103.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS5-scwrl # ReadConformPDB reading from PDB file servers/panther2_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation panther2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_522466684.pdb -s /var/tmp/to_scwrl_522466684.seq -o /var/tmp/from_scwrl_522466684.pdb > /var/tmp/scwrl_522466684.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_522466684.pdb # conformation set from SCWRL output # naming current conformation panther2_TS1-scwrl # ReadConformPDB reading from PDB file servers/shub_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation shub_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_535187051.pdb -s /var/tmp/to_scwrl_535187051.seq -o /var/tmp/from_scwrl_535187051.pdb > /var/tmp/scwrl_535187051.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_535187051.pdb # conformation set from SCWRL output # naming current conformation shub_TS1-scwrl # command:CPU_time= 103.579 sec, elapsed time= 3169.7 sec) # command:# Prefix for output files set to decoys/ # command:# Will now start reporting costs to decoys/evaluate_1.rdb # command:# CostConform Warning: Couldn't open file decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot or decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot.gz for input Trying /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot # Reading spots from /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot shub_TS1-scwrl costs 0 real_cost = 217.975 shub_TS1 costs 0 real_cost = 214.173 panther2_TS1-scwrl costs 0 real_cost = 710.144 panther2_TS1 costs 0 real_cost = 709.981 nFOLD_TS5-scwrl costs 0 real_cost = 374.78 nFOLD_TS5 costs 0 real_cost = 487.734 nFOLD_TS4-scwrl costs 0 real_cost = 415.045 nFOLD_TS4 costs 0 real_cost = 502.212 nFOLD_TS3-scwrl costs 0 real_cost = 452.91 nFOLD_TS3 costs 0 real_cost = 538.636 nFOLD_TS2-scwrl costs 0 real_cost = 545.837 nFOLD_TS2 costs 0 real_cost = 616.88 nFOLD_TS1-scwrl costs 0 real_cost = 258.904 nFOLD_TS1 costs 0 real_cost = 393.058 mGen-3D_TS1-scwrl costs 0 real_cost = 277.771 mGen-3D_TS1 costs 0 real_cost = 405.157 keasar-server_TS5-scwrl costs 0 real_cost = 248.874 keasar-server_TS5 costs 0 real_cost = 252.744 keasar-server_TS4-scwrl costs 0 real_cost = 225.499 keasar-server_TS4 costs 0 real_cost = 227.825 keasar-server_TS3-scwrl costs 0 real_cost = 214.125 keasar-server_TS3 costs 0 real_cost = 224.578 keasar-server_TS2-scwrl costs 0 real_cost = 179.693 keasar-server_TS2 costs 0 real_cost = 181.726 keasar-server_TS1-scwrl costs 0 real_cost = 145.663 keasar-server_TS1 costs 0 real_cost = 153.384 karypis.srv_TS5-scwrl costs 0 real_cost = 432.164 karypis.srv_TS5 costs 0 real_cost = 428.226 karypis.srv_TS4-scwrl costs 0 real_cost = 384.125 karypis.srv_TS4 costs 0 real_cost = 381.925 karypis.srv_TS3-scwrl costs 0 real_cost = 431.235 karypis.srv_TS3 costs 0 real_cost = 427.051 karypis.srv_TS2-scwrl costs 0 real_cost = 354.191 karypis.srv_TS2 costs 0 real_cost = 353.098 karypis.srv_TS1-scwrl costs 0 real_cost = 181.24 karypis.srv_TS1 costs 0 real_cost = 176.631 karypis.srv.4_TS5-scwrl costs 0 real_cost = 420.46 karypis.srv.4_TS5 costs 0 real_cost = 420.409 karypis.srv.4_TS4-scwrl costs 0 real_cost = 383.929 karypis.srv.4_TS4 costs 0 real_cost = 385.509 karypis.srv.4_TS3-scwrl costs 0 real_cost = 408.543 karypis.srv.4_TS3 costs 0 real_cost = 408.551 karypis.srv.4_TS2-scwrl costs 0 real_cost = 388.68 karypis.srv.4_TS2 costs 0 real_cost = 388.68 karypis.srv.4_TS1-scwrl costs 0 real_cost = 399.475 karypis.srv.4_TS1 costs 0 real_cost = 399.609 karypis.srv.2_TS5-scwrl costs 0 real_cost = 356.481 karypis.srv.2_TS5 costs 0 real_cost = 356.481 karypis.srv.2_TS4-scwrl costs 0 real_cost = 356.101 karypis.srv.2_TS4 costs 0 real_cost = 356.101 karypis.srv.2_TS3-scwrl costs 0 real_cost = 290.98 karypis.srv.2_TS3 costs 0 real_cost = 290.395 karypis.srv.2_TS2-scwrl costs 0 real_cost = 430.96 karypis.srv.2_TS2 costs 0 real_cost = 430.96 karypis.srv.2_TS1-scwrl costs 0 real_cost = 263.44 karypis.srv.2_TS1 costs 0 real_cost = 263.433 gtg_AL5-scwrl costs 0 real_cost = 748.743 gtg_AL5 costs 0 real_cost = 760.539 gtg_AL4-scwrl costs 0 real_cost = 736.842 gtg_AL4 costs 0 real_cost = 769.748 gtg_AL3-scwrl costs 0 real_cost = 738.924 gtg_AL3 costs 0 real_cost = 748.673 gtg_AL2-scwrl costs 0 real_cost = 734.125 gtg_AL2 costs 0 real_cost = 765.307 gtg_AL1-scwrl costs 0 real_cost = 718.222 gtg_AL1 costs 0 real_cost = 735.893 forecast-s_AL5-scwrl costs 0 real_cost = 714.63 forecast-s_AL5 costs 0 real_cost = 799.061 forecast-s_AL4-scwrl costs 0 real_cost = 665.032 forecast-s_AL4 costs 0 real_cost = 761.148 forecast-s_AL3-scwrl costs 0 real_cost = 875.004 forecast-s_AL3 costs 0 real_cost = 898.166 forecast-s_AL2-scwrl costs 0 real_cost = 782.249 forecast-s_AL2 costs 0 real_cost = 839.782 forecast-s_AL1-scwrl costs 0 real_cost = 782.758 forecast-s_AL1 costs 0 real_cost = 849.395 beautshotbase_TS1-scwrl costs 0 real_cost = 249.447 beautshotbase_TS1 costs 0 real_cost = 239.425 beautshot_TS1-scwrl costs 0 real_cost = 183.422 beautshot_TS1 costs 0 real_cost = 184.346 Zhang-Server_TS5-scwrl costs 0 real_cost = 163.163 Zhang-Server_TS5 costs 0 real_cost = 163.982 Zhang-Server_TS4-scwrl costs 0 real_cost = 121.784 Zhang-Server_TS4 costs 0 real_cost = 117.165 Zhang-Server_TS3-scwrl costs 0 real_cost = 108.965 Zhang-Server_TS3 costs 0 real_cost = 109.297 Zhang-Server_TS2-scwrl costs 0 real_cost = 148.11 Zhang-Server_TS2 costs 0 real_cost = 150.967 Zhang-Server_TS1-scwrl costs 0 real_cost = 130.1 Zhang-Server_TS1 costs 0 real_cost = 137.07 UNI-EID_sfst_AL4-scwrl costs 0 real_cost = 1161.47 UNI-EID_sfst_AL4 costs 0 real_cost = 1196.67 UNI-EID_sfst_AL3-scwrl costs 0 real_cost = 1099.87 UNI-EID_sfst_AL3 costs 0 real_cost = 1160.27 UNI-EID_sfst_AL2-scwrl costs 0 real_cost = 433.926 UNI-EID_sfst_AL2 costs 0 real_cost = 530.632 UNI-EID_sfst_AL1-scwrl costs 0 real_cost = 474.194 UNI-EID_sfst_AL1 costs 0 real_cost = 555.862 UNI-EID_expm_TS1-scwrl costs 0 real_cost = 336.066 UNI-EID_bnmx_TS4-scwrl costs 0 real_cost = 410.933 UNI-EID_bnmx_TS4 costs 0 real_cost = 520.688 UNI-EID_bnmx_TS3-scwrl costs 0 real_cost = 406.894 UNI-EID_bnmx_TS3 costs 0 real_cost = 524.359 UNI-EID_bnmx_TS2-scwrl costs 0 real_cost = 265.592 UNI-EID_bnmx_TS2 costs 0 real_cost = 406.186 UNI-EID_bnmx_TS1-scwrl costs 0 real_cost = 379.568 UNI-EID_bnmx_TS1 costs 0 real_cost = 486.993 SPARKS2_TS5-scwrl costs 0 real_cost = 163.831 SPARKS2_TS5 costs 0 real_cost = 160.875 SPARKS2_TS4-scwrl costs 0 real_cost = 226.783 SPARKS2_TS4 costs 0 real_cost = 225.701 SPARKS2_TS3-scwrl costs 0 real_cost = 145.607 SPARKS2_TS3 costs 0 real_cost = 141.033 SPARKS2_TS2-scwrl costs 0 real_cost = 174.276 SPARKS2_TS2 costs 0 real_cost = 170.468 SPARKS2_TS1-scwrl costs 0 real_cost = 168.218 SP4_TS5-scwrl costs 0 real_cost = 209.582 SP4_TS5 costs 0 real_cost = 206.549 SP4_TS4-scwrl costs 0 real_cost = 218.607 SP4_TS4 costs 0 real_cost = 215.269 SP4_TS3-scwrl costs 0 real_cost = 159.141 SP4_TS3 costs 0 real_cost = 161.956 SP4_TS2-scwrl costs 0 real_cost = 162.544 SP4_TS2 costs 0 real_cost = 165.014 SP4_TS1-scwrl costs 0 real_cost = 211.01 SP3_TS5-scwrl costs 0 real_cost = 249.36 SP3_TS5 costs 0 real_cost = 245.646 SP3_TS4-scwrl costs 0 real_cost = 223.644 SP3_TS4 costs 0 real_cost = 227.732 SP3_TS3-scwrl costs 0 real_cost = 240.088 SP3_TS3 costs 0 real_cost = 238.602 SP3_TS2-scwrl costs 0 real_cost = 207.261 SP3_TS2 costs 0 real_cost = 214.37 SP3_TS1-scwrl costs 0 real_cost = 162.326 SAM_T06_server_TS5-scwrl costs 0 real_cost = 325.386 SAM_T06_server_TS5 costs 0 real_cost = 271.726 SAM_T06_server_TS4-scwrl costs 0 real_cost = 514.596 SAM_T06_server_TS4 costs 0 real_cost = 453.091 SAM_T06_server_TS3-scwrl costs 0 real_cost = 542.056 SAM_T06_server_TS3 costs 0 real_cost = 476.707 SAM_T06_server_TS2-scwrl costs 0 real_cost = 384.578 SAM_T06_server_TS2 costs 0 real_cost = 297.314 SAM_T06_server_TS1-scwrl costs 0 real_cost = 138.566 SAM_T06_server_TS1 costs 0 real_cost = 138.152 SAM-T99_AL5-scwrl costs 0 real_cost = 617.133 SAM-T99_AL5 costs 0 real_cost = 710.961 SAM-T99_AL4-scwrl costs 0 real_cost = 1185.87 SAM-T99_AL4 costs 0 real_cost = 1216.27 SAM-T99_AL3-scwrl costs 0 real_cost = 1185.87 SAM-T99_AL3 costs 0 real_cost = 1216.27 SAM-T99_AL2-scwrl costs 0 real_cost = 1185.87 SAM-T99_AL2 costs 0 real_cost = 1216.27 SAM-T99_AL1-scwrl costs 0 real_cost = 1185.87 SAM-T99_AL1 costs 0 real_cost = 1216.27 SAM-T02_AL5-scwrl costs 0 real_cost = 413.19 SAM-T02_AL5 costs 0 real_cost = 523.584 SAM-T02_AL4-scwrl costs 0 real_cost = 431.444 SAM-T02_AL4 costs 0 real_cost = 567.056 SAM-T02_AL3-scwrl costs 0 real_cost = 445.9 SAM-T02_AL3 costs 0 real_cost = 562.915 SAM-T02_AL2-scwrl costs 0 real_cost = 461.028 SAM-T02_AL2 costs 0 real_cost = 590.069 SAM-T02_AL1-scwrl costs 0 real_cost = 437.721 SAM-T02_AL1 costs 0 real_cost = 575.695 ROBETTA_TS5-scwrl costs 0 real_cost = 193.053 ROBETTA_TS5 costs 0 real_cost = 194.493 ROBETTA_TS4-scwrl costs 0 real_cost = 190.729 ROBETTA_TS4 costs 0 real_cost = 195.332 ROBETTA_TS3-scwrl costs 0 real_cost = 205.189 ROBETTA_TS3 costs 0 real_cost = 209.869 ROBETTA_TS2-scwrl costs 0 real_cost = 109.302 ROBETTA_TS2 costs 0 real_cost = 116.669 ROBETTA_TS1-scwrl costs 0 real_cost = 120.324 ROBETTA_TS1 costs 0 real_cost = 121.406 RAPTOR_TS5-scwrl costs 0 real_cost = 102.915 RAPTOR_TS5 costs 0 real_cost = 110.702 RAPTOR_TS4-scwrl costs 0 real_cost = 88.9903 RAPTOR_TS4 costs 0 real_cost = 93.69 RAPTOR_TS3-scwrl costs 0 real_cost = 281.638 RAPTOR_TS3 costs 0 real_cost = 283.753 RAPTOR_TS2-scwrl costs 0 real_cost = 154.786 RAPTOR_TS2 costs 0 real_cost = 154.66 RAPTOR_TS1-scwrl costs 0 real_cost = 122.047 RAPTOR_TS1 costs 0 real_cost = 133.207 RAPTORESS_TS5-scwrl costs 0 real_cost = 142.969 RAPTORESS_TS5 costs 0 real_cost = 147.109 RAPTORESS_TS4-scwrl costs 0 real_cost = 185.993 RAPTORESS_TS4 costs 0 real_cost = 200.142 RAPTORESS_TS3-scwrl costs 0 real_cost = 173.77 RAPTORESS_TS3 costs 0 real_cost = 175.513 RAPTORESS_TS2-scwrl costs 0 real_cost = 109.178 RAPTORESS_TS2 costs 0 real_cost = 115.128 RAPTORESS_TS1-scwrl costs 0 real_cost = 140.301 RAPTORESS_TS1 costs 0 real_cost = 148.216 RAPTOR-ACE_TS5-scwrl costs 0 real_cost = 132.138 RAPTOR-ACE_TS5 costs 0 real_cost = 139.054 RAPTOR-ACE_TS4-scwrl costs 0 real_cost = 195.798 RAPTOR-ACE_TS4 costs 0 real_cost = 200.404 RAPTOR-ACE_TS3-scwrl costs 0 real_cost = 122.668 RAPTOR-ACE_TS3 costs 0 real_cost = 124.794 RAPTOR-ACE_TS2-scwrl costs 0 real_cost = 162.326 RAPTOR-ACE_TS1-scwrl costs 0 real_cost = 126.091 RAPTOR-ACE_TS1 costs 0 real_cost = 125.053 Pmodeller6_TS5-scwrl costs 0 real_cost = 280.077 Pmodeller6_TS5 costs 0 real_cost = 273.194 Pmodeller6_TS4-scwrl costs 0 real_cost = 168.301 Pmodeller6_TS4 costs 0 real_cost = 167.404 Pmodeller6_TS3-scwrl costs 0 real_cost = 163.936 Pmodeller6_TS3 costs 0 real_cost = 164.641 Pmodeller6_TS2-scwrl costs 0 real_cost = 144.259 Pmodeller6_TS2 costs 0 real_cost = 142.963 Pmodeller6_TS1-scwrl costs 0 real_cost = 260.707 Pmodeller6_TS1 costs 0 real_cost = 255.168 Phyre-2_TS5-scwrl costs 0 real_cost = 255.251 Phyre-2_TS5 costs 0 real_cost = 247.858 Phyre-2_TS4-scwrl costs 0 real_cost = 259.261 Phyre-2_TS4 costs 0 real_cost = 257.563 Phyre-2_TS3-scwrl costs 0 real_cost = 222.763 Phyre-2_TS3 costs 0 real_cost = 219.891 Phyre-2_TS2-scwrl costs 0 real_cost = 229.829 Phyre-2_TS2 costs 0 real_cost = 231.666 Phyre-2_TS1-scwrl costs 0 real_cost = 280.685 Phyre-2_TS1 costs 0 real_cost = 273.627 Phyre-1_TS1-scwrl costs 0 real_cost = 502.729 Phyre-1_TS1 costs 0 real_cost = 491.862 Pcons6_TS5-scwrl costs 0 real_cost = 241.701 Pcons6_TS5 costs 0 real_cost = 240.099 Pcons6_TS4-scwrl costs 0 real_cost = 163.936 Pcons6_TS4 costs 0 real_cost = 164.641 Pcons6_TS3-scwrl costs 0 real_cost = 194.719 Pcons6_TS3 costs 0 real_cost = 191.098 Pcons6_TS2-scwrl costs 0 real_cost = 168.301 Pcons6_TS2 costs 0 real_cost = 167.404 Pcons6_TS1-scwrl costs 0 real_cost = 144.259 Pcons6_TS1 costs 0 real_cost = 142.963 PROTINFO_TS5-scwrl costs 0 real_cost = 230.459 PROTINFO_TS5 costs 0 real_cost = 237.681 PROTINFO_TS4-scwrl costs 0 real_cost = 181.872 PROTINFO_TS4 costs 0 real_cost = 189.455 PROTINFO_TS3-scwrl costs 0 real_cost = 192.927 PROTINFO_TS3 costs 0 real_cost = 198.476 PROTINFO_TS2-scwrl costs 0 real_cost = 213.68 PROTINFO_TS2 costs 0 real_cost = 222.329 PROTINFO_TS1-scwrl costs 0 real_cost = 124.406 PROTINFO_TS1 costs 0 real_cost = 130.653 PROTINFO-AB_TS5-scwrl costs 0 real_cost = 239.146 PROTINFO-AB_TS5 costs 0 real_cost = 234.355 PROTINFO-AB_TS4-scwrl costs 0 real_cost = 244.527 PROTINFO-AB_TS4 costs 0 real_cost = 237.35 PROTINFO-AB_TS3-scwrl costs 0 real_cost = 239.955 PROTINFO-AB_TS3 costs 0 real_cost = 239.113 PROTINFO-AB_TS2-scwrl costs 0 real_cost = 230.459 PROTINFO-AB_TS2 costs 0 real_cost = 237.681 PROTINFO-AB_TS1-scwrl costs 0 real_cost = 259.941 PROTINFO-AB_TS1 costs 0 real_cost = 254.611 POMYSL_TS5-scwrl costs 0 real_cost = 533.858 POMYSL_TS5 costs 0 real_cost = 510.642 POMYSL_TS4-scwrl costs 0 real_cost = 451.315 POMYSL_TS4 costs 0 real_cost = 437.639 POMYSL_TS3-scwrl costs 0 real_cost = 835.102 POMYSL_TS2-scwrl costs 0 real_cost = 455.518 POMYSL_TS2 costs 0 real_cost = 445.739 POMYSL_TS1-scwrl costs 0 real_cost = 380.221 POMYSL_TS1 costs 0 real_cost = 384.133 NN_PUT_lab_TS1-scwrl costs 0 real_cost = 406.056 NN_PUT_lab_TS1 costs 0 real_cost = 404.714 MetaTasser_TS5-scwrl costs 0 real_cost = 140.358 MetaTasser_TS5 costs 0 real_cost = 124.894 MetaTasser_TS4-scwrl costs 0 real_cost = 113.581 MetaTasser_TS4 costs 0 real_cost = 111.935 MetaTasser_TS3-scwrl costs 0 real_cost = 123.129 MetaTasser_TS3 costs 0 real_cost = 130.31 MetaTasser_TS2-scwrl costs 0 real_cost = 135.868 MetaTasser_TS2 costs 0 real_cost = 137.934 MetaTasser_TS1-scwrl costs 0 real_cost = 138.862 MetaTasser_TS1 costs 0 real_cost = 134.114 Ma-OPUS-server_TS5-scwrl costs 0 real_cost = 204.254 Ma-OPUS-server_TS5 costs 0 real_cost = 214.066 Ma-OPUS-server_TS4-scwrl costs 0 real_cost = 376.588 Ma-OPUS-server_TS4 costs 0 real_cost = 375.16 Ma-OPUS-server_TS3-scwrl costs 0 real_cost = 174.136 Ma-OPUS-server_TS3 costs 0 real_cost = 173.063 Ma-OPUS-server_TS2-scwrl costs 0 real_cost = 153.194 Ma-OPUS-server_TS2 costs 0 real_cost = 153.173 Ma-OPUS-server_TS1-scwrl costs 0 real_cost = 167.389 Ma-OPUS-server_TS1 costs 0 real_cost = 178.621 LOOPP_TS5-scwrl costs 0 real_cost = 421.476 LOOPP_TS5 costs 0 real_cost = 419.444 LOOPP_TS4-scwrl costs 0 real_cost = 521.683 LOOPP_TS4 costs 0 real_cost = 521.113 LOOPP_TS3-scwrl costs 0 real_cost = 466.068 LOOPP_TS3 costs 0 real_cost = 473.09 LOOPP_TS2-scwrl costs 0 real_cost = 319.535 LOOPP_TS2 costs 0 real_cost = 317.784 LOOPP_TS1-scwrl costs 0 real_cost = 406.056 LOOPP_TS1 costs 0 real_cost = 404.714 Huber-Torda-Server_TS5-scwrl costs 0 real_cost = 712.158 Huber-Torda-Server_TS5 costs 0 real_cost = 733.94 Huber-Torda-Server_TS4-scwrl costs 0 real_cost = 617.356 Huber-Torda-Server_TS4 costs 0 real_cost = 691.093 Huber-Torda-Server_TS3-scwrl costs 0 real_cost = 748.694 Huber-Torda-Server_TS3 costs 0 real_cost = 753.971 Huber-Torda-Server_TS2-scwrl costs 0 real_cost = 750.833 Huber-Torda-Server_TS2 costs 0 real_cost = 816.459 Huber-Torda-Server_TS1-scwrl costs 0 real_cost = 700.79 Huber-Torda-Server_TS1 costs 0 real_cost = 753.484 HHpred3_TS1-scwrl costs 0 real_cost = 249.475 HHpred3_TS1 costs 0 real_cost = 246.132 HHpred2_TS1-scwrl costs 0 real_cost = 249.475 HHpred2_TS1 costs 0 real_cost = 246.132 HHpred1_TS1-scwrl costs 0 real_cost = 215.793 HHpred1_TS1 costs 0 real_cost = 213.073 GeneSilicoMetaServer_TS5-scwrl costs 0 real_cost = 293.048 GeneSilicoMetaServer_TS5 costs 0 real_cost = 296.945 GeneSilicoMetaServer_TS4-scwrl costs 0 real_cost = 224.626 GeneSilicoMetaServer_TS4 costs 0 real_cost = 215.199 GeneSilicoMetaServer_TS3-scwrl costs 0 real_cost = 222.171 GeneSilicoMetaServer_TS3 costs 0 real_cost = 215.711 GeneSilicoMetaServer_TS2-scwrl costs 0 real_cost = 160.725 GeneSilicoMetaServer_TS2 costs 0 real_cost = 166.439 GeneSilicoMetaServer_TS1-scwrl costs 0 real_cost = 196.221 GeneSilicoMetaServer_TS1 costs 0 real_cost = 197.114 FUNCTION_TS5-scwrl costs 0 real_cost = 127.254 FUNCTION_TS5 costs 0 real_cost = 133.792 FUNCTION_TS4-scwrl costs 0 real_cost = 146.825 FUNCTION_TS4 costs 0 real_cost = 154.248 FUNCTION_TS3-scwrl costs 0 real_cost = 160.334 FUNCTION_TS3 costs 0 real_cost = 168.141 FUNCTION_TS2-scwrl costs 0 real_cost = 135.465 FUNCTION_TS2 costs 0 real_cost = 131.9 FUNCTION_TS1-scwrl costs 0 real_cost = 169.035 FUNCTION_TS1 costs 0 real_cost = 171.818 FUGUE_AL5-scwrl costs 0 real_cost = 1151.47 FUGUE_AL5 costs 0 real_cost = 1203.47 FUGUE_AL4-scwrl costs 0 real_cost = 484.209 FUGUE_AL4 costs 0 real_cost = 711.179 FUGUE_AL3-scwrl costs 0 real_cost = 442.367 FUGUE_AL3 costs 0 real_cost = 623.675 FUGUE_AL2-scwrl costs 0 real_cost = 393.661 FUGUE_AL2 costs 0 real_cost = 556.562 FUGUE_AL1-scwrl costs 0 real_cost = 344.091 FUGUE_AL1 costs 0 real_cost = 492.65 FUGMOD_TS5-scwrl costs 0 real_cost = 1142.47 FUGMOD_TS5 costs 0 real_cost = 1139.47 FUGMOD_TS4-scwrl costs 0 real_cost = 412.431 FUGMOD_TS4 costs 0 real_cost = 406.567 FUGMOD_TS3-scwrl costs 0 real_cost = 300.299 FUGMOD_TS3 costs 0 real_cost = 295.206 FUGMOD_TS2-scwrl costs 0 real_cost = 229.85 FUGMOD_TS2 costs 0 real_cost = 230.53 FUGMOD_TS1-scwrl costs 0 real_cost = 174.837 FUGMOD_TS1 costs 0 real_cost = 177.014 FPSOLVER-SERVER_TS5-scwrl costs 0 real_cost = 333.129 FPSOLVER-SERVER_TS5 costs 0 real_cost = 340.488 FPSOLVER-SERVER_TS4-scwrl costs 0 real_cost = 352.252 FPSOLVER-SERVER_TS4 costs 0 real_cost = 353.406 FPSOLVER-SERVER_TS3-scwrl costs 0 real_cost = 338.967 FPSOLVER-SERVER_TS3 costs 0 real_cost = 346.22 FPSOLVER-SERVER_TS2-scwrl costs 0 real_cost = 346.28 FPSOLVER-SERVER_TS2 costs 0 real_cost = 353.244 FPSOLVER-SERVER_TS1-scwrl costs 0 real_cost = 349.517 FPSOLVER-SERVER_TS1 costs 0 real_cost = 347.978 FORTE2_AL5-scwrl costs 0 real_cost = 481.721 FORTE2_AL5 costs 0 real_cost = 682.395 FORTE2_AL4-scwrl costs 0 real_cost = 459.511 FORTE2_AL4 costs 0 real_cost = 686.94 FORTE2_AL3-scwrl costs 0 real_cost = 406.288 FORTE2_AL3 costs 0 real_cost = 565.104 FORTE2_AL2-scwrl costs 0 real_cost = 467.73 FORTE2_AL2 costs 0 real_cost = 663.382 FORTE2_AL1-scwrl costs 0 real_cost = 417.836 FORTE2_AL1 costs 0 real_cost = 676.294 FORTE1_AL5-scwrl costs 0 real_cost = 459.511 FORTE1_AL5 costs 0 real_cost = 686.94 FORTE1_AL4-scwrl costs 0 real_cost = 467.73 FORTE1_AL4 costs 0 real_cost = 663.382 FORTE1_AL3-scwrl costs 0 real_cost = 417.836 FORTE1_AL3 costs 0 real_cost = 676.294 FORTE1_AL2-scwrl costs 0 real_cost = 416.988 FORTE1_AL2 costs 0 real_cost = 647.635 FORTE1_AL1-scwrl costs 0 real_cost = 437.223 FORTE1_AL1 costs 0 real_cost = 592.893 FOLDpro_TS5-scwrl costs 0 real_cost = 384.778 FOLDpro_TS5 costs 0 real_cost = 384.713 FOLDpro_TS4-scwrl costs 0 real_cost = 256.453 FOLDpro_TS4 costs 0 real_cost = 254.307 FOLDpro_TS3-scwrl costs 0 real_cost = 327.768 FOLDpro_TS3 costs 0 real_cost = 332.015 FOLDpro_TS2-scwrl costs 0 real_cost = 237.839 FOLDpro_TS2 costs 0 real_cost = 235.2 FOLDpro_TS1-scwrl costs 0 real_cost = 221.501 FOLDpro_TS1 costs 0 real_cost = 224.239 FAMS_TS5-scwrl costs 0 real_cost = 152.594 FAMS_TS5 costs 0 real_cost = 158.605 FAMS_TS4-scwrl costs 0 real_cost = 127.254 FAMS_TS4 costs 0 real_cost = 133.792 FAMS_TS3-scwrl costs 0 real_cost = 135.465 FAMS_TS3 costs 0 real_cost = 131.9 FAMS_TS2-scwrl costs 0 real_cost = 192.708 FAMS_TS2 costs 0 real_cost = 188.148 FAMS_TS1-scwrl costs 0 real_cost = 207.87 FAMS_TS1 costs 0 real_cost = 208.808 FAMSD_TS5-scwrl costs 0 real_cost = 598.247 FAMSD_TS5 costs 0 real_cost = 597.135 FAMSD_TS4-scwrl costs 0 real_cost = 282.022 FAMSD_TS4 costs 0 real_cost = 280.09 FAMSD_TS3-scwrl costs 0 real_cost = 388.569 FAMSD_TS3 costs 0 real_cost = 395.043 FAMSD_TS2-scwrl costs 0 real_cost = 152.594 FAMSD_TS2 costs 0 real_cost = 158.605 FAMSD_TS1-scwrl costs 0 real_cost = 166.869 Distill_TS5-scwrl costs 0 real_cost = 752.083 Distill_TS4-scwrl costs 0 real_cost = 740.946 Distill_TS3-scwrl costs 0 real_cost = 748.881 Distill_TS2-scwrl costs 0 real_cost = 743.09 Distill_TS1-scwrl costs 0 real_cost = 771.808 CaspIta-FOX_TS5-scwrl costs 0 real_cost = 489.153 CaspIta-FOX_TS5 costs 0 real_cost = 476.994 CaspIta-FOX_TS4-scwrl costs 0 real_cost = 496.977 CaspIta-FOX_TS4 costs 0 real_cost = 485.663 CaspIta-FOX_TS3-scwrl costs 0 real_cost = 608.977 CaspIta-FOX_TS3 costs 0 real_cost = 590.974 CaspIta-FOX_TS2-scwrl costs 0 real_cost = 653.102 CaspIta-FOX_TS2 costs 0 real_cost = 650.629 CaspIta-FOX_TS1-scwrl costs 0 real_cost = 298.027 CaspIta-FOX_TS1 costs 0 real_cost = 288.701 CIRCLE_TS5-scwrl costs 0 real_cost = 279.646 CIRCLE_TS5 costs 0 real_cost = 281.613 CIRCLE_TS4-scwrl costs 0 real_cost = 180.315 CIRCLE_TS4 costs 0 real_cost = 184.234 CIRCLE_TS3-scwrl costs 0 real_cost = 152.594 CIRCLE_TS3 costs 0 real_cost = 158.605 CIRCLE_TS2-scwrl costs 0 real_cost = 192.708 CIRCLE_TS2 costs 0 real_cost = 188.148 CIRCLE_TS1-scwrl costs 0 real_cost = 166.869 Bilab-ENABLE_TS2-scwrl costs 0 real_cost = 199.279 Bilab-ENABLE_TS2 costs 0 real_cost = 199.485 Bilab-ENABLE_TS1-scwrl costs 0 real_cost = 168.458 Bilab-ENABLE_TS1 costs 0 real_cost = 169.018 BayesHH_TS1-scwrl costs 0 real_cost = 96.7075 BayesHH_TS1 costs 0 real_cost = 92.8552 ABIpro_TS5-scwrl costs 0 real_cost = 333.594 ABIpro_TS5 costs 0 real_cost = 333.594 ABIpro_TS4-scwrl costs 0 real_cost = 318.876 ABIpro_TS4 costs 0 real_cost = 318.876 ABIpro_TS3-scwrl costs 0 real_cost = 316.378 ABIpro_TS3 costs 0 real_cost = 316.378 ABIpro_TS2-scwrl costs 0 real_cost = 330.364 ABIpro_TS2 costs 0 real_cost = 330.368 ABIpro_TS1-scwrl costs 0 real_cost = 329.566 ABIpro_TS1 costs 0 real_cost = 329.566 3Dpro_TS5-scwrl costs 0 real_cost = 353.11 3Dpro_TS5 costs 0 real_cost = 353.12 3Dpro_TS4-scwrl costs 0 real_cost = 250.222 3Dpro_TS4 costs 0 real_cost = 246.714 3Dpro_TS3-scwrl costs 0 real_cost = 321.074 3Dpro_TS3 costs 0 real_cost = 318.316 3Dpro_TS2-scwrl costs 0 real_cost = 224.767 3Dpro_TS2 costs 0 real_cost = 224.271 3Dpro_TS1-scwrl costs 0 real_cost = 221.501 3Dpro_TS1 costs 0 real_cost = 224.239 3D-JIGSAW_TS5-scwrl costs 0 real_cost = 318.966 3D-JIGSAW_TS5 costs 0 real_cost = 319.039 3D-JIGSAW_TS4-scwrl costs 0 real_cost = 287.771 3D-JIGSAW_TS4 costs 0 real_cost = 291.79 3D-JIGSAW_TS3-scwrl costs 0 real_cost = 558.532 3D-JIGSAW_TS3 costs 0 real_cost = 539.954 3D-JIGSAW_TS2-scwrl costs 0 real_cost = 493.173 3D-JIGSAW_TS2 costs 0 real_cost = 490.846 3D-JIGSAW_TS1-scwrl costs 0 real_cost = 142.145 3D-JIGSAW_TS1 costs 0 real_cost = 144.395 3D-JIGSAW_RECOM_TS5-scwrl costs 0 real_cost = 439.486 3D-JIGSAW_RECOM_TS5 costs 0 real_cost = 435.302 3D-JIGSAW_RECOM_TS4-scwrl costs 0 real_cost = 448.977 3D-JIGSAW_RECOM_TS4 costs 0 real_cost = 444.872 3D-JIGSAW_RECOM_TS3-scwrl costs 0 real_cost = 142.124 3D-JIGSAW_RECOM_TS3 costs 0 real_cost = 135.568 3D-JIGSAW_RECOM_TS2-scwrl costs 0 real_cost = 439.431 3D-JIGSAW_RECOM_TS2 costs 0 real_cost = 434.797 3D-JIGSAW_RECOM_TS1-scwrl costs 0 real_cost = 449.375 3D-JIGSAW_RECOM_TS1 costs 0 real_cost = 445.191 3D-JIGSAW_POPULUS_TS5-scwrl costs 0 real_cost = 142.96 3D-JIGSAW_POPULUS_TS5 costs 0 real_cost = 137.078 3D-JIGSAW_POPULUS_TS4-scwrl costs 0 real_cost = 137.409 3D-JIGSAW_POPULUS_TS4 costs 0 real_cost = 130.699 3D-JIGSAW_POPULUS_TS3-scwrl costs 0 real_cost = 146.34 3D-JIGSAW_POPULUS_TS3 costs 0 real_cost = 140.59 3D-JIGSAW_POPULUS_TS2-scwrl costs 0 real_cost = 142.445 3D-JIGSAW_POPULUS_TS2 costs 0 real_cost = 135.585 3D-JIGSAW_POPULUS_TS1-scwrl costs 0 real_cost = 141.265 3D-JIGSAW_POPULUS_TS1 costs 0 real_cost = 135.094 salvageNewSheet.renum.pdb.gz costs 0 real_cost = 182.102 chimera2.pdb.gz costs 0 real_cost = 189.963 chimera1.pdb.gz costs 0 real_cost = 158.725 chimera-many.pdb.gz costs 0 real_cost = 186.558 cattedFile.renum.pdb.gz costs 0 real_cost = 196.061 T0301.try9-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 148.063 T0301.try9-opt2.pdb.gz costs 0 real_cost = 150.659 T0301.try9-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 150.354 T0301.try9-opt2.gromacs0.pdb.gz costs 0 real_cost = 151.286 T0301.try9-opt1.pdb.gz costs 0 real_cost = 148.133 T0301.try9-opt1-scwrl.pdb.gz costs 0 real_cost = 140.496 T0301.try8-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 195.67 T0301.try8-opt2.pdb.gz costs 0 real_cost = 197.582 T0301.try8-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 195.713 T0301.try8-opt2.gromacs0.pdb.gz costs 0 real_cost = 196.201 T0301.try8-opt1.pdb.gz costs 0 real_cost = 196.728 T0301.try8-opt1-scwrl.pdb.gz costs 0 real_cost = 196.41 T0301.try7-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 177.802 T0301.try7-opt2.pdb.gz costs 0 real_cost = 180.431 T0301.try7-opt2.gromacs0.pdb.gz costs 0 real_cost = 182.284 T0301.try7-opt1.pdb.gz costs 0 real_cost = 177.219 T0301.try7-opt1-scwrl.pdb.gz costs 0 real_cost = 171.057 T0301.try6-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 173.536 T0301.try6-opt2.pdb.gz costs 0 real_cost = 175.039 T0301.try6-opt2.gromacs0.pdb.gz costs 0 real_cost = 176.882 T0301.try6-opt1.pdb.gz costs 0 real_cost = 175.755 T0301.try6-opt1-scwrl.pdb.gz costs 0 real_cost = 169.532 T0301.try5-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 176.715 T0301.try5-opt2.pdb.gz costs 0 real_cost = 176.558 T0301.try5-opt2.gromacs0.pdb.gz costs 0 real_cost = 175.543 T0301.try5-opt1.pdb.gz costs 0 real_cost = 175.518 T0301.try5-opt1-scwrl.pdb.gz costs 0 real_cost = 170.552 T0301.try4-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 191.39 T0301.try4-opt2.pdb.gz costs 0 real_cost = 183.965 T0301.try4-opt2.gromacs0.pdb.gz costs 0 real_cost = 185.537 T0301.try4-opt1.pdb.gz costs 0 real_cost = 190.503 T0301.try4-opt1-scwrl.pdb.gz costs 0 real_cost = 190.219 T0301.try3-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 242.607 T0301.try3-opt2.pdb.gz costs 0 real_cost = 237.349 T0301.try3-opt2.gromacs0.pdb.gz costs 0 real_cost = 235.331 T0301.try3-opt1.pdb.gz costs 0 real_cost = 243.066 T0301.try3-opt1-scwrl.pdb.gz costs 0 real_cost = 241.919 T0301.try2-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 170.027 T0301.try2-opt2.pdb.gz costs 0 real_cost = 167.979 T0301.try2-opt2.gromacs0.pdb.gz costs 0 real_cost = 169.809 T0301.try2-opt1.pdb.gz costs 0 real_cost = 168.849 T0301.try2-opt1-scwrl.pdb.gz costs 0 real_cost = 165.632 T0301.try16-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 148.769 T0301.try16-opt2.pdb.gz costs 0 real_cost = 147.075 T0301.try16-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 147.901 T0301.try16-opt2.gromacs0.pdb.gz costs 0 real_cost = 147.114 T0301.try16-opt1.pdb.gz costs 0 real_cost = 161.864 T0301.try16-opt1-scwrl.pdb.gz costs 0 real_cost = 160.772 T0301.try15-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 178.012 T0301.try15-opt2.pdb.gz costs 0 real_cost = 176.911 T0301.try15-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 175.77 T0301.try15-opt2.gromacs0.pdb.gz costs 0 real_cost = 181.55 T0301.try15-opt1.pdb.gz costs 0 real_cost = 181.35 T0301.try15-opt1-scwrl.pdb.gz costs 0 real_cost = 183.125 T0301.try14-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 197.42 T0301.try14-opt2.pdb.gz costs 0 real_cost = 197.183 T0301.try14-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 198.338 T0301.try14-opt2.gromacs0.pdb.gz costs 0 real_cost = 197.245 T0301.try14-opt1.pdb.gz costs 0 real_cost = 196.802 T0301.try14-opt1-scwrl.pdb.gz costs 0 real_cost = 198.359 T0301.try13-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 213.264 T0301.try13-opt2.pdb.gz costs 0 real_cost = 211.24 T0301.try13-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 217.411 T0301.try13-opt2.gromacs0.pdb.gz costs 0 real_cost = 216.307 T0301.try13-opt1.pdb.gz costs 0 real_cost = 210.563 T0301.try13-opt1-scwrl.pdb.gz costs 0 real_cost = 205.3 T0301.try12-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 202.869 T0301.try12-opt2.pdb.gz costs 0 real_cost = 201.699 T0301.try12-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 200.627 T0301.try12-opt2.gromacs0.pdb.gz costs 0 real_cost = 202.858 T0301.try12-opt1.pdb.gz costs 0 real_cost = 200.443 T0301.try12-opt1-scwrl.pdb.gz costs 0 real_cost = 200.647 T0301.try11-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 200.385 T0301.try11-opt2.pdb.gz costs 0 real_cost = 200.888 T0301.try11-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 202.276 T0301.try11-opt2.gromacs0.pdb.gz costs 0 real_cost = 203.566 T0301.try11-opt1.pdb.gz costs 0 real_cost = 191.246 T0301.try11-opt1-scwrl.pdb.gz costs 0 real_cost = 191.43 T0301.try10-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 189.731 T0301.try10-opt2.pdb.gz costs 0 real_cost = 192.617 T0301.try10-opt1.pdb.gz costs 0 real_cost = 187.018 T0301.try10-opt1-scwrl.pdb.gz costs 0 real_cost = 185.992 T0301.try1-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 203.849 T0301.try1-opt2.pdb.gz costs 0 real_cost = 203.821 T0301.try1-opt2.gromacs0.pdb.gz costs 0 real_cost = 209.886 T0301.try1-opt1.pdb.gz costs 0 real_cost = 205.742 T0301.try1-opt1-scwrl.pdb.gz costs 0 real_cost = 205.358 ../model5.ts-submitted costs 0 real_cost = 552.816 ../model4.ts-submitted costs 0 real_cost = 476.052 ../model3.ts-submitted costs 0 real_cost = 150.34 ../model2.ts-submitted costs 0 real_cost = 195.863 ../model1.ts-submitted costs 0 real_cost = 180.166 align5 costs 0 real_cost = 443.298 align4 costs 0 real_cost = 273.959 align3 costs 0 real_cost = 279.861 align2 costs 0 real_cost = 370.721 align1 costs 0 real_cost = 398.101 T0301.try1-opt2.pdb costs 0 real_cost = 203.689 model5-scwrl costs 0 real_cost = 555.35 model5.ts-submitted costs 0 real_cost = 552.816 model4-scwrl costs 0 real_cost = 476.968 model4.ts-submitted costs 0 real_cost = 476.052 model3-scwrl costs 0 real_cost = 145.812 model3.ts-submitted costs 0 real_cost = 150.34 model2-scwrl costs 0 real_cost = 196.478 model2.ts-submitted costs 0 real_cost = 195.863 model1-scwrl costs 0 real_cost = 172.886 model1.ts-submitted costs 0 real_cost = 180.166 T0301_1.real.pdb costs 0 real_cost = -609.4 # command:CPU_time= 930.411 sec, elapsed time= 3997.33 sec) # command:rm -f sort.tmp /projects/compbio/bin/sorttbl real_cost < decoys/evaluate_1.rdb > sort.tmp mv -f sort.tmp decoys/evaluate_1.rdb mv -f decoys/evaluate_1.pretty decoys/evaluate_1.pretty.old mv: cannot stat `decoys/evaluate_1.pretty': No such file or directory make: [decoys/evaluate_1.pretty] Error 1 (ignored) /projects/compbio/experiments/protein-predict/casp7/scripts/prettyscore -terse -targpfx -decpoint < decoys/evaluate_1.rdb > decoys/evaluate_1.pretty make: *** No rule to make target `decoys/evaluate._2.rdb'. rm -f decoys/evaluate_2.rdb sed -e s/XXX0000/T0301/ -e s/START_COL/1/ \ -e s/REAL_PDB/2h9fA/ \ -e s/_domain/_2/ \ -e s/read-pdb/read-pdb+servers/ \ -e 's/ReadConformPDBids/# ReadConformPDBids/' \ -e 's/# ReadConformPDB /ReadConformPDB /' \ -e 's/include COSTFCN.costfcn//' \ -e s/.COSTFCN// \ < /projects/compbio/experiments/protein-predict/casp7/starter-directory/evaluate.under \ | nice -2 /projects/compbio/programs/undertaker/undertaker # command:# Seed set to 1175253572 # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/atoms-inputs/ # command:# reading monomeric-50pc.atoms # trans (non-proline) backbone unit: # CA= -2.2088 1.0126 -0.0031 # O= -0.1499 2.2440 0.0017 # C= -0.6889 1.1368 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4581 0.0000 0.0000 # cis backbone unit: # CA= -0.1462 2.4515 0.0018 # O= -2.0272 0.9713 0.0022 # C= -0.8006 1.0755 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4659 0.0000 0.0000 # trans backbone unit before proline: # CA= -2.2099 1.0634 -0.0014 # O= -0.1233 2.2459 0.0075 # C= -0.6871 1.1518 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4660 0.0000 0.0000 # After reading monomeric-50pc.atoms have 448 chains in training database # Count of chains,residues,atoms: 448,112605,876684 # 109826 residues have no bad marker # 665 residues lack atoms needed to compute omega # 322 residues have cis peptide # number of each bad type: # NON_STANDARD_RESIDUE 6 # HAS_OXT 325 # TOO_MANY_ATOMS 1 # TOO_FEW_ATOMS 523 # HAS_UNKNOWN_ATOMS 2 # HAS_DUPLICATE_ATOMS 0 # CHAIN_BREAK_BEFORE 208 # NON_PLANAR_PEPTIDE 143 # BAD_PEPTIDE 1959 # Note: may sum to more than number of residues, # because one residue may have multiple problems # command:# Reading rotamer library from dunbrack-1332.rot # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/spots/ # command:# ReadAtomType exp-pdb.types Read AtomType exp-pdb with 49 types. # command:# ReadClashTable exp-pdb-2191-2symm.clash # Read ClashTable exp-pdb-2191-2symm checking bonds symmetric at MaxSep 2 # command:# command:CPU_time= 5.87911 sec, elapsed time= 6.01578 sec) # command:# Reading spots from monomeric-50pc-dry-5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-5.hist # created burial cost function dry5 with radius 5 with spots at monomeric-50pc-dry-5.spot # command:# Reading spots from monomeric-50pc-wet-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-wet-6.5.hist # created burial cost function wet6.5 with radius 6.5 with spots at monomeric-50pc-wet-6.5.spot # command:# Reading spots from monomeric-50pc-dry-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-6.5.hist # created burial cost function dry6.5 with radius 6.5 with spots at monomeric-50pc-dry-6.5.spot # command:# Reading spots from monomeric-50pc-generic-6.5.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-generic-6.5.hist # created burial cost function gen6.5 with radius 6.5 with spots at monomeric-50pc-generic-6.5.spot # command:# Reading spots from near-backbone-center.spot # reading histogram from smoothed-near-backbone-2spot.hist # Reading spots from near-backbone-count.spot # created burial cost function near_backbone with radius 9.65 with spots at near-backbone-center.spot counting only near-backbone-count.spot # command:# Reading spots from way-back-center.spot # reading histogram from smoothed-way-back-2spot.hist # Reading spots from way-back-count.spot # created burial cost function way_back with radius 8.9 with spots at way-back-center.spot counting only way-back-count.spot # command:# Reading spots from monomeric-50pc-dry-8.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-8.hist # created burial cost function dry8 with radius 8 with spots at monomeric-50pc-dry-8.spot # command:# Reading spots from monomeric-50pc-dry-10.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-10.hist # created burial cost function dry10 with radius 10 with spots at monomeric-50pc-dry-10.spot # command:# Reading spots from monomeric-50pc-dry-12.spot Read prototypes from /projects/compbio/experiments/undertaker/spots/../normalize_prototypes/prototypes # reading histogram from smoothed-monomeric-50pc-dry-12.hist # created burial cost function dry12 with radius 12 with spots at monomeric-50pc-dry-12.spot # command:# reading histogram from dunbrack-2191-alpha.hist # created alpha cost function alpha with offset 0 and 360 bins # command:# reading histogram from dunbrack-2191-alpha-1.hist # created alpha cost function alpha_prev with offset -1 and 360 bins # command:# Prefix for input files set to /projects/compbio/lib/alphabet/ # command:# Read 3 alphabets from alpha.alphabet # command:CPU_time= 5.95209 sec, elapsed time= 6.1307 sec) # command:# Prefix for input files set to # command:# Making conformation for sequence T0301 numbered 1 through 395 Created new target T0301 from T0301.a2m # command:# command:# No conformations to remove in PopConform # command:# cleared Id set # command:# command:# ReadConformPDB reading from PDB file T0301_2.real.pdb looking for model 1 Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# Saving current conformation as real # command:# Prefix for output files set to decoys/ # command:# SetRealCost created real_cost = # ( 50 * real_hbond + 50 * real_hbond_u + 50 * decoy_hbond + 50 * decoy_hbond_u + 10 * real_NO_hbond + 10 * real_NO_hbond_u + 10 * decoy_NO_hbond + 10 * decoy_NO_hbond_u + 10 * knot + 200 * clens + 0 * rmsd + 35 * log_rmsd + 0 * rmsd_ca + 30 * log_rmsd_ca + 1 * GDT + 1 * smooth_GDT + 0.2 * missing_atoms ) # command:# SetCost created cost = # ) # command:CPU_time= 8.16876 sec, elapsed time= 8.36405 sec) # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file model1.ts-submitted looking for model 1 # choosing archetypes in rotamer library # Found a chain break before 386 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -45.8115 # GDT_score(maxd=8,maxw=2.9)= -45.9434 # GDT_score(maxd=8,maxw=3.2)= -43.1469 # GDT_score(maxd=8,maxw=3.5)= -40.5786 # GDT_score(maxd=10,maxw=3.8)= -44.6571 # GDT_score(maxd=10,maxw=4)= -43.0254 # GDT_score(maxd=10,maxw=4.2)= -41.4608 # GDT_score(maxd=12,maxw=4.3)= -45.7935 # GDT_score(maxd=12,maxw=4.5)= -44.1975 # GDT_score(maxd=12,maxw=4.7)= -42.6729 # GDT_score(maxd=14,maxw=5.2)= -43.0326 # GDT_score(maxd=14,maxw=5.5)= -41.0207 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 2.1530000e+03 rmsd (weighted)= 7.0250969e+00 (unweighted)= 6.4378210e+01 superimposing iter= 1 total_weight= 4.7529499e+03 rmsd (weighted)= 3.5349702e+00 (unweighted)= 6.3918910e+01 superimposing iter= 2 total_weight= 2.3668765e+03 rmsd (weighted)= 2.6180907e+00 (unweighted)= 6.3892929e+01 superimposing iter= 3 total_weight= 1.8895492e+03 rmsd (weighted)= 2.1886912e+00 (unweighted)= 6.3882086e+01 superimposing iter= 4 total_weight= 1.7120931e+03 rmsd (weighted)= 1.9350363e+00 (unweighted)= 6.3866200e+01 superimposing iter= 5 total_weight= 1.5716653e+03 rmsd (weighted)= 1.7935261e+00 (unweighted)= 6.3854338e+01 # command:# Prefix for output files set to decoys/ # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1466051450.pdb -s /var/tmp/to_scwrl_1466051450.seq -o /var/tmp/from_scwrl_1466051450.pdb > /var/tmp/scwrl_1466051450.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1466051450.pdb # conformation set from SCWRL output # command:# naming current conformation model1-scwrl # command:# ReadConformPDB reading from PDB file model2.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -41.623 # GDT_score(maxd=8,maxw=2.9)= -41.2201 # GDT_score(maxd=8,maxw=3.2)= -38.633 # GDT_score(maxd=8,maxw=3.5)= -36.2771 # GDT_score(maxd=10,maxw=3.8)= -40.0637 # GDT_score(maxd=10,maxw=4)= -38.5228 # GDT_score(maxd=10,maxw=4.2)= -37.0658 # GDT_score(maxd=12,maxw=4.3)= -41.1549 # GDT_score(maxd=12,maxw=4.5)= -39.6661 # GDT_score(maxd=12,maxw=4.7)= -38.2615 # GDT_score(maxd=14,maxw=5.2)= -38.7115 # GDT_score(maxd=14,maxw=5.5)= -36.8856 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1867252570.pdb -s /var/tmp/to_scwrl_1867252570.seq -o /var/tmp/from_scwrl_1867252570.pdb > /var/tmp/scwrl_1867252570.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1867252570.pdb # conformation set from SCWRL output # command:# naming current conformation model2-scwrl # command:# ReadConformPDB reading from PDB file model3.ts-submitted looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -46.8586 # GDT_score(maxd=8,maxw=2.9)= -48.3978 # GDT_score(maxd=8,maxw=3.2)= -45.3348 # GDT_score(maxd=8,maxw=3.5)= -42.5276 # GDT_score(maxd=10,maxw=3.8)= -45.8239 # GDT_score(maxd=10,maxw=4)= -44.0496 # GDT_score(maxd=10,maxw=4.2)= -42.3728 # GDT_score(maxd=12,maxw=4.3)= -46.1655 # GDT_score(maxd=12,maxw=4.5)= -44.4914 # GDT_score(maxd=12,maxw=4.7)= -42.8949 # GDT_score(maxd=14,maxw=5.2)= -42.7836 # GDT_score(maxd=14,maxw=5.5)= -40.7202 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1567943064.pdb -s /var/tmp/to_scwrl_1567943064.seq -o /var/tmp/from_scwrl_1567943064.pdb > /var/tmp/scwrl_1567943064.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1567943064.pdb # conformation set from SCWRL output # command:# naming current conformation model3-scwrl # command:# ReadConformPDB reading from PDB file model4.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:Error: conformation and real conformation have <3 CA atoms in common # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_288174554.pdb -s /var/tmp/to_scwrl_288174554.seq -o /var/tmp/from_scwrl_288174554.pdb > /var/tmp/scwrl_288174554.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_288174554.pdb # conformation set from SCWRL output # command:# naming current conformation model4-scwrl # command:# ReadConformPDB reading from PDB file model5.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# fraction of real conformation used = 1 # GDT_score = -44.5026 # GDT_score(maxd=8,maxw=2.9)= -43.4809 # GDT_score(maxd=8,maxw=3.2)= -40.9243 # GDT_score(maxd=8,maxw=3.5)= -38.4954 # GDT_score(maxd=10,maxw=3.8)= -42.303 # GDT_score(maxd=10,maxw=4)= -40.6792 # GDT_score(maxd=10,maxw=4.2)= -39.1471 # GDT_score(maxd=12,maxw=4.3)= -43.2363 # GDT_score(maxd=12,maxw=4.5)= -41.6859 # GDT_score(maxd=12,maxw=4.7)= -40.2048 # GDT_score(maxd=14,maxw=5.2)= -40.5639 # GDT_score(maxd=14,maxw=5.5)= -38.6006 # command:# request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_862373494.pdb -s /var/tmp/to_scwrl_862373494.seq -o /var/tmp/from_scwrl_862373494.pdb > /var/tmp/scwrl_862373494.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_862373494.pdb # conformation set from SCWRL output # command:# naming current conformation model5-scwrl # command:# Prefix for input files set to decoys/ # command:# ReadConformPDB reading from PDB file T0301.try1-opt2.pdb looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -46.466 # GDT_score(maxd=8,maxw=2.9)= -46.4692 # GDT_score(maxd=8,maxw=3.2)= -43.6641 # GDT_score(maxd=8,maxw=3.5)= -41.0354 # GDT_score(maxd=10,maxw=3.8)= -45.0378 # GDT_score(maxd=10,maxw=4)= -43.3466 # GDT_score(maxd=10,maxw=4.2)= -41.7538 # GDT_score(maxd=12,maxw=4.3)= -46.0773 # GDT_score(maxd=12,maxw=4.5)= -44.4566 # GDT_score(maxd=12,maxw=4.7)= -42.918 # GDT_score(maxd=14,maxw=5.2)= -43.2472 # GDT_score(maxd=14,maxw=5.5)= -41.1991 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 2.1530000e+03 rmsd (weighted)= 7.1665272e+00 (unweighted)= 6.3840205e+01 superimposing iter= 1 total_weight= 4.8259437e+03 rmsd (weighted)= 3.5759224e+00 (unweighted)= 6.3517844e+01 superimposing iter= 2 total_weight= 2.2970574e+03 rmsd (weighted)= 2.6850592e+00 (unweighted)= 6.3546255e+01 superimposing iter= 3 total_weight= 1.8803520e+03 rmsd (weighted)= 2.2457396e+00 (unweighted)= 6.3571338e+01 superimposing iter= 4 total_weight= 1.7283924e+03 rmsd (weighted)= 1.9729863e+00 (unweighted)= 6.3580774e+01 superimposing iter= 5 total_weight= 1.5975642e+03 rmsd (weighted)= 1.8129891e+00 (unweighted)= 6.3587737e+01 # command:# Prefix for output files set to decoys/ # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 1 WARNING: atoms too close: (T0301)S19.C and (T0301)G21.C only 0.0000000e+00 apart, marking (T0301)G21.C as missing WARNING: atoms too close: (T0301)K20.N and (T0301)V22.N only 0.0000000e+00 apart, marking (T0301)K20.N as missing WARNING: atoms too close: (T0301)K20.CA and (T0301)V22.CA only 0.0000000e+00 apart, marking (T0301)K20.CA as missing WARNING: atoms too close: (T0301)F44.C and (T0301)S50.C only 0.0000000e+00 apart, marking (T0301)S50.C as missing WARNING: atoms too close: (T0301)M45.N and (T0301)P51.N only 0.0000000e+00 apart, marking (T0301)M45.N as missing WARNING: atoms too close: (T0301)M45.CA and (T0301)P51.CA only 0.0000000e+00 apart, marking (T0301)M45.CA as missing WARNING: atoms too close: (T0301)I58.C and (T0301)T68.C only 0.0000000e+00 apart, marking (T0301)T68.C as missing WARNING: atoms too close: (T0301)D59.N and (T0301)S69.N only 0.0000000e+00 apart, marking (T0301)D59.N as missing WARNING: atoms too close: (T0301)D59.CA and (T0301)S69.CA only 0.0000000e+00 apart, marking (T0301)D59.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)S92.C only 0.0000000e+00 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)I93.N only 0.0000000e+00 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)I93.CA only 0.0000000e+00 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.0000000e+00 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.0000000e+00 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.0000000e+00 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)P123.C and (T0301)D129.C only 0.0000000e+00 apart, marking (T0301)D129.C as missing WARNING: atoms too close: (T0301)A124.N and (T0301)G130.N only 0.0000000e+00 apart, marking (T0301)A124.N as missing WARNING: atoms too close: (T0301)A124.CA and (T0301)G130.CA only 0.0000000e+00 apart, marking (T0301)A124.CA as missing WARNING: atoms too close: (T0301)V149.C and (T0301)T168.C only 0.0000000e+00 apart, marking (T0301)T168.C as missing WARNING: atoms too close: (T0301)P150.N and (T0301)F169.N only 0.0000000e+00 apart, marking (T0301)P150.N as missing WARNING: atoms too close: (T0301)P150.CA and (T0301)F169.CA only 0.0000000e+00 apart, marking (T0301)P150.CA as missing WARNING: atoms too close: (T0301)G189.C and (T0301)I191.C only 0.0000000e+00 apart, marking (T0301)I191.C as missing WARNING: atoms too close: (T0301)A190.N and (T0301)F192.N only 0.0000000e+00 apart, marking (T0301)A190.N as missing WARNING: atoms too close: (T0301)A190.CA and (T0301)F192.CA only 0.0000000e+00 apart, marking (T0301)A190.CA as missing WARNING: atoms too close: (T0301)V281.C and (T0301)G292.C only 0.0000000e+00 apart, marking (T0301)G292.C as missing WARNING: atoms too close: (T0301)A282.N and (T0301)K293.N only 0.0000000e+00 apart, marking (T0301)A282.N as missing WARNING: atoms too close: (T0301)A282.CA and (T0301)K293.CA only 0.0000000e+00 apart, marking (T0301)A282.CA as missing WARNING: atoms too close: (T0301)L312.C and (T0301)H313.C only 0.0000000e+00 apart, marking (T0301)H313.C as missing WARNING: atoms too close: (T0301)H313.N and (T0301)H314.N only 0.0000000e+00 apart, marking (T0301)H313.N as missing WARNING: atoms too close: (T0301)H313.CA and (T0301)H314.CA only 0.0000000e+00 apart, marking (T0301)H313.CA as missing WARNING: atoms too close: (T0301)A328.C and (T0301)A338.C only 0.0000000e+00 apart, marking (T0301)A338.C as missing WARNING: atoms too close: (T0301)A329.N and (T0301)A339.N only 0.0000000e+00 apart, marking (T0301)A329.N as missing WARNING: atoms too close: (T0301)A329.CA and (T0301)A339.CA only 0.0000000e+00 apart, marking (T0301)A329.CA as missing WARNING: atoms too close: (T0301)V358.C and (T0301)A360.C only 0.0000000e+00 apart, marking (T0301)A360.C as missing WARNING: atoms too close: (T0301)G359.N and (T0301)E361.N only 0.0000000e+00 apart, marking (T0301)G359.N as missing WARNING: atoms too close: (T0301)G359.CA and (T0301)E361.CA only 0.0000000e+00 apart, marking (T0301)G359.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align1 # command:# fraction of real conformation used = 0.664921 # GDT_score = -30.8901 # GDT_score(maxd=8,maxw=2.9)= -30.2687 # GDT_score(maxd=8,maxw=3.2)= -28.7241 # GDT_score(maxd=8,maxw=3.5)= -27.2531 # GDT_score(maxd=10,maxw=3.8)= -29.9111 # GDT_score(maxd=10,maxw=4)= -28.9363 # GDT_score(maxd=10,maxw=4.2)= -27.982 # GDT_score(maxd=12,maxw=4.3)= -30.7718 # GDT_score(maxd=12,maxw=4.5)= -29.788 # GDT_score(maxd=12,maxw=4.7)= -28.8367 # GDT_score(maxd=14,maxw=5.2)= -29.1993 # GDT_score(maxd=14,maxw=5.5)= -27.8776 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 2 WARNING: atoms too close: (T0301)G17.C and (T0301)S19.C only 0.0000000e+00 apart, marking (T0301)S19.C as missing WARNING: atoms too close: (T0301)T18.N and (T0301)K20.N only 0.0000000e+00 apart, marking (T0301)T18.N as missing WARNING: atoms too close: (T0301)T18.CA and (T0301)K20.CA only 0.0000000e+00 apart, marking (T0301)T18.CA as missing WARNING: atoms too close: (T0301)F44.C and (T0301)S50.C only 0.0000000e+00 apart, marking (T0301)S50.C as missing WARNING: atoms too close: (T0301)M45.N and (T0301)P51.N only 0.0000000e+00 apart, marking (T0301)M45.N as missing WARNING: atoms too close: (T0301)M45.CA and (T0301)P51.CA only 0.0000000e+00 apart, marking (T0301)M45.CA as missing WARNING: atoms too close: (T0301)I58.C and (T0301)T68.C only 0.0000000e+00 apart, marking (T0301)T68.C as missing WARNING: atoms too close: (T0301)D59.N and (T0301)S69.N only 0.0000000e+00 apart, marking (T0301)D59.N as missing WARNING: atoms too close: (T0301)D59.CA and (T0301)S69.CA only 0.0000000e+00 apart, marking (T0301)D59.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)S92.C only 0.0000000e+00 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)I93.N only 0.0000000e+00 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)I93.CA only 0.0000000e+00 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.0000000e+00 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.0000000e+00 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.0000000e+00 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)P123.C and (T0301)D129.C only 0.0000000e+00 apart, marking (T0301)D129.C as missing WARNING: atoms too close: (T0301)A124.N and (T0301)G130.N only 0.0000000e+00 apart, marking (T0301)A124.N as missing WARNING: atoms too close: (T0301)A124.CA and (T0301)G130.CA only 0.0000000e+00 apart, marking (T0301)A124.CA as missing WARNING: atoms too close: (T0301)R135.C and (T0301)A139.C only 0.0000000e+00 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)I136.N and (T0301)N140.N only 0.0000000e+00 apart, marking (T0301)I136.N as missing WARNING: atoms too close: (T0301)I136.CA and (T0301)N140.CA only 0.0000000e+00 apart, marking (T0301)I136.CA as missing WARNING: atoms too close: (T0301)V149.C and (T0301)T168.C only 0.0000000e+00 apart, marking (T0301)T168.C as missing WARNING: atoms too close: (T0301)P150.N and (T0301)F169.N only 0.0000000e+00 apart, marking (T0301)P150.N as missing WARNING: atoms too close: (T0301)P150.CA and (T0301)F169.CA only 0.0000000e+00 apart, marking (T0301)P150.CA as missing WARNING: atoms too close: (T0301)G189.C and (T0301)I191.C only 0.0000000e+00 apart, marking (T0301)I191.C as missing WARNING: atoms too close: (T0301)A190.N and (T0301)F192.N only 0.0000000e+00 apart, marking (T0301)A190.N as missing WARNING: atoms too close: (T0301)A190.CA and (T0301)F192.CA only 0.0000000e+00 apart, marking (T0301)A190.CA as missing WARNING: atoms too close: (T0301)A282.C and (T0301)K293.C only 0.0000000e+00 apart, marking (T0301)K293.C as missing WARNING: atoms too close: (T0301)P283.N and (T0301)L294.N only 0.0000000e+00 apart, marking (T0301)P283.N as missing WARNING: atoms too close: (T0301)P283.CA and (T0301)L294.CA only 0.0000000e+00 apart, marking (T0301)P283.CA as missing WARNING: atoms too close: (T0301)G298.C and (T0301)I300.C only 0.0000000e+00 apart, marking (T0301)I300.C as missing WARNING: atoms too close: (T0301)D299.N and (T0301)D301.N only 0.0000000e+00 apart, marking (T0301)D299.N as missing WARNING: atoms too close: (T0301)D299.CA and (T0301)D301.CA only 0.0000000e+00 apart, marking (T0301)D299.CA as missing WARNING: atoms too close: (T0301)P331.C and (T0301)G341.C only 0.0000000e+00 apart, marking (T0301)G341.C as missing WARNING: atoms too close: (T0301)G332.N and (T0301)G342.N only 0.0000000e+00 apart, marking (T0301)G332.N as missing WARNING: atoms too close: (T0301)G332.CA and (T0301)G342.CA only 0.0000000e+00 apart, marking (T0301)G332.CA as missing WARNING: atoms too close: (T0301)V358.C and (T0301)A360.C only 0.0000000e+00 apart, marking (T0301)A360.C as missing WARNING: atoms too close: (T0301)G359.N and (T0301)E361.N only 0.0000000e+00 apart, marking (T0301)G359.N as missing WARNING: atoms too close: (T0301)G359.CA and (T0301)E361.CA only 0.0000000e+00 apart, marking (T0301)G359.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align2 # command:# fraction of real conformation used = 0.680628 # GDT_score = -35.4712 # GDT_score(maxd=8,maxw=2.9)= -34.7329 # GDT_score(maxd=8,maxw=3.2)= -33.1481 # GDT_score(maxd=8,maxw=3.5)= -31.5298 # GDT_score(maxd=10,maxw=3.8)= -34.0441 # GDT_score(maxd=10,maxw=4)= -32.9258 # GDT_score(maxd=10,maxw=4.2)= -31.824 # GDT_score(maxd=12,maxw=4.3)= -34.6354 # GDT_score(maxd=12,maxw=4.5)= -33.5139 # GDT_score(maxd=12,maxw=4.7)= -32.4316 # GDT_score(maxd=14,maxw=5.2)= -32.5871 # GDT_score(maxd=14,maxw=5.5)= -31.1515 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 3 WARNING: atoms too close: (T0301)F24.C and (T0301)R25.C only 0.0000000e+00 apart, marking (T0301)R25.C as missing WARNING: atoms too close: (T0301)R25.N and (T0301)L26.N only 0.0000000e+00 apart, marking (T0301)R25.N as missing WARNING: atoms too close: (T0301)R25.CA and (T0301)L26.CA only 0.0000000e+00 apart, marking (T0301)R25.CA as missing WARNING: atoms too close: (T0301)E31.C and (T0301)S32.C only 0.0000000e+00 apart, marking (T0301)S32.C as missing WARNING: atoms too close: (T0301)S32.N and (T0301)C33.N only 0.0000000e+00 apart, marking (T0301)S32.N as missing WARNING: atoms too close: (T0301)S32.CA and (T0301)C33.CA only 0.0000000e+00 apart, marking (T0301)S32.CA as missing WARNING: atoms too close: (T0301)H57.C and (T0301)S69.C only 0.0000000e+00 apart, marking (T0301)S69.C as missing WARNING: atoms too close: (T0301)I58.N and (T0301)K70.N only 0.0000000e+00 apart, marking (T0301)I58.N as missing WARNING: atoms too close: (T0301)I58.CA and (T0301)K70.CA only 0.0000000e+00 apart, marking (T0301)I58.CA as missing WARNING: atoms too close: (T0301)V91.C and (T0301)F97.C only 0.0000000e+00 apart, marking (T0301)F97.C as missing WARNING: atoms too close: (T0301)S92.N and (T0301)V98.N only 0.0000000e+00 apart, marking (T0301)S92.N as missing WARNING: atoms too close: (T0301)S92.CA and (T0301)V98.CA only 0.0000000e+00 apart, marking (T0301)S92.CA as missing WARNING: atoms too close: (T0301)A124.C and (T0301)I126.C only 0.0000000e+00 apart, marking (T0301)I126.C as missing WARNING: atoms too close: (T0301)R125.N and (T0301)P127.N only 0.0000000e+00 apart, marking (T0301)R125.N as missing WARNING: atoms too close: (T0301)R125.CA and (T0301)P127.CA only 0.0000000e+00 apart, marking (T0301)R125.CA as missing WARNING: atoms too close: (T0301)Q138.C and (T0301)N140.C only 0.0000000e+00 apart, marking (T0301)N140.C as missing WARNING: atoms too close: (T0301)A139.N and (T0301)I141.N only 0.0000000e+00 apart, marking (T0301)A139.N as missing WARNING: atoms too close: (T0301)A139.CA and (T0301)I141.CA only 0.0000000e+00 apart, marking (T0301)A139.CA as missing WARNING: atoms too close: (T0301)T159.C and (T0301)A171.C only 0.0000000e+00 apart, marking (T0301)A171.C as missing WARNING: atoms too close: (T0301)G160.N and (T0301)A172.N only 0.0000000e+00 apart, marking (T0301)G160.N as missing WARNING: atoms too close: (T0301)G160.CA and (T0301)A172.CA only 0.0000000e+00 apart, marking (T0301)G160.CA as missing WARNING: atoms too close: (T0301)E234.C and (T0301)I239.C only 0.0000000e+00 apart, marking (T0301)I239.C as missing WARNING: atoms too close: (T0301)L235.N and (T0301)N240.N only 0.0000000e+00 apart, marking (T0301)L235.N as missing WARNING: atoms too close: (T0301)L235.CA and (T0301)N240.CA only 0.0000000e+00 apart, marking (T0301)L235.CA as missing WARNING: atoms too close: (T0301)L262.C and (T0301)I263.C only 0.0000000e+00 apart, marking (T0301)I263.C as missing WARNING: atoms too close: (T0301)I263.N and (T0301)K264.N only 0.0000000e+00 apart, marking (T0301)I263.N as missing WARNING: atoms too close: (T0301)I263.CA and (T0301)K264.CA only 0.0000000e+00 apart, marking (T0301)I263.CA as missing WARNING: atoms too close: (T0301)D286.C and (T0301)A290.C only 0.0000000e+00 apart, marking (T0301)A290.C as missing WARNING: atoms too close: (T0301)Y287.N and (T0301)S291.N only 0.0000000e+00 apart, marking (T0301)Y287.N as missing WARNING: atoms too close: (T0301)Y287.CA and (T0301)S291.CA only 0.0000000e+00 apart, marking (T0301)Y287.CA as missing WARNING: atoms too close: (T0301)K293.C and (T0301)D299.C only 0.0000000e+00 apart, marking (T0301)D299.C as missing WARNING: atoms too close: (T0301)L294.N and (T0301)I300.N only 0.0000000e+00 apart, marking (T0301)L294.N as missing WARNING: atoms too close: (T0301)L294.CA and (T0301)I300.CA only 0.0000000e+00 apart, marking (T0301)L294.CA as missing WARNING: atoms too close: (T0301)L334.C and (T0301)G341.C only 0.0000000e+00 apart, marking (T0301)G341.C as missing WARNING: atoms too close: (T0301)V335.N and (T0301)G342.N only 0.0000000e+00 apart, marking (T0301)V335.N as missing WARNING: atoms too close: (T0301)V335.CA and (T0301)G342.CA only 0.0000000e+00 apart, marking (T0301)V335.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align3 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 4 WARNING: atoms too close: (T0301)L29.C and (T0301)C33.C only 0.0000000e+00 apart, marking (T0301)C33.C as missing WARNING: atoms too close: (T0301)P30.N and (T0301)R34.N only 0.0000000e+00 apart, marking (T0301)P30.N as missing WARNING: atoms too close: (T0301)P30.CA and (T0301)R34.CA only 0.0000000e+00 apart, marking (T0301)P30.CA as missing WARNING: atoms too close: (T0301)Y54.C and (T0301)A64.C only 0.0000000e+00 apart, marking (T0301)A64.C as missing WARNING: atoms too close: (T0301)A55.N and (T0301)T65.N only 0.0000000e+00 apart, marking (T0301)A55.N as missing WARNING: atoms too close: (T0301)A55.CA and (T0301)T65.CA only 0.0000000e+00 apart, marking (T0301)A55.CA as missing WARNING: atoms too close: (T0301)Q90.C and (T0301)P96.C only 0.0000000e+00 apart, marking (T0301)P96.C as missing WARNING: atoms too close: (T0301)V91.N and (T0301)F97.N only 0.0000000e+00 apart, marking (T0301)V91.N as missing WARNING: atoms too close: (T0301)V91.CA and (T0301)F97.CA only 0.0000000e+00 apart, marking (T0301)V91.CA as missing WARNING: atoms too close: (T0301)A124.C and (T0301)E128.C only 0.0000000e+00 apart, marking (T0301)E128.C as missing WARNING: atoms too close: (T0301)R125.N and (T0301)D129.N only 0.0000000e+00 apart, marking (T0301)R125.N as missing WARNING: atoms too close: (T0301)R125.CA and (T0301)D129.CA only 0.0000000e+00 apart, marking (T0301)R125.CA as missing WARNING: atoms too close: (T0301)W137.C and (T0301)A139.C only 0.0000000e+00 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)Q138.N and (T0301)N140.N only 0.0000000e+00 apart, marking (T0301)Q138.N as missing WARNING: atoms too close: (T0301)Q138.CA and (T0301)N140.CA only 0.0000000e+00 apart, marking (T0301)Q138.CA as missing WARNING: atoms too close: (T0301)E158.C and (T0301)E173.C only 0.0000000e+00 apart, marking (T0301)E173.C as missing WARNING: atoms too close: (T0301)T159.N and (T0301)I174.N only 0.0000000e+00 apart, marking (T0301)T159.N as missing WARNING: atoms too close: (T0301)T159.CA and (T0301)I174.CA only 0.0000000e+00 apart, marking (T0301)T159.CA as missing WARNING: atoms too close: (T0301)S182.C and (T0301)P193.C only 0.0000000e+00 apart, marking (T0301)P193.C as missing WARNING: atoms too close: (T0301)D183.N and (T0301)T194.N only 0.0000000e+00 apart, marking (T0301)D183.N as missing WARNING: atoms too close: (T0301)D183.CA and (T0301)T194.CA only 0.0000000e+00 apart, marking (T0301)D183.CA as missing WARNING: atoms too close: (T0301)A269.C and (T0301)A270.C only 0.0000000e+00 apart, marking (T0301)A270.C as missing WARNING: atoms too close: (T0301)A270.N and (T0301)T271.N only 0.0000000e+00 apart, marking (T0301)A270.N as missing WARNING: atoms too close: (T0301)A270.CA and (T0301)T271.CA only 0.0000000e+00 apart, marking (T0301)A270.CA as missing WARNING: atoms too close: (T0301)D286.C and (T0301)A290.C only 0.0000000e+00 apart, marking (T0301)A290.C as missing WARNING: atoms too close: (T0301)Y287.N and (T0301)S291.N only 0.0000000e+00 apart, marking (T0301)Y287.N as missing WARNING: atoms too close: (T0301)Y287.CA and (T0301)S291.CA only 0.0000000e+00 apart, marking (T0301)Y287.CA as missing WARNING: atoms too close: (T0301)K293.C and (T0301)D301.C only 0.0000000e+00 apart, marking (T0301)D301.C as missing WARNING: atoms too close: (T0301)L294.N and (T0301)L302.N only 0.0000000e+00 apart, marking (T0301)L294.N as missing WARNING: atoms too close: (T0301)L294.CA and (T0301)L302.CA only 0.0000000e+00 apart, marking (T0301)L294.CA as missing WARNING: atoms too close: (T0301)T333.C and (T0301)G340.C only 0.0000000e+00 apart, marking (T0301)G340.C as missing WARNING: atoms too close: (T0301)L334.N and (T0301)G341.N only 0.0000000e+00 apart, marking (T0301)L334.N as missing WARNING: atoms too close: (T0301)L334.CA and (T0301)G341.CA only 0.0000000e+00 apart, marking (T0301)L334.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align4 # command:# ReadConformPDB reading from PDB file T0301.undertaker-align.pdb looking for model 5 WARNING: atoms too close: (T0301)P30.C and (T0301)P36.C only 0.0000000e+00 apart, marking (T0301)P36.C as missing WARNING: atoms too close: (T0301)E31.N and (T0301)G37.N only 0.0000000e+00 apart, marking (T0301)E31.N as missing WARNING: atoms too close: (T0301)E31.CA and (T0301)G37.CA only 0.0000000e+00 apart, marking (T0301)E31.CA as missing WARNING: atoms too close: (T0301)V47.C and (T0301)S66.C only 0.0000000e+00 apart, marking (T0301)S66.C as missing WARNING: atoms too close: (T0301)I48.N and (T0301)S67.N only 0.0000000e+00 apart, marking (T0301)I48.N as missing WARNING: atoms too close: (T0301)I48.CA and (T0301)S67.CA only 0.0000000e+00 apart, marking (T0301)I48.CA as missing WARNING: atoms too close: (T0301)L87.C and (T0301)S92.C only 0.0000000e+00 apart, marking (T0301)S92.C as missing WARNING: atoms too close: (T0301)Y88.N and (T0301)I93.N only 0.0000000e+00 apart, marking (T0301)Y88.N as missing WARNING: atoms too close: (T0301)Y88.CA and (T0301)I93.CA only 0.0000000e+00 apart, marking (T0301)Y88.CA as missing WARNING: atoms too close: (T0301)V98.C and (T0301)S101.C only 0.0000000e+00 apart, marking (T0301)S101.C as missing WARNING: atoms too close: (T0301)D99.N and (T0301)G102.N only 0.0000000e+00 apart, marking (T0301)D99.N as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.0000000e+00 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)L120.C and (T0301)P127.C only 0.0000000e+00 apart, marking (T0301)P127.C as missing WARNING: atoms too close: (T0301)V121.N and (T0301)E128.N only 0.0000000e+00 apart, marking (T0301)V121.N as missing WARNING: atoms too close: (T0301)V121.CA and (T0301)E128.CA only 0.0000000e+00 apart, marking (T0301)V121.CA as missing WARNING: atoms too close: (T0301)R135.C and (T0301)A139.C only 0.0000000e+00 apart, marking (T0301)A139.C as missing WARNING: atoms too close: (T0301)I136.N and (T0301)N140.N only 0.0000000e+00 apart, marking (T0301)I136.N as missing WARNING: atoms too close: (T0301)I136.CA and (T0301)N140.CA only 0.0000000e+00 apart, marking (T0301)I136.CA as missing WARNING: atoms too close: (T0301)L164.C and (T0301)V175.C only 0.0000000e+00 apart, marking (T0301)V175.C as missing WARNING: atoms too close: (T0301)D165.N and (T0301)L176.N only 0.0000000e+00 apart, marking (T0301)D165.N as missing WARNING: atoms too close: (T0301)D165.CA and (T0301)L176.CA only 0.0000000e+00 apart, marking (T0301)D165.CA as missing WARNING: atoms too close: (T0301)P193.C and (T0301)T194.C only 0.0000000e+00 apart, marking (T0301)T194.C as missing WARNING: atoms too close: (T0301)T194.N and (T0301)G195.N only 0.0000000e+00 apart, marking (T0301)T194.N as missing WARNING: atoms too close: (T0301)T194.CA and (T0301)G195.CA only 0.0000000e+00 apart, marking (T0301)T194.CA as missing WARNING: atoms too close: (T0301)E202.C and (T0301)N215.C only 0.0000000e+00 apart, marking (T0301)N215.C as missing WARNING: atoms too close: (T0301)V203.N and (T0301)A216.N only 0.0000000e+00 apart, marking (T0301)V203.N as missing WARNING: atoms too close: (T0301)V203.CA and (T0301)A216.CA only 0.0000000e+00 apart, marking (T0301)V203.CA as missing WARNING: atoms too close: (T0301)G256.C and (T0301)R272.C only 0.0000000e+00 apart, marking (T0301)R272.C as missing WARNING: atoms too close: (T0301)A257.N and (T0301)Q273.N only 0.0000000e+00 apart, marking (T0301)A257.N as missing WARNING: atoms too close: (T0301)A257.CA and (T0301)Q273.CA only 0.0000000e+00 apart, marking (T0301)A257.CA as missing WARNING: atoms too close: (T0301)Y287.C and (T0301)I300.C only 0.0000000e+00 apart, marking (T0301)I300.C as missing WARNING: atoms too close: (T0301)R288.N and (T0301)D301.N only 0.0000000e+00 apart, marking (T0301)R288.N as missing WARNING: atoms too close: (T0301)R288.CA and (T0301)D301.CA only 0.0000000e+00 apart, marking (T0301)R288.CA as missing WARNING: atoms too close: (T0301)A329.C and (T0301)V335.C only 0.0000000e+00 apart, marking (T0301)V335.C as missing WARNING: atoms too close: (T0301)I330.N and (T0301)N336.N only 0.0000000e+00 apart, marking (T0301)I330.N as missing WARNING: atoms too close: (T0301)I330.CA and (T0301)N336.CA only 0.0000000e+00 apart, marking (T0301)I330.CA as missing WARNING: atoms too close: (T0301)A365.C and (T0301)W369.C only 0.0000000e+00 apart, marking (T0301)W369.C as missing WARNING: atoms too close: (T0301)N366.N and (T0301)T370.N only 0.0000000e+00 apart, marking (T0301)N366.N as missing WARNING: atoms too close: (T0301)N366.CA and (T0301)T370.CA only 0.0000000e+00 apart, marking (T0301)N366.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # command:# naming current conformation align5 # command:# Prefix for input files set to decoys/ # command:# reading script from file read-pdb+servers.under # ReadConformPDB reading from PDB file ../model1.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model2.ts-submitted looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model3.ts-submitted looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model4.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # ReadConformPDB reading from PDB file ../model5.ts-submitted looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # ReadConformPDB reading from PDB file T0301.try1-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try1-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt2.gromacs0.pdb.gz looking for model 1 Error: Reading chain from PDB file T0301.try10-opt2.gromacs0.pdb.gz failed. # ReadConformPDB reading from PDB file T0301.try10-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try10-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt1.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try11-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try12-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try13-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try14-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try15-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 362 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt1.pdb.gz looking for model 1 # Found a chain break before 362 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try16-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try2-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 365 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt1.pdb.gz looking for model 1 # Found a chain break before 365 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 381 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try3-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt1.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try4-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try5-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try6-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try7-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try8-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt1.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0301.try9-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file cattedFile.renum.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera-many.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file chimera2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file salvageNewSheet.renum.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_374393484.pdb -s /var/tmp/to_scwrl_374393484.seq -o /var/tmp/from_scwrl_374393484.pdb > /var/tmp/scwrl_374393484.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_374393484.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1243017921.pdb -s /var/tmp/to_scwrl_1243017921.seq -o /var/tmp/from_scwrl_1243017921.pdb > /var/tmp/scwrl_1243017921.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1243017921.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_652322317.pdb -s /var/tmp/to_scwrl_652322317.seq -o /var/tmp/from_scwrl_652322317.pdb > /var/tmp/scwrl_652322317.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_652322317.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1262211175.pdb -s /var/tmp/to_scwrl_1262211175.seq -o /var/tmp/from_scwrl_1262211175.pdb > /var/tmp/scwrl_1262211175.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1262211175.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_730849891.pdb -s /var/tmp/to_scwrl_730849891.seq -o /var/tmp/from_scwrl_730849891.pdb > /var/tmp/scwrl_730849891.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_730849891.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1864688147.pdb -s /var/tmp/to_scwrl_1864688147.seq -o /var/tmp/from_scwrl_1864688147.pdb > /var/tmp/scwrl_1864688147.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1864688147.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_635273596.pdb -s /var/tmp/to_scwrl_635273596.seq -o /var/tmp/from_scwrl_635273596.pdb > /var/tmp/scwrl_635273596.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_635273596.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1329499878.pdb -s /var/tmp/to_scwrl_1329499878.seq -o /var/tmp/from_scwrl_1329499878.pdb > /var/tmp/scwrl_1329499878.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1329499878.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1222855984.pdb -s /var/tmp/to_scwrl_1222855984.seq -o /var/tmp/from_scwrl_1222855984.pdb > /var/tmp/scwrl_1222855984.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1222855984.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1011958735.pdb -s /var/tmp/to_scwrl_1011958735.seq -o /var/tmp/from_scwrl_1011958735.pdb > /var/tmp/scwrl_1011958735.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1011958735.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_504479490.pdb -s /var/tmp/to_scwrl_504479490.seq -o /var/tmp/from_scwrl_504479490.pdb > /var/tmp/scwrl_504479490.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_504479490.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_128569644.pdb -s /var/tmp/to_scwrl_128569644.seq -o /var/tmp/from_scwrl_128569644.pdb > /var/tmp/scwrl_128569644.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_128569644.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_918408204.pdb -s /var/tmp/to_scwrl_918408204.seq -o /var/tmp/from_scwrl_918408204.pdb > /var/tmp/scwrl_918408204.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_918408204.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_452314465.pdb -s /var/tmp/to_scwrl_452314465.seq -o /var/tmp/from_scwrl_452314465.pdb > /var/tmp/scwrl_452314465.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_452314465.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS4-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_255329224.pdb -s /var/tmp/to_scwrl_255329224.seq -o /var/tmp/from_scwrl_255329224.pdb > /var/tmp/scwrl_255329224.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_255329224.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS5-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1995489327.pdb -s /var/tmp/to_scwrl_1995489327.seq -o /var/tmp/from_scwrl_1995489327.pdb > /var/tmp/scwrl_1995489327.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1995489327.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1156545451.pdb -s /var/tmp/to_scwrl_1156545451.seq -o /var/tmp/from_scwrl_1156545451.pdb > /var/tmp/scwrl_1156545451.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1156545451.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS3.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1629664945.pdb -s /var/tmp/to_scwrl_1629664945.seq -o /var/tmp/from_scwrl_1629664945.pdb > /var/tmp/scwrl_1629664945.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1629664945.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS4.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1234878280.pdb -s /var/tmp/to_scwrl_1234878280.seq -o /var/tmp/from_scwrl_1234878280.pdb > /var/tmp/scwrl_1234878280.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1234878280.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/3Dpro_TS5.pdb.gz looking for model 1 # Found a chain break before 370 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_251192048.pdb -s /var/tmp/to_scwrl_251192048.seq -o /var/tmp/from_scwrl_251192048.pdb > /var/tmp/scwrl_251192048.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_251192048.pdb # conformation set from SCWRL output # naming current conformation 3Dpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS1.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1688608971.pdb -s /var/tmp/to_scwrl_1688608971.seq -o /var/tmp/from_scwrl_1688608971.pdb > /var/tmp/scwrl_1688608971.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1688608971.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1311941025.pdb -s /var/tmp/to_scwrl_1311941025.seq -o /var/tmp/from_scwrl_1311941025.pdb > /var/tmp/scwrl_1311941025.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1311941025.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS3.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1961941250.pdb -s /var/tmp/to_scwrl_1961941250.seq -o /var/tmp/from_scwrl_1961941250.pdb > /var/tmp/scwrl_1961941250.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1961941250.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS4.pdb.gz looking for model 1 # Found a chain break before 387 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1294985746.pdb -s /var/tmp/to_scwrl_1294985746.seq -o /var/tmp/from_scwrl_1294985746.pdb > /var/tmp/scwrl_1294985746.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1294985746.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/ABIpro_TS5.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_146893354.pdb -s /var/tmp/to_scwrl_146893354.seq -o /var/tmp/from_scwrl_146893354.pdb > /var/tmp/scwrl_146893354.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_146893354.pdb # conformation set from SCWRL output # naming current conformation ABIpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/BayesHH_TS1.pdb.gz looking for model 1 # Found a chain break before 364 # copying to AlignedFragments data structure # naming current conformation BayesHH_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_10512029.pdb -s /var/tmp/to_scwrl_10512029.seq -o /var/tmp/from_scwrl_10512029.pdb > /var/tmp/scwrl_10512029.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_10512029.pdb # conformation set from SCWRL output # naming current conformation BayesHH_TS1-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS1.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_613553550.pdb -s /var/tmp/to_scwrl_613553550.seq -o /var/tmp/from_scwrl_613553550.pdb > /var/tmp/scwrl_613553550.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_613553550.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS2.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2014145924.pdb -s /var/tmp/to_scwrl_2014145924.seq -o /var/tmp/from_scwrl_2014145924.pdb > /var/tmp/scwrl_2014145924.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2014145924.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1578455093.pdb -s /var/tmp/to_scwrl_1578455093.seq -o /var/tmp/from_scwrl_1578455093.pdb > /var/tmp/scwrl_1578455093.log sh: line 1: 21758 Killed scwrl3 -i /var/tmp/to_scwrl_1578455093.pdb -s /var/tmp/to_scwrl_1578455093.seq -o /var/tmp/from_scwrl_1578455093.pdb >/var/tmp/scwrl_1578455093.log Error: Couldn't open file /var/tmp/from_scwrl_1578455093.pdb or /var/tmp/from_scwrl_1578455093.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1578455093_b.pdb or decoys//var/tmp/from_scwrl_1578455093_b.pdb.gz for input Trying /var/tmp/from_scwrl_1578455093_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1578455093_b.pdb or /var/tmp/from_scwrl_1578455093_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1578455093_a.pdb or decoys//var/tmp/from_scwrl_1578455093_a.pdb.gz for input Trying /var/tmp/from_scwrl_1578455093_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1578455093_a.pdb or /var/tmp/from_scwrl_1578455093_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1578455093.pdb or /var/tmp/from_scwrl_1578455093_b.pdb or /var/tmp/from_scwrl_1578455093_a.pdb Error: no new SCWRL conformation added # naming current conformation CIRCLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_901728104.pdb -s /var/tmp/to_scwrl_901728104.seq -o /var/tmp/from_scwrl_901728104.pdb > /var/tmp/scwrl_901728104.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_901728104.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS3.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_729035771.pdb -s /var/tmp/to_scwrl_729035771.seq -o /var/tmp/from_scwrl_729035771.pdb > /var/tmp/scwrl_729035771.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_729035771.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS3-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS4.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1952848578.pdb -s /var/tmp/to_scwrl_1952848578.seq -o /var/tmp/from_scwrl_1952848578.pdb > /var/tmp/scwrl_1952848578.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1952848578.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS4-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CIRCLE_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2144746025.pdb -s /var/tmp/to_scwrl_2144746025.seq -o /var/tmp/from_scwrl_2144746025.pdb > /var/tmp/scwrl_2144746025.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2144746025.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS5-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1381358087.pdb -s /var/tmp/to_scwrl_1381358087.seq -o /var/tmp/from_scwrl_1381358087.pdb > /var/tmp/scwrl_1381358087.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1381358087.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS1-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1067576107.pdb -s /var/tmp/to_scwrl_1067576107.seq -o /var/tmp/from_scwrl_1067576107.pdb > /var/tmp/scwrl_1067576107.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1067576107.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS2-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_728112269.pdb -s /var/tmp/to_scwrl_728112269.seq -o /var/tmp/from_scwrl_728112269.pdb > /var/tmp/scwrl_728112269.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_728112269.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS3-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1098562587.pdb -s /var/tmp/to_scwrl_1098562587.seq -o /var/tmp/from_scwrl_1098562587.pdb > /var/tmp/scwrl_1098562587.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1098562587.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS4-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS5.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)S75.C and (T0301)K76.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CA only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CA only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CB only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CB only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CB only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CG only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CG only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CG only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CG only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.CD only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CD only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CD only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CD only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CD only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.CE only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.CE only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.CE only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.CE only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.CE only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.CE only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.NZ only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.O only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)K76.C only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.CA only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.CB only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.OG only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.O only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S77.C only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.CA only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.CB only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.OG only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.O only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)S78.C only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.N only 0.0000000e+00 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CA only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CB only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CG only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.CD only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.OE1 only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.NE2 only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.O only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)Q79.C only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.N only 0.0000000e+00 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CA only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CB only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CG only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.CD only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.O only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)P80.C only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.N only 0.0000000e+00 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.CA only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.O only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)G81.C only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.N only 0.0000000e+00 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CA only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CB only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CG only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CD2 only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.ND1 only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.CE1 only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.NE2 only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.O only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)H82.C only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.N only 0.0000000e+00 apart, marking (T0301)D83.N as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CA only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CB only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.CG only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.OD1 only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.OD2 only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.O only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)D83.C only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.C as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.O as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.OD2 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.OD1 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.CG as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.CB as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.CA as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)D83.N as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.NE2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.CE1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.ND1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.CD2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.CG as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)H82.N as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)G81.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)G81.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)G81.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)G81.N as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.CD as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.CG as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)P80.N as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.NE2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.OE1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.CD as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.CG as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)Q79.N as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S78.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S78.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S78.OG as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S78.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S78.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S78.N as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S77.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S77.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S77.OG as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S77.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S77.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)S77.N as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.NZ as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.CE as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.CD as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.CG as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)K76.N as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.N only 0.0000000e+00 apart, marking (T0301)V84.N as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CA only 0.0000000e+00 apart, marking (T0301)V84.CA as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CB only 0.0000000e+00 apart, marking (T0301)V84.CB as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CG1 only 0.0000000e+00 apart, marking (T0301)V84.CG1 as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.CG2 only 0.0000000e+00 apart, marking (T0301)V84.CG2 as missing WARNING: atoms too close: (T0301)V84.CG2 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.O only 0.0000000e+00 apart, marking (T0301)V84.O as missing WARNING: atoms too close: (T0301)V84.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CG2 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CG1 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)V84.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.OD2 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.OD1 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)D83.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.NE2 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CE1 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.ND1 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CD2 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)H82.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)G81.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CD and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)P80.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.NE2 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.OE1 and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CD and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)Q79.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.OG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S78.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.OG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S77.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.O and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.NZ and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CE and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CD and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CG and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CB and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.CA and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)K76.N and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing WARNING: atoms too close: (T0301)S75.C and (T0301)V84.C only 0.0000000e+00 apart, marking (T0301)V84.C as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1702849702.pdb -s /var/tmp/to_scwrl_1702849702.seq -o /var/tmp/from_scwrl_1702849702.pdb > /var/tmp/scwrl_1702849702.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1702849702.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS5-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2057612148.pdb -s /var/tmp/to_scwrl_2057612148.seq -o /var/tmp/from_scwrl_2057612148.pdb > /var/tmp/scwrl_2057612148.log Error: Couldn't open file /var/tmp/from_scwrl_2057612148.pdb or /var/tmp/from_scwrl_2057612148.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2057612148_b.pdb or decoys//var/tmp/from_scwrl_2057612148_b.pdb.gz for input Trying /var/tmp/from_scwrl_2057612148_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_2057612148_b.pdb or /var/tmp/from_scwrl_2057612148_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2057612148_a.pdb or decoys//var/tmp/from_scwrl_2057612148_a.pdb.gz for input Trying /var/tmp/from_scwrl_2057612148_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_2057612148_a.pdb or /var/tmp/from_scwrl_2057612148_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_2057612148.pdb or /var/tmp/from_scwrl_2057612148_b.pdb or /var/tmp/from_scwrl_2057612148_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS1-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_173934926.pdb -s /var/tmp/to_scwrl_173934926.seq -o /var/tmp/from_scwrl_173934926.pdb > /var/tmp/scwrl_173934926.log Error: Couldn't open file /var/tmp/from_scwrl_173934926.pdb or /var/tmp/from_scwrl_173934926.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_173934926_b.pdb or decoys//var/tmp/from_scwrl_173934926_b.pdb.gz for input Trying /var/tmp/from_scwrl_173934926_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_173934926_b.pdb or /var/tmp/from_scwrl_173934926_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_173934926_a.pdb or decoys//var/tmp/from_scwrl_173934926_a.pdb.gz for input Trying /var/tmp/from_scwrl_173934926_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_173934926_a.pdb or /var/tmp/from_scwrl_173934926_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_173934926.pdb or /var/tmp/from_scwrl_173934926_b.pdb or /var/tmp/from_scwrl_173934926_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS2-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_567324791.pdb -s /var/tmp/to_scwrl_567324791.seq -o /var/tmp/from_scwrl_567324791.pdb > /var/tmp/scwrl_567324791.log Error: Couldn't open file /var/tmp/from_scwrl_567324791.pdb or /var/tmp/from_scwrl_567324791.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_567324791_b.pdb or decoys//var/tmp/from_scwrl_567324791_b.pdb.gz for input Trying /var/tmp/from_scwrl_567324791_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_567324791_b.pdb or /var/tmp/from_scwrl_567324791_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_567324791_a.pdb or decoys//var/tmp/from_scwrl_567324791_a.pdb.gz for input Trying /var/tmp/from_scwrl_567324791_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_567324791_a.pdb or /var/tmp/from_scwrl_567324791_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_567324791.pdb or /var/tmp/from_scwrl_567324791_b.pdb or /var/tmp/from_scwrl_567324791_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS3-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_414607991.pdb -s /var/tmp/to_scwrl_414607991.seq -o /var/tmp/from_scwrl_414607991.pdb > /var/tmp/scwrl_414607991.log Error: Couldn't open file /var/tmp/from_scwrl_414607991.pdb or /var/tmp/from_scwrl_414607991.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_414607991_b.pdb or decoys//var/tmp/from_scwrl_414607991_b.pdb.gz for input Trying /var/tmp/from_scwrl_414607991_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_414607991_b.pdb or /var/tmp/from_scwrl_414607991_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_414607991_a.pdb or decoys//var/tmp/from_scwrl_414607991_a.pdb.gz for input Trying /var/tmp/from_scwrl_414607991_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_414607991_a.pdb or /var/tmp/from_scwrl_414607991_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_414607991.pdb or /var/tmp/from_scwrl_414607991_b.pdb or /var/tmp/from_scwrl_414607991_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS4-scwrl # ReadConformPDB reading from PDB file servers/Distill_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Distill_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_302504570.pdb -s /var/tmp/to_scwrl_302504570.seq -o /var/tmp/from_scwrl_302504570.pdb > /var/tmp/scwrl_302504570.log Error: Couldn't open file /var/tmp/from_scwrl_302504570.pdb or /var/tmp/from_scwrl_302504570.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_302504570_b.pdb or decoys//var/tmp/from_scwrl_302504570_b.pdb.gz for input Trying /var/tmp/from_scwrl_302504570_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_302504570_b.pdb or /var/tmp/from_scwrl_302504570_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_302504570_a.pdb or decoys//var/tmp/from_scwrl_302504570_a.pdb.gz for input Trying /var/tmp/from_scwrl_302504570_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_302504570_a.pdb or /var/tmp/from_scwrl_302504570_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_302504570.pdb or /var/tmp/from_scwrl_302504570_b.pdb or /var/tmp/from_scwrl_302504570_a.pdb Error: no new SCWRL conformation added # naming current conformation Distill_TS5-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1485732994.pdb -s /var/tmp/to_scwrl_1485732994.seq -o /var/tmp/from_scwrl_1485732994.pdb > /var/tmp/scwrl_1485732994.log sh: line 1: 21887 Killed scwrl3 -i /var/tmp/to_scwrl_1485732994.pdb -s /var/tmp/to_scwrl_1485732994.seq -o /var/tmp/from_scwrl_1485732994.pdb >/var/tmp/scwrl_1485732994.log Error: Couldn't open file /var/tmp/from_scwrl_1485732994.pdb or /var/tmp/from_scwrl_1485732994.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1485732994_b.pdb or decoys//var/tmp/from_scwrl_1485732994_b.pdb.gz for input Trying /var/tmp/from_scwrl_1485732994_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1485732994_b.pdb or /var/tmp/from_scwrl_1485732994_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1485732994_a.pdb or decoys//var/tmp/from_scwrl_1485732994_a.pdb.gz for input Trying /var/tmp/from_scwrl_1485732994_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1485732994_a.pdb or /var/tmp/from_scwrl_1485732994_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1485732994.pdb or /var/tmp/from_scwrl_1485732994_b.pdb or /var/tmp/from_scwrl_1485732994_a.pdb Error: no new SCWRL conformation added # naming current conformation FAMSD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_866922457.pdb -s /var/tmp/to_scwrl_866922457.seq -o /var/tmp/from_scwrl_866922457.pdb > /var/tmp/scwrl_866922457.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_866922457.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_557833794.pdb -s /var/tmp/to_scwrl_557833794.seq -o /var/tmp/from_scwrl_557833794.pdb > /var/tmp/scwrl_557833794.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_557833794.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS3-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1333738674.pdb -s /var/tmp/to_scwrl_1333738674.seq -o /var/tmp/from_scwrl_1333738674.pdb > /var/tmp/scwrl_1333738674.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1333738674.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS4-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FAMSD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2023467908.pdb -s /var/tmp/to_scwrl_2023467908.seq -o /var/tmp/from_scwrl_2023467908.pdb > /var/tmp/scwrl_2023467908.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2023467908.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS5-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_40015092.pdb -s /var/tmp/to_scwrl_40015092.seq -o /var/tmp/from_scwrl_40015092.pdb > /var/tmp/scwrl_40015092.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_40015092.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation FAMS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_421133308.pdb -s /var/tmp/to_scwrl_421133308.seq -o /var/tmp/from_scwrl_421133308.pdb > /var/tmp/scwrl_421133308.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_421133308.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS3.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FAMS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_127176309.pdb -s /var/tmp/to_scwrl_127176309.seq -o /var/tmp/from_scwrl_127176309.pdb > /var/tmp/scwrl_127176309.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_127176309.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS3-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FAMS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1728624063.pdb -s /var/tmp/to_scwrl_1728624063.seq -o /var/tmp/from_scwrl_1728624063.pdb > /var/tmp/scwrl_1728624063.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1728624063.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS4-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS5.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FAMS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1733074334.pdb -s /var/tmp/to_scwrl_1733074334.seq -o /var/tmp/from_scwrl_1733074334.pdb > /var/tmp/scwrl_1733074334.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1733074334.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS5-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2089117559.pdb -s /var/tmp/to_scwrl_2089117559.seq -o /var/tmp/from_scwrl_2089117559.pdb > /var/tmp/scwrl_2089117559.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2089117559.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS1-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS2.pdb.gz looking for model 1 # Found a chain break before 329 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_876126163.pdb -s /var/tmp/to_scwrl_876126163.seq -o /var/tmp/from_scwrl_876126163.pdb > /var/tmp/scwrl_876126163.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_876126163.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS2-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS3.pdb.gz looking for model 1 # Found a chain break before 349 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1879967688.pdb -s /var/tmp/to_scwrl_1879967688.seq -o /var/tmp/from_scwrl_1879967688.pdb > /var/tmp/scwrl_1879967688.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1879967688.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS3-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS4.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2099629589.pdb -s /var/tmp/to_scwrl_2099629589.seq -o /var/tmp/from_scwrl_2099629589.pdb > /var/tmp/scwrl_2099629589.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2099629589.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS4-scwrl # ReadConformPDB reading from PDB file servers/FOLDpro_TS5.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1489679712.pdb -s /var/tmp/to_scwrl_1489679712.seq -o /var/tmp/from_scwrl_1489679712.pdb > /var/tmp/scwrl_1489679712.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1489679712.pdb # conformation set from SCWRL output # naming current conformation FOLDpro_TS5-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1746629965.pdb -s /var/tmp/to_scwrl_1746629965.seq -o /var/tmp/from_scwrl_1746629965.pdb > /var/tmp/scwrl_1746629965.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1746629965.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL1-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1530601035.pdb -s /var/tmp/to_scwrl_1530601035.seq -o /var/tmp/from_scwrl_1530601035.pdb > /var/tmp/scwrl_1530601035.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1530601035.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_243924170.pdb -s /var/tmp/to_scwrl_243924170.seq -o /var/tmp/from_scwrl_243924170.pdb > /var/tmp/scwrl_243924170.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_243924170.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_328182089.pdb -s /var/tmp/to_scwrl_328182089.seq -o /var/tmp/from_scwrl_328182089.pdb > /var/tmp/scwrl_328182089.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_328182089.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL4-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL5.pdb.gz looking for model 1 Skipped atom 587, because occupancy 1.0000000e+00 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 589, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 591, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 593, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 595, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 597, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 599, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 601, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 603, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 605, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 607, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 609, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 751, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1223, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1225, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1227, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1229, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1231, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1233, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1235, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1237, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1239, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1241, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1243, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1245, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1247, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1249, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1251, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1253, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz Skipped atom 1255, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL5.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE1_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1335965966.pdb -s /var/tmp/to_scwrl_1335965966.seq -o /var/tmp/from_scwrl_1335965966.pdb > /var/tmp/scwrl_1335965966.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1335965966.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL5-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_241186548.pdb -s /var/tmp/to_scwrl_241186548.seq -o /var/tmp/from_scwrl_241186548.pdb > /var/tmp/scwrl_241186548.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_241186548.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL1-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1709540176.pdb -s /var/tmp/to_scwrl_1709540176.seq -o /var/tmp/from_scwrl_1709540176.pdb > /var/tmp/scwrl_1709540176.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1709540176.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_256058426.pdb -s /var/tmp/to_scwrl_256058426.seq -o /var/tmp/from_scwrl_256058426.pdb > /var/tmp/scwrl_256058426.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_256058426.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL4.pdb.gz looking for model 1 Skipped atom 587, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 589, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 591, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 593, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 595, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 597, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 599, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 601, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 603, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 605, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 607, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 609, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 751, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1223, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1225, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1227, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1229, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1231, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1233, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1235, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1237, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1239, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1241, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1243, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1245, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1247, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1249, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1251, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1253, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz Skipped atom 1255, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL4.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_969298818.pdb -s /var/tmp/to_scwrl_969298818.seq -o /var/tmp/from_scwrl_969298818.pdb > /var/tmp/scwrl_969298818.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_969298818.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL4-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FORTE2_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_660619117.pdb -s /var/tmp/to_scwrl_660619117.seq -o /var/tmp/from_scwrl_660619117.pdb > /var/tmp/scwrl_660619117.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_660619117.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL5-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS1.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1958908129.pdb -s /var/tmp/to_scwrl_1958908129.seq -o /var/tmp/from_scwrl_1958908129.pdb > /var/tmp/scwrl_1958908129.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1958908129.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS1-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS2.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_879427319.pdb -s /var/tmp/to_scwrl_879427319.seq -o /var/tmp/from_scwrl_879427319.pdb > /var/tmp/scwrl_879427319.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_879427319.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS2-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS3.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_834554043.pdb -s /var/tmp/to_scwrl_834554043.seq -o /var/tmp/from_scwrl_834554043.pdb > /var/tmp/scwrl_834554043.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_834554043.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS3-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS4.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_378749273.pdb -s /var/tmp/to_scwrl_378749273.seq -o /var/tmp/from_scwrl_378749273.pdb > /var/tmp/scwrl_378749273.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_378749273.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS4-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1294035309.pdb -s /var/tmp/to_scwrl_1294035309.seq -o /var/tmp/from_scwrl_1294035309.pdb > /var/tmp/scwrl_1294035309.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1294035309.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1137058612.pdb -s /var/tmp/to_scwrl_1137058612.seq -o /var/tmp/from_scwrl_1137058612.pdb > /var/tmp/scwrl_1137058612.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1137058612.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1864482267.pdb -s /var/tmp/to_scwrl_1864482267.seq -o /var/tmp/from_scwrl_1864482267.pdb > /var/tmp/scwrl_1864482267.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1864482267.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS2-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_13474119.pdb -s /var/tmp/to_scwrl_13474119.seq -o /var/tmp/from_scwrl_13474119.pdb > /var/tmp/scwrl_13474119.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_13474119.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS3-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1694892406.pdb -s /var/tmp/to_scwrl_1694892406.seq -o /var/tmp/from_scwrl_1694892406.pdb > /var/tmp/scwrl_1694892406.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1694892406.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS4-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1050737295.pdb -s /var/tmp/to_scwrl_1050737295.seq -o /var/tmp/from_scwrl_1050737295.pdb > /var/tmp/scwrl_1050737295.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1050737295.pdb # conformation set from SCWRL output # naming current conformation FUGMOD_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2036942027.pdb -s /var/tmp/to_scwrl_2036942027.seq -o /var/tmp/from_scwrl_2036942027.pdb > /var/tmp/scwrl_2036942027.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2036942027.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL1-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1734907498.pdb -s /var/tmp/to_scwrl_1734907498.seq -o /var/tmp/from_scwrl_1734907498.pdb > /var/tmp/scwrl_1734907498.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1734907498.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL2-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1471870602.pdb -s /var/tmp/to_scwrl_1471870602.seq -o /var/tmp/from_scwrl_1471870602.pdb > /var/tmp/scwrl_1471870602.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1471870602.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL3-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_16634690.pdb -s /var/tmp/to_scwrl_16634690.seq -o /var/tmp/from_scwrl_16634690.pdb > /var/tmp/scwrl_16634690.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_16634690.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL4-scwrl # ReadConformPDB reading from PDB file servers/FUGUE_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation FUGUE_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1316047914.pdb -s /var/tmp/to_scwrl_1316047914.seq -o /var/tmp/from_scwrl_1316047914.pdb > /var/tmp/scwrl_1316047914.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1316047914.pdb # conformation set from SCWRL output # naming current conformation FUGUE_AL5-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS1.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1057461290.pdb -s /var/tmp/to_scwrl_1057461290.seq -o /var/tmp/from_scwrl_1057461290.pdb > /var/tmp/scwrl_1057461290.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1057461290.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS1-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2105752249.pdb -s /var/tmp/to_scwrl_2105752249.seq -o /var/tmp/from_scwrl_2105752249.pdb > /var/tmp/scwrl_2105752249.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2105752249.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS2-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS3.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_44690430.pdb -s /var/tmp/to_scwrl_44690430.seq -o /var/tmp/from_scwrl_44690430.pdb > /var/tmp/scwrl_44690430.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_44690430.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS3-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS4.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_789945331.pdb -s /var/tmp/to_scwrl_789945331.seq -o /var/tmp/from_scwrl_789945331.pdb > /var/tmp/scwrl_789945331.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_789945331.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS4-scwrl # ReadConformPDB reading from PDB file servers/FUNCTION_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2057898191.pdb -s /var/tmp/to_scwrl_2057898191.seq -o /var/tmp/from_scwrl_2057898191.pdb > /var/tmp/scwrl_2057898191.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2057898191.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS5-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS1.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1534370143.pdb -s /var/tmp/to_scwrl_1534370143.seq -o /var/tmp/from_scwrl_1534370143.pdb > /var/tmp/scwrl_1534370143.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1534370143.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS1-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_389091649.pdb -s /var/tmp/to_scwrl_389091649.seq -o /var/tmp/from_scwrl_389091649.pdb > /var/tmp/scwrl_389091649.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_389091649.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS2-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS3.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1441015580.pdb -s /var/tmp/to_scwrl_1441015580.seq -o /var/tmp/from_scwrl_1441015580.pdb > /var/tmp/scwrl_1441015580.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1441015580.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS3-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS4.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1778294313.pdb -s /var/tmp/to_scwrl_1778294313.seq -o /var/tmp/from_scwrl_1778294313.pdb > /var/tmp/scwrl_1778294313.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1778294313.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS4-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS5.pdb.gz looking for model 1 # Found a chain break before 380 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_717273738.pdb -s /var/tmp/to_scwrl_717273738.seq -o /var/tmp/from_scwrl_717273738.pdb > /var/tmp/scwrl_717273738.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_717273738.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS5-scwrl # ReadConformPDB reading from PDB file servers/HHpred1_TS1.pdb.gz looking for model 1 # Found a chain break before 352 # copying to AlignedFragments data structure # naming current conformation HHpred1_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_629497900.pdb -s /var/tmp/to_scwrl_629497900.seq -o /var/tmp/from_scwrl_629497900.pdb > /var/tmp/scwrl_629497900.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_629497900.pdb # conformation set from SCWRL output # naming current conformation HHpred1_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred2_TS1.pdb.gz looking for model 1 # Found a chain break before 374 # copying to AlignedFragments data structure # naming current conformation HHpred2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2019480861.pdb -s /var/tmp/to_scwrl_2019480861.seq -o /var/tmp/from_scwrl_2019480861.pdb > /var/tmp/scwrl_2019480861.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2019480861.pdb # conformation set from SCWRL output # naming current conformation HHpred2_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred3_TS1.pdb.gz looking for model 1 # Found a chain break before 374 # copying to AlignedFragments data structure # naming current conformation HHpred3_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_279330267.pdb -s /var/tmp/to_scwrl_279330267.seq -o /var/tmp/from_scwrl_279330267.pdb > /var/tmp/scwrl_279330267.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_279330267.pdb # conformation set from SCWRL output # naming current conformation HHpred3_TS1-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_885556327.pdb -s /var/tmp/to_scwrl_885556327.seq -o /var/tmp/from_scwrl_885556327.pdb > /var/tmp/scwrl_885556327.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_885556327.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_841296032.pdb -s /var/tmp/to_scwrl_841296032.seq -o /var/tmp/from_scwrl_841296032.pdb > /var/tmp/scwrl_841296032.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_841296032.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_939949385.pdb -s /var/tmp/to_scwrl_939949385.seq -o /var/tmp/from_scwrl_939949385.pdb > /var/tmp/scwrl_939949385.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_939949385.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_696980809.pdb -s /var/tmp/to_scwrl_696980809.seq -o /var/tmp/from_scwrl_696980809.pdb > /var/tmp/scwrl_696980809.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_696980809.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Huber-Torda-Server_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1720723350.pdb -s /var/tmp/to_scwrl_1720723350.seq -o /var/tmp/from_scwrl_1720723350.pdb > /var/tmp/scwrl_1720723350.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1720723350.pdb # conformation set from SCWRL output # naming current conformation Huber-Torda-Server_TS5-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1774503427.pdb -s /var/tmp/to_scwrl_1774503427.seq -o /var/tmp/from_scwrl_1774503427.pdb > /var/tmp/scwrl_1774503427.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1774503427.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS1-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1075730081.pdb -s /var/tmp/to_scwrl_1075730081.seq -o /var/tmp/from_scwrl_1075730081.pdb > /var/tmp/scwrl_1075730081.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1075730081.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS2-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_867275014.pdb -s /var/tmp/to_scwrl_867275014.seq -o /var/tmp/from_scwrl_867275014.pdb > /var/tmp/scwrl_867275014.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_867275014.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS3-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_764078394.pdb -s /var/tmp/to_scwrl_764078394.seq -o /var/tmp/from_scwrl_764078394.pdb > /var/tmp/scwrl_764078394.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_764078394.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS4-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation LOOPP_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_792728702.pdb -s /var/tmp/to_scwrl_792728702.seq -o /var/tmp/from_scwrl_792728702.pdb > /var/tmp/scwrl_792728702.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_792728702.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS5-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_880749133.pdb -s /var/tmp/to_scwrl_880749133.seq -o /var/tmp/from_scwrl_880749133.pdb > /var/tmp/scwrl_880749133.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_880749133.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS2.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_311487153.pdb -s /var/tmp/to_scwrl_311487153.seq -o /var/tmp/from_scwrl_311487153.pdb > /var/tmp/scwrl_311487153.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_311487153.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS3.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1843465996.pdb -s /var/tmp/to_scwrl_1843465996.seq -o /var/tmp/from_scwrl_1843465996.pdb > /var/tmp/scwrl_1843465996.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1843465996.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS4.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_770207514.pdb -s /var/tmp/to_scwrl_770207514.seq -o /var/tmp/from_scwrl_770207514.pdb > /var/tmp/scwrl_770207514.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_770207514.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS5.pdb.gz looking for model 1 # Found a chain break before 336 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2046394652.pdb -s /var/tmp/to_scwrl_2046394652.seq -o /var/tmp/from_scwrl_2046394652.pdb > /var/tmp/scwrl_2046394652.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2046394652.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server_TS5-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1167852951.pdb -s /var/tmp/to_scwrl_1167852951.seq -o /var/tmp/from_scwrl_1167852951.pdb > /var/tmp/scwrl_1167852951.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1167852951.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS1-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS2.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_786842204.pdb -s /var/tmp/to_scwrl_786842204.seq -o /var/tmp/from_scwrl_786842204.pdb > /var/tmp/scwrl_786842204.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_786842204.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS2-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1214958919.pdb -s /var/tmp/to_scwrl_1214958919.seq -o /var/tmp/from_scwrl_1214958919.pdb > /var/tmp/scwrl_1214958919.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1214958919.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS3-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_77830595.pdb -s /var/tmp/to_scwrl_77830595.seq -o /var/tmp/from_scwrl_77830595.pdb > /var/tmp/scwrl_77830595.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_77830595.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS4-scwrl # ReadConformPDB reading from PDB file servers/MetaTasser_TS5.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_745110806.pdb -s /var/tmp/to_scwrl_745110806.seq -o /var/tmp/from_scwrl_745110806.pdb > /var/tmp/scwrl_745110806.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_745110806.pdb # conformation set from SCWRL output # naming current conformation MetaTasser_TS5-scwrl # ReadConformPDB reading from PDB file servers/NN_PUT_lab_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation NN_PUT_lab_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1259649350.pdb -s /var/tmp/to_scwrl_1259649350.seq -o /var/tmp/from_scwrl_1259649350.pdb > /var/tmp/scwrl_1259649350.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1259649350.pdb # conformation set from SCWRL output # naming current conformation NN_PUT_lab_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS1.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_867775926.pdb -s /var/tmp/to_scwrl_867775926.seq -o /var/tmp/from_scwrl_867775926.pdb > /var/tmp/scwrl_867775926.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_867775926.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS2.pdb.gz looking for model 1 WARNING: atom 1 has residue number 146 < previous residue 395 in servers/POMYSL_TS2.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_655525351.pdb -s /var/tmp/to_scwrl_655525351.seq -o /var/tmp/from_scwrl_655525351.pdb > /var/tmp/scwrl_655525351.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_655525351.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS2-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS3.pdb.gz looking for model 1 WARNING: atom 1 has residue number 6 < previous residue 390 in servers/POMYSL_TS3.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_646535847.pdb -s /var/tmp/to_scwrl_646535847.seq -o /var/tmp/from_scwrl_646535847.pdb > /var/tmp/scwrl_646535847.log Error: Couldn't open file /var/tmp/from_scwrl_646535847.pdb or /var/tmp/from_scwrl_646535847.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_646535847_b.pdb or decoys//var/tmp/from_scwrl_646535847_b.pdb.gz for input Trying /var/tmp/from_scwrl_646535847_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_646535847_b.pdb or /var/tmp/from_scwrl_646535847_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_646535847_a.pdb or decoys//var/tmp/from_scwrl_646535847_a.pdb.gz for input Trying /var/tmp/from_scwrl_646535847_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_646535847_a.pdb or /var/tmp/from_scwrl_646535847_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_646535847.pdb or /var/tmp/from_scwrl_646535847_b.pdb or /var/tmp/from_scwrl_646535847_a.pdb Error: no new SCWRL conformation added # naming current conformation POMYSL_TS3-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS4.pdb.gz looking for model 1 WARNING: atom 1 has residue number 24 < previous residue 395 in servers/POMYSL_TS4.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1256867575.pdb -s /var/tmp/to_scwrl_1256867575.seq -o /var/tmp/from_scwrl_1256867575.pdb > /var/tmp/scwrl_1256867575.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1256867575.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS4-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS5.pdb.gz looking for model 1 WARNING: atom 1 has residue number 20 < previous residue 395 in servers/POMYSL_TS5.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation POMYSL_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2096540931.pdb -s /var/tmp/to_scwrl_2096540931.seq -o /var/tmp/from_scwrl_2096540931.pdb > /var/tmp/scwrl_2096540931.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2096540931.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS1.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_277346513.pdb -s /var/tmp/to_scwrl_277346513.seq -o /var/tmp/from_scwrl_277346513.pdb > /var/tmp/scwrl_277346513.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_277346513.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS1-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS2.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1974141313.pdb -s /var/tmp/to_scwrl_1974141313.seq -o /var/tmp/from_scwrl_1974141313.pdb > /var/tmp/scwrl_1974141313.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1974141313.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS3.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_578555184.pdb -s /var/tmp/to_scwrl_578555184.seq -o /var/tmp/from_scwrl_578555184.pdb > /var/tmp/scwrl_578555184.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_578555184.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS3-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS4.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_149343727.pdb -s /var/tmp/to_scwrl_149343727.seq -o /var/tmp/from_scwrl_149343727.pdb > /var/tmp/scwrl_149343727.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_149343727.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_105987934.pdb -s /var/tmp/to_scwrl_105987934.seq -o /var/tmp/from_scwrl_105987934.pdb > /var/tmp/scwrl_105987934.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_105987934.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS1.pdb.gz looking for model 1 # Found a chain break before 368 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1464111510.pdb -s /var/tmp/to_scwrl_1464111510.seq -o /var/tmp/from_scwrl_1464111510.pdb > /var/tmp/scwrl_1464111510.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1464111510.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS1-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS2.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_990639760.pdb -s /var/tmp/to_scwrl_990639760.seq -o /var/tmp/from_scwrl_990639760.pdb > /var/tmp/scwrl_990639760.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_990639760.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS3.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1045937319.pdb -s /var/tmp/to_scwrl_1045937319.seq -o /var/tmp/from_scwrl_1045937319.pdb > /var/tmp/scwrl_1045937319.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1045937319.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS3-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS4.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_13608672.pdb -s /var/tmp/to_scwrl_13608672.seq -o /var/tmp/from_scwrl_13608672.pdb > /var/tmp/scwrl_13608672.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_13608672.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_563879463.pdb -s /var/tmp/to_scwrl_563879463.seq -o /var/tmp/from_scwrl_563879463.pdb > /var/tmp/scwrl_563879463.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_563879463.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS5-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_672957099.pdb -s /var/tmp/to_scwrl_672957099.seq -o /var/tmp/from_scwrl_672957099.pdb > /var/tmp/scwrl_672957099.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_672957099.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS1-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1089338753.pdb -s /var/tmp/to_scwrl_1089338753.seq -o /var/tmp/from_scwrl_1089338753.pdb > /var/tmp/scwrl_1089338753.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1089338753.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS2-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1431154476.pdb -s /var/tmp/to_scwrl_1431154476.seq -o /var/tmp/from_scwrl_1431154476.pdb > /var/tmp/scwrl_1431154476.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1431154476.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS3-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS4.pdb.gz looking for model 1 # Found a chain break before 332 # copying to AlignedFragments data structure # naming current conformation Pcons6_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1437035492.pdb -s /var/tmp/to_scwrl_1437035492.seq -o /var/tmp/from_scwrl_1437035492.pdb > /var/tmp/scwrl_1437035492.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1437035492.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS4-scwrl # ReadConformPDB reading from PDB file servers/Pcons6_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pcons6_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1882067455.pdb -s /var/tmp/to_scwrl_1882067455.seq -o /var/tmp/from_scwrl_1882067455.pdb > /var/tmp/scwrl_1882067455.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1882067455.pdb # conformation set from SCWRL output # naming current conformation Pcons6_TS5-scwrl # ReadConformPDB reading from PDB file servers/Phyre-1_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-1_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_164419963.pdb -s /var/tmp/to_scwrl_164419963.seq -o /var/tmp/from_scwrl_164419963.pdb > /var/tmp/scwrl_164419963.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_164419963.pdb # conformation set from SCWRL output # naming current conformation Phyre-1_TS1-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1748522646.pdb -s /var/tmp/to_scwrl_1748522646.seq -o /var/tmp/from_scwrl_1748522646.pdb > /var/tmp/scwrl_1748522646.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1748522646.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS1-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS2.pdb.gz looking for model 1 # Found a chain break before 393 # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1578049804.pdb -s /var/tmp/to_scwrl_1578049804.seq -o /var/tmp/from_scwrl_1578049804.pdb > /var/tmp/scwrl_1578049804.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1578049804.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS2-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_934627477.pdb -s /var/tmp/to_scwrl_934627477.seq -o /var/tmp/from_scwrl_934627477.pdb > /var/tmp/scwrl_934627477.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_934627477.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS3-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1647433651.pdb -s /var/tmp/to_scwrl_1647433651.seq -o /var/tmp/from_scwrl_1647433651.pdb > /var/tmp/scwrl_1647433651.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1647433651.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS4-scwrl # ReadConformPDB reading from PDB file servers/Phyre-2_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_598419110.pdb -s /var/tmp/to_scwrl_598419110.seq -o /var/tmp/from_scwrl_598419110.pdb > /var/tmp/scwrl_598419110.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_598419110.pdb # conformation set from SCWRL output # naming current conformation Phyre-2_TS5-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1721469680.pdb -s /var/tmp/to_scwrl_1721469680.seq -o /var/tmp/from_scwrl_1721469680.pdb > /var/tmp/scwrl_1721469680.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1721469680.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS1-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_714908924.pdb -s /var/tmp/to_scwrl_714908924.seq -o /var/tmp/from_scwrl_714908924.pdb > /var/tmp/scwrl_714908924.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_714908924.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS2-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS3.pdb.gz looking for model 1 # Found a chain break before 332 # copying to AlignedFragments data structure # naming current conformation Pmodeller6_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_676249705.pdb -s /var/tmp/to_scwrl_676249705.seq -o /var/tmp/from_scwrl_676249705.pdb > /var/tmp/scwrl_676249705.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_676249705.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS3-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_319096839.pdb -s /var/tmp/to_scwrl_319096839.seq -o /var/tmp/from_scwrl_319096839.pdb > /var/tmp/scwrl_319096839.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_319096839.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS4-scwrl # ReadConformPDB reading from PDB file servers/Pmodeller6_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1974558274.pdb -s /var/tmp/to_scwrl_1974558274.seq -o /var/tmp/from_scwrl_1974558274.pdb > /var/tmp/scwrl_1974558274.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1974558274.pdb # conformation set from SCWRL output # naming current conformation Pmodeller6_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS1.pdb.gz looking for model 1 # Found a chain break before 370 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1544025630.pdb -s /var/tmp/to_scwrl_1544025630.seq -o /var/tmp/from_scwrl_1544025630.pdb > /var/tmp/scwrl_1544025630.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1544025630.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS2.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_974622190.pdb -s /var/tmp/to_scwrl_974622190.seq -o /var/tmp/from_scwrl_974622190.pdb > /var/tmp/scwrl_974622190.log sh: line 1: 22291 Killed scwrl3 -i /var/tmp/to_scwrl_974622190.pdb -s /var/tmp/to_scwrl_974622190.seq -o /var/tmp/from_scwrl_974622190.pdb >/var/tmp/scwrl_974622190.log Error: Couldn't open file /var/tmp/from_scwrl_974622190.pdb or /var/tmp/from_scwrl_974622190.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_974622190_b.pdb or decoys//var/tmp/from_scwrl_974622190_b.pdb.gz for input Trying /var/tmp/from_scwrl_974622190_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_974622190_b.pdb or /var/tmp/from_scwrl_974622190_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_974622190_a.pdb or decoys//var/tmp/from_scwrl_974622190_a.pdb.gz for input Trying /var/tmp/from_scwrl_974622190_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_974622190_a.pdb or /var/tmp/from_scwrl_974622190_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_974622190.pdb or /var/tmp/from_scwrl_974622190_b.pdb or /var/tmp/from_scwrl_974622190_a.pdb Error: no new SCWRL conformation added # naming current conformation RAPTOR-ACE_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS3.pdb.gz looking for model 1 # Found a chain break before 373 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_473610474.pdb -s /var/tmp/to_scwrl_473610474.seq -o /var/tmp/from_scwrl_473610474.pdb > /var/tmp/scwrl_473610474.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_473610474.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS4.pdb.gz looking for model 1 # Found a chain break before 359 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_653409559.pdb -s /var/tmp/to_scwrl_653409559.seq -o /var/tmp/from_scwrl_653409559.pdb > /var/tmp/scwrl_653409559.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_653409559.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS5.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_923679474.pdb -s /var/tmp/to_scwrl_923679474.seq -o /var/tmp/from_scwrl_923679474.pdb > /var/tmp/scwrl_923679474.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_923679474.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS1.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_750956987.pdb -s /var/tmp/to_scwrl_750956987.seq -o /var/tmp/from_scwrl_750956987.pdb > /var/tmp/scwrl_750956987.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_750956987.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_480067226.pdb -s /var/tmp/to_scwrl_480067226.seq -o /var/tmp/from_scwrl_480067226.pdb > /var/tmp/scwrl_480067226.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_480067226.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1502234658.pdb -s /var/tmp/to_scwrl_1502234658.seq -o /var/tmp/from_scwrl_1502234658.pdb > /var/tmp/scwrl_1502234658.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1502234658.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS4.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_900300715.pdb -s /var/tmp/to_scwrl_900300715.seq -o /var/tmp/from_scwrl_900300715.pdb > /var/tmp/scwrl_900300715.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_900300715.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTORESS_TS5.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_586055160.pdb -s /var/tmp/to_scwrl_586055160.seq -o /var/tmp/from_scwrl_586055160.pdb > /var/tmp/scwrl_586055160.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_586055160.pdb # conformation set from SCWRL output # naming current conformation RAPTORESS_TS5-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS1.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_818862522.pdb -s /var/tmp/to_scwrl_818862522.seq -o /var/tmp/from_scwrl_818862522.pdb > /var/tmp/scwrl_818862522.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_818862522.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS1-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1890940474.pdb -s /var/tmp/to_scwrl_1890940474.seq -o /var/tmp/from_scwrl_1890940474.pdb > /var/tmp/scwrl_1890940474.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1890940474.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS3.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1631992478.pdb -s /var/tmp/to_scwrl_1631992478.seq -o /var/tmp/from_scwrl_1631992478.pdb > /var/tmp/scwrl_1631992478.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1631992478.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS3-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS4.pdb.gz looking for model 1 # Found a chain break before 376 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_832471195.pdb -s /var/tmp/to_scwrl_832471195.seq -o /var/tmp/from_scwrl_832471195.pdb > /var/tmp/scwrl_832471195.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_832471195.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS4-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR_TS5.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_307336290.pdb -s /var/tmp/to_scwrl_307336290.seq -o /var/tmp/from_scwrl_307336290.pdb > /var/tmp/scwrl_307336290.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_307336290.pdb # conformation set from SCWRL output # naming current conformation RAPTOR_TS5-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS1.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_157465930.pdb -s /var/tmp/to_scwrl_157465930.seq -o /var/tmp/from_scwrl_157465930.pdb > /var/tmp/scwrl_157465930.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_157465930.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS1-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS2.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1921809948.pdb -s /var/tmp/to_scwrl_1921809948.seq -o /var/tmp/from_scwrl_1921809948.pdb > /var/tmp/scwrl_1921809948.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1921809948.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS2-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS3.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1738490767.pdb -s /var/tmp/to_scwrl_1738490767.seq -o /var/tmp/from_scwrl_1738490767.pdb > /var/tmp/scwrl_1738490767.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1738490767.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS3-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS4.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1594501423.pdb -s /var/tmp/to_scwrl_1594501423.seq -o /var/tmp/from_scwrl_1594501423.pdb > /var/tmp/scwrl_1594501423.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1594501423.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS4-scwrl # ReadConformPDB reading from PDB file servers/ROBETTA_TS5.pdb.gz looking for model 1 # Found a chain break before 386 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1656393757.pdb -s /var/tmp/to_scwrl_1656393757.seq -o /var/tmp/from_scwrl_1656393757.pdb > /var/tmp/scwrl_1656393757.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1656393757.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1902910730.pdb -s /var/tmp/to_scwrl_1902910730.seq -o /var/tmp/from_scwrl_1902910730.pdb > /var/tmp/scwrl_1902910730.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1902910730.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL1-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1195540422.pdb -s /var/tmp/to_scwrl_1195540422.seq -o /var/tmp/from_scwrl_1195540422.pdb > /var/tmp/scwrl_1195540422.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1195540422.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL2-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1086959914.pdb -s /var/tmp/to_scwrl_1086959914.seq -o /var/tmp/from_scwrl_1086959914.pdb > /var/tmp/scwrl_1086959914.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1086959914.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL3-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_690054560.pdb -s /var/tmp/to_scwrl_690054560.seq -o /var/tmp/from_scwrl_690054560.pdb > /var/tmp/scwrl_690054560.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_690054560.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL4-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_695490427.pdb -s /var/tmp/to_scwrl_695490427.seq -o /var/tmp/from_scwrl_695490427.pdb > /var/tmp/scwrl_695490427.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_695490427.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1685379024.pdb -s /var/tmp/to_scwrl_1685379024.seq -o /var/tmp/from_scwrl_1685379024.pdb > /var/tmp/scwrl_1685379024.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1685379024.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL1-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_264040593.pdb -s /var/tmp/to_scwrl_264040593.seq -o /var/tmp/from_scwrl_264040593.pdb > /var/tmp/scwrl_264040593.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_264040593.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL2-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1410399350.pdb -s /var/tmp/to_scwrl_1410399350.seq -o /var/tmp/from_scwrl_1410399350.pdb > /var/tmp/scwrl_1410399350.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1410399350.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL3-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_214145082.pdb -s /var/tmp/to_scwrl_214145082.seq -o /var/tmp/from_scwrl_214145082.pdb > /var/tmp/scwrl_214145082.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_214145082.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL4-scwrl # ReadConformPDB reading from PDB file servers/SAM-T99_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM-T99_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_583137432.pdb -s /var/tmp/to_scwrl_583137432.seq -o /var/tmp/from_scwrl_583137432.pdb > /var/tmp/scwrl_583137432.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_583137432.pdb # conformation set from SCWRL output # naming current conformation SAM-T99_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS1.pdb.gz looking for model 1 # Found a chain break before 385 # copying to AlignedFragments data structure # naming current conformation SAM_T06_server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1237473978.pdb -s /var/tmp/to_scwrl_1237473978.seq -o /var/tmp/from_scwrl_1237473978.pdb > /var/tmp/scwrl_1237473978.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1237473978.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS1-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1758170713.pdb -s /var/tmp/to_scwrl_1758170713.seq -o /var/tmp/from_scwrl_1758170713.pdb > /var/tmp/scwrl_1758170713.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1758170713.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS2-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1557759622.pdb -s /var/tmp/to_scwrl_1557759622.seq -o /var/tmp/from_scwrl_1557759622.pdb > /var/tmp/scwrl_1557759622.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1557759622.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS3-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1711084452.pdb -s /var/tmp/to_scwrl_1711084452.seq -o /var/tmp/from_scwrl_1711084452.pdb > /var/tmp/scwrl_1711084452.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1711084452.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS4-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_264096625.pdb -s /var/tmp/to_scwrl_264096625.seq -o /var/tmp/from_scwrl_264096625.pdb > /var/tmp/scwrl_264096625.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_264096625.pdb # conformation set from SCWRL output # naming current conformation SAM_T06_server_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS1.pdb.gz looking for model 1 # Found a chain break before 391 # copying to AlignedFragments data structure # naming current conformation SP3_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_333955449.pdb -s /var/tmp/to_scwrl_333955449.seq -o /var/tmp/from_scwrl_333955449.pdb > /var/tmp/scwrl_333955449.log sh: line 1: 22440 Killed scwrl3 -i /var/tmp/to_scwrl_333955449.pdb -s /var/tmp/to_scwrl_333955449.seq -o /var/tmp/from_scwrl_333955449.pdb >/var/tmp/scwrl_333955449.log Error: Couldn't open file /var/tmp/from_scwrl_333955449.pdb or /var/tmp/from_scwrl_333955449.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_333955449_b.pdb or decoys//var/tmp/from_scwrl_333955449_b.pdb.gz for input Trying /var/tmp/from_scwrl_333955449_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_333955449_b.pdb or /var/tmp/from_scwrl_333955449_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_333955449_a.pdb or decoys//var/tmp/from_scwrl_333955449_a.pdb.gz for input Trying /var/tmp/from_scwrl_333955449_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_333955449_a.pdb or /var/tmp/from_scwrl_333955449_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_333955449.pdb or /var/tmp/from_scwrl_333955449_b.pdb or /var/tmp/from_scwrl_333955449_a.pdb Error: no new SCWRL conformation added # naming current conformation SP3_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS2.pdb.gz looking for model 1 # Found a chain break before 333 # copying to AlignedFragments data structure # naming current conformation SP3_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_314557793.pdb -s /var/tmp/to_scwrl_314557793.seq -o /var/tmp/from_scwrl_314557793.pdb > /var/tmp/scwrl_314557793.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_314557793.pdb # conformation set from SCWRL output # naming current conformation SP3_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS3.pdb.gz looking for model 1 # Found a chain break before 371 # copying to AlignedFragments data structure # naming current conformation SP3_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_744163851.pdb -s /var/tmp/to_scwrl_744163851.seq -o /var/tmp/from_scwrl_744163851.pdb > /var/tmp/scwrl_744163851.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_744163851.pdb # conformation set from SCWRL output # naming current conformation SP3_TS3-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS4.pdb.gz looking for model 1 # Found a chain break before 354 # copying to AlignedFragments data structure # naming current conformation SP3_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1836190107.pdb -s /var/tmp/to_scwrl_1836190107.seq -o /var/tmp/from_scwrl_1836190107.pdb > /var/tmp/scwrl_1836190107.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1836190107.pdb # conformation set from SCWRL output # naming current conformation SP3_TS4-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS5.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation SP3_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1214858507.pdb -s /var/tmp/to_scwrl_1214858507.seq -o /var/tmp/from_scwrl_1214858507.pdb > /var/tmp/scwrl_1214858507.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1214858507.pdb # conformation set from SCWRL output # naming current conformation SP3_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS1.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation SP4_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1330219010.pdb -s /var/tmp/to_scwrl_1330219010.seq -o /var/tmp/from_scwrl_1330219010.pdb > /var/tmp/scwrl_1330219010.log sh: line 1: 22509 Killed scwrl3 -i /var/tmp/to_scwrl_1330219010.pdb -s /var/tmp/to_scwrl_1330219010.seq -o /var/tmp/from_scwrl_1330219010.pdb >/var/tmp/scwrl_1330219010.log Error: Couldn't open file /var/tmp/from_scwrl_1330219010.pdb or /var/tmp/from_scwrl_1330219010.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1330219010_b.pdb or decoys//var/tmp/from_scwrl_1330219010_b.pdb.gz for input Trying /var/tmp/from_scwrl_1330219010_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1330219010_b.pdb or /var/tmp/from_scwrl_1330219010_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1330219010_a.pdb or decoys//var/tmp/from_scwrl_1330219010_a.pdb.gz for input Trying /var/tmp/from_scwrl_1330219010_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1330219010_a.pdb or /var/tmp/from_scwrl_1330219010_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1330219010.pdb or /var/tmp/from_scwrl_1330219010_b.pdb or /var/tmp/from_scwrl_1330219010_a.pdb Error: no new SCWRL conformation added # naming current conformation SP4_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS2.pdb.gz looking for model 1 # Found a chain break before 379 # copying to AlignedFragments data structure # naming current conformation SP4_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_507568983.pdb -s /var/tmp/to_scwrl_507568983.seq -o /var/tmp/from_scwrl_507568983.pdb > /var/tmp/scwrl_507568983.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_507568983.pdb # conformation set from SCWRL output # naming current conformation SP4_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS3.pdb.gz looking for model 1 # Found a chain break before 329 # copying to AlignedFragments data structure # naming current conformation SP4_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_958315335.pdb -s /var/tmp/to_scwrl_958315335.seq -o /var/tmp/from_scwrl_958315335.pdb > /var/tmp/scwrl_958315335.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_958315335.pdb # conformation set from SCWRL output # naming current conformation SP4_TS3-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS4.pdb.gz looking for model 1 # Found a chain break before 369 # copying to AlignedFragments data structure # naming current conformation SP4_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_814727842.pdb -s /var/tmp/to_scwrl_814727842.seq -o /var/tmp/from_scwrl_814727842.pdb > /var/tmp/scwrl_814727842.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_814727842.pdb # conformation set from SCWRL output # naming current conformation SP4_TS4-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS5.pdb.gz looking for model 1 # Found a chain break before 388 # copying to AlignedFragments data structure # naming current conformation SP4_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1340040177.pdb -s /var/tmp/to_scwrl_1340040177.seq -o /var/tmp/from_scwrl_1340040177.pdb > /var/tmp/scwrl_1340040177.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1340040177.pdb # conformation set from SCWRL output # naming current conformation SP4_TS5-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS1.pdb.gz looking for model 1 # Found a chain break before 337 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1265651624.pdb -s /var/tmp/to_scwrl_1265651624.seq -o /var/tmp/from_scwrl_1265651624.pdb > /var/tmp/scwrl_1265651624.log sh: line 1: 22578 Killed scwrl3 -i /var/tmp/to_scwrl_1265651624.pdb -s /var/tmp/to_scwrl_1265651624.seq -o /var/tmp/from_scwrl_1265651624.pdb >/var/tmp/scwrl_1265651624.log Error: Couldn't open file /var/tmp/from_scwrl_1265651624.pdb or /var/tmp/from_scwrl_1265651624.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1265651624_b.pdb or decoys//var/tmp/from_scwrl_1265651624_b.pdb.gz for input Trying /var/tmp/from_scwrl_1265651624_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1265651624_b.pdb or /var/tmp/from_scwrl_1265651624_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1265651624_a.pdb or decoys//var/tmp/from_scwrl_1265651624_a.pdb.gz for input Trying /var/tmp/from_scwrl_1265651624_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1265651624_a.pdb or /var/tmp/from_scwrl_1265651624_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1265651624.pdb or /var/tmp/from_scwrl_1265651624_b.pdb or /var/tmp/from_scwrl_1265651624_a.pdb Error: no new SCWRL conformation added # naming current conformation SPARKS2_TS1-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS2.pdb.gz looking for model 1 # Found a chain break before 367 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_972193773.pdb -s /var/tmp/to_scwrl_972193773.seq -o /var/tmp/from_scwrl_972193773.pdb > /var/tmp/scwrl_972193773.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_972193773.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS2-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS3.pdb.gz looking for model 1 # Found a chain break before 351 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1114366478.pdb -s /var/tmp/to_scwrl_1114366478.seq -o /var/tmp/from_scwrl_1114366478.pdb > /var/tmp/scwrl_1114366478.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1114366478.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS3-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS4.pdb.gz looking for model 1 # Found a chain break before 357 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_856658745.pdb -s /var/tmp/to_scwrl_856658745.seq -o /var/tmp/from_scwrl_856658745.pdb > /var/tmp/scwrl_856658745.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_856658745.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS4-scwrl # ReadConformPDB reading from PDB file servers/SPARKS2_TS5.pdb.gz looking for model 1 # Found a chain break before 394 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_419211549.pdb -s /var/tmp/to_scwrl_419211549.seq -o /var/tmp/from_scwrl_419211549.pdb > /var/tmp/scwrl_419211549.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_419211549.pdb # conformation set from SCWRL output # naming current conformation SPARKS2_TS5-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_623276589.pdb -s /var/tmp/to_scwrl_623276589.seq -o /var/tmp/from_scwrl_623276589.pdb > /var/tmp/scwrl_623276589.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_623276589.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_612085828.pdb -s /var/tmp/to_scwrl_612085828.seq -o /var/tmp/from_scwrl_612085828.pdb > /var/tmp/scwrl_612085828.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_612085828.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS2-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1614751971.pdb -s /var/tmp/to_scwrl_1614751971.seq -o /var/tmp/from_scwrl_1614751971.pdb > /var/tmp/scwrl_1614751971.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1614751971.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS3-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1710236504.pdb -s /var/tmp/to_scwrl_1710236504.seq -o /var/tmp/from_scwrl_1710236504.pdb > /var/tmp/scwrl_1710236504.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1710236504.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS4-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_expm_TS1.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)S50.CA and (T0301)H57.CA only 0.000 apart, marking (T0301)H57.CA as missing WARNING: atoms too close: (T0301)P51.CA and (T0301)I58.CA only 0.000 apart, marking (T0301)I58.CA as missing WARNING: atoms too close: (T0301)Y88.CA and (T0301)I93.CA only 0.000 apart, marking (T0301)I93.CA as missing WARNING: atoms too close: (T0301)G89.CA and (T0301)D94.CA only 0.000 apart, marking (T0301)D94.CA as missing WARNING: atoms too close: (T0301)V98.CA and (T0301)S101.CA only 0.000 apart, marking (T0301)S101.CA as missing WARNING: atoms too close: (T0301)D99.CA and (T0301)G102.CA only 0.000 apart, marking (T0301)D99.CA as missing WARNING: atoms too close: (T0301)F169.CA and (T0301)V175.CA only 0.000 apart, marking (T0301)V175.CA as missing WARNING: atoms too close: (T0301)P170.CA and (T0301)L176.CA only 0.000 apart, marking (T0301)L176.CA as missing WARNING: atoms too close: (T0301)A171.CA and (T0301)E177.CA only 0.000 apart, marking (T0301)E177.CA as missing WARNING: atoms too close: (T0301)S182.CA and (T0301)P193.CA only 0.000 apart, marking (T0301)P193.CA as missing WARNING: atoms too close: (T0301)D183.CA and (T0301)T194.CA only 0.000 apart, marking (T0301)T194.CA as missing WARNING: atoms too close: (T0301)D184.CA and (T0301)G195.CA only 0.000 apart, marking (T0301)D184.CA as missing WARNING: atoms too close: (T0301)E227.CA and (T0301)R231.CA only 0.000 apart, marking (T0301)R231.CA as missing WARNING: atoms too close: (T0301)I228.CA and (T0301)G232.CA only 0.000 apart, marking (T0301)I228.CA as missing WARNING: atoms too close: (T0301)T233.CA and (T0301)N240.CA only 0.000 apart, marking (T0301)N240.CA as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.N only 0.000 apart, marking (T0301)E234.CA as missing WARNING: atoms too close: (T0301)G241.N and (T0301)G241.CA only 0.000 apart, marking (T0301)G241.CA as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.CA only 0.000 apart, marking (T0301)G241.CA as missing WARNING: atoms too close: (T0301)G241.CA and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)G241.N and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)E234.CA and (T0301)G241.C only 0.000 apart, marking (T0301)G241.C as missing WARNING: atoms too close: (T0301)N240.CA and (T0301)D242.CA only 0.000 apart, marking (T0301)D242.CA as missing WARNING: atoms too close: (T0301)T233.CA and (T0301)D242.CA only 0.000 apart, marking (T0301)D242.CA as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_expm_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1302140387.pdb -s /var/tmp/to_scwrl_1302140387.seq -o /var/tmp/from_scwrl_1302140387.pdb > /var/tmp/scwrl_1302140387.log Error: Couldn't open file /var/tmp/from_scwrl_1302140387.pdb or /var/tmp/from_scwrl_1302140387.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1302140387_b.pdb or decoys//var/tmp/from_scwrl_1302140387_b.pdb.gz for input Trying /var/tmp/from_scwrl_1302140387_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1302140387_b.pdb or /var/tmp/from_scwrl_1302140387_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1302140387_a.pdb or decoys//var/tmp/from_scwrl_1302140387_a.pdb.gz for input Trying /var/tmp/from_scwrl_1302140387_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1302140387_a.pdb or /var/tmp/from_scwrl_1302140387_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1302140387.pdb or /var/tmp/from_scwrl_1302140387_b.pdb or /var/tmp/from_scwrl_1302140387_a.pdb Error: no new SCWRL conformation added # naming current conformation UNI-EID_expm_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_162758751.pdb -s /var/tmp/to_scwrl_162758751.seq -o /var/tmp/from_scwrl_162758751.pdb > /var/tmp/scwrl_162758751.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_162758751.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1248131881.pdb -s /var/tmp/to_scwrl_1248131881.seq -o /var/tmp/from_scwrl_1248131881.pdb > /var/tmp/scwrl_1248131881.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1248131881.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL2-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1566180980.pdb -s /var/tmp/to_scwrl_1566180980.seq -o /var/tmp/from_scwrl_1566180980.pdb > /var/tmp/scwrl_1566180980.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1566180980.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL3-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1573158101.pdb -s /var/tmp/to_scwrl_1573158101.seq -o /var/tmp/from_scwrl_1573158101.pdb > /var/tmp/scwrl_1573158101.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1573158101.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL4-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS1.pdb.gz looking for model 1 # Found a chain break before 381 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1462276964.pdb -s /var/tmp/to_scwrl_1462276964.seq -o /var/tmp/from_scwrl_1462276964.pdb > /var/tmp/scwrl_1462276964.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1462276964.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS1-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS2.pdb.gz looking for model 1 # Found a chain break before 375 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1834766.pdb -s /var/tmp/to_scwrl_1834766.seq -o /var/tmp/from_scwrl_1834766.pdb > /var/tmp/scwrl_1834766.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1834766.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS2-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS3.pdb.gz looking for model 1 # Found a chain break before 366 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_663148433.pdb -s /var/tmp/to_scwrl_663148433.seq -o /var/tmp/from_scwrl_663148433.pdb > /var/tmp/scwrl_663148433.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_663148433.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS3-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS4.pdb.gz looking for model 1 # Found a chain break before 366 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1072964031.pdb -s /var/tmp/to_scwrl_1072964031.seq -o /var/tmp/from_scwrl_1072964031.pdb > /var/tmp/scwrl_1072964031.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1072964031.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS4-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS5.pdb.gz looking for model 1 # Found a chain break before 378 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1559594388.pdb -s /var/tmp/to_scwrl_1559594388.seq -o /var/tmp/from_scwrl_1559594388.pdb > /var/tmp/scwrl_1559594388.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1559594388.pdb # conformation set from SCWRL output # naming current conformation Zhang-Server_TS5-scwrl # ReadConformPDB reading from PDB file servers/beautshot_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation beautshot_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_226749239.pdb -s /var/tmp/to_scwrl_226749239.seq -o /var/tmp/from_scwrl_226749239.pdb > /var/tmp/scwrl_226749239.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_226749239.pdb # conformation set from SCWRL output # naming current conformation beautshot_TS1-scwrl # ReadConformPDB reading from PDB file servers/beautshotbase_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation beautshotbase_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1337060655.pdb -s /var/tmp/to_scwrl_1337060655.seq -o /var/tmp/from_scwrl_1337060655.pdb > /var/tmp/scwrl_1337060655.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1337060655.pdb # conformation set from SCWRL output # naming current conformation beautshotbase_TS1-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1893549837.pdb -s /var/tmp/to_scwrl_1893549837.seq -o /var/tmp/from_scwrl_1893549837.pdb > /var/tmp/scwrl_1893549837.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1893549837.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL1-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_541307032.pdb -s /var/tmp/to_scwrl_541307032.seq -o /var/tmp/from_scwrl_541307032.pdb > /var/tmp/scwrl_541307032.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_541307032.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL2-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2081224507.pdb -s /var/tmp/to_scwrl_2081224507.seq -o /var/tmp/from_scwrl_2081224507.pdb > /var/tmp/scwrl_2081224507.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2081224507.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL3-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1582256298.pdb -s /var/tmp/to_scwrl_1582256298.seq -o /var/tmp/from_scwrl_1582256298.pdb > /var/tmp/scwrl_1582256298.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1582256298.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL4-scwrl # ReadConformPDB reading from PDB file servers/forecast-s_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation forecast-s_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1756165539.pdb -s /var/tmp/to_scwrl_1756165539.seq -o /var/tmp/from_scwrl_1756165539.pdb > /var/tmp/scwrl_1756165539.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1756165539.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL5-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1263959870.pdb -s /var/tmp/to_scwrl_1263959870.seq -o /var/tmp/from_scwrl_1263959870.pdb > /var/tmp/scwrl_1263959870.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1263959870.pdb # conformation set from SCWRL output # naming current conformation gtg_AL1-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2089825281.pdb -s /var/tmp/to_scwrl_2089825281.seq -o /var/tmp/from_scwrl_2089825281.pdb > /var/tmp/scwrl_2089825281.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2089825281.pdb # conformation set from SCWRL output # naming current conformation gtg_AL2-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_566997227.pdb -s /var/tmp/to_scwrl_566997227.seq -o /var/tmp/from_scwrl_566997227.pdb > /var/tmp/scwrl_566997227.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_566997227.pdb # conformation set from SCWRL output # naming current conformation gtg_AL3-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2078687713.pdb -s /var/tmp/to_scwrl_2078687713.seq -o /var/tmp/from_scwrl_2078687713.pdb > /var/tmp/scwrl_2078687713.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2078687713.pdb # conformation set from SCWRL output # naming current conformation gtg_AL4-scwrl # ReadConformPDB reading from PDB file servers/gtg_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation gtg_AL5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1282381811.pdb -s /var/tmp/to_scwrl_1282381811.seq -o /var/tmp/from_scwrl_1282381811.pdb > /var/tmp/scwrl_1282381811.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1282381811.pdb # conformation set from SCWRL output # naming current conformation gtg_AL5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS1.pdb.gz looking for model 1 # Found a chain break before 372 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1832648851.pdb -s /var/tmp/to_scwrl_1832648851.seq -o /var/tmp/from_scwrl_1832648851.pdb > /var/tmp/scwrl_1832648851.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1832648851.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS2.pdb.gz looking for model 1 # Found a chain break before 383 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_903397839.pdb -s /var/tmp/to_scwrl_903397839.seq -o /var/tmp/from_scwrl_903397839.pdb > /var/tmp/scwrl_903397839.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_903397839.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS3.pdb.gz looking for model 1 # Found a chain break before 334 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_249264643.pdb -s /var/tmp/to_scwrl_249264643.seq -o /var/tmp/from_scwrl_249264643.pdb > /var/tmp/scwrl_249264643.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_249264643.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS4.pdb.gz looking for model 1 # Found a chain break before 353 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_541823950.pdb -s /var/tmp/to_scwrl_541823950.seq -o /var/tmp/from_scwrl_541823950.pdb > /var/tmp/scwrl_541823950.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_541823950.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS5.pdb.gz looking for model 1 # Found a chain break before 323 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1322609387.pdb -s /var/tmp/to_scwrl_1322609387.seq -o /var/tmp/from_scwrl_1322609387.pdb > /var/tmp/scwrl_1322609387.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1322609387.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.2_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS1.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)Y230.O and (T0301)R231.N only 0.000 apart, marking (T0301)R231.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_872541233.pdb -s /var/tmp/to_scwrl_872541233.seq -o /var/tmp/from_scwrl_872541233.pdb > /var/tmp/scwrl_872541233.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_872541233.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS2.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)V203.O and (T0301)P204.N only 0.000 apart, marking (T0301)P204.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1153909777.pdb -s /var/tmp/to_scwrl_1153909777.seq -o /var/tmp/from_scwrl_1153909777.pdb > /var/tmp/scwrl_1153909777.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1153909777.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS3.pdb.gz looking for model 1 # Found a chain break before 392 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_789877712.pdb -s /var/tmp/to_scwrl_789877712.seq -o /var/tmp/from_scwrl_789877712.pdb > /var/tmp/scwrl_789877712.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_789877712.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS4.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)R305.O and (T0301)A306.N only 0.000 apart, marking (T0301)A306.N as missing WARNING: atoms too close: (T0301)H351.O and (T0301)P352.N only 0.000 apart, marking (T0301)P352.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_435294090.pdb -s /var/tmp/to_scwrl_435294090.seq -o /var/tmp/from_scwrl_435294090.pdb > /var/tmp/scwrl_435294090.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_435294090.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS5.pdb.gz looking for model 1 WARNING: atoms too close: (T0301)I7.O and (T0301)R8.N only 0.000 apart, marking (T0301)R8.N as missing WARNING: atoms too close: (T0301)I9.O and (T0301)P10.N only 0.000 apart, marking (T0301)P10.N as missing WARNING: atoms too close: (T0301)E27.O and (T0301)D28.N only 0.000 apart, marking (T0301)D28.N as missing WARNING: atoms too close: (T0301)P30.O and (T0301)E31.N only 0.000 apart, marking (T0301)E31.N as missing # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_308566519.pdb -s /var/tmp/to_scwrl_308566519.seq -o /var/tmp/from_scwrl_308566519.pdb > /var/tmp/scwrl_308566519.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_308566519.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_952636463.pdb -s /var/tmp/to_scwrl_952636463.seq -o /var/tmp/from_scwrl_952636463.pdb > /var/tmp/scwrl_952636463.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_952636463.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1683425971.pdb -s /var/tmp/to_scwrl_1683425971.seq -o /var/tmp/from_scwrl_1683425971.pdb > /var/tmp/scwrl_1683425971.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1683425971.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS2-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1874747499.pdb -s /var/tmp/to_scwrl_1874747499.seq -o /var/tmp/from_scwrl_1874747499.pdb > /var/tmp/scwrl_1874747499.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1874747499.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS3-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_378310917.pdb -s /var/tmp/to_scwrl_378310917.seq -o /var/tmp/from_scwrl_378310917.pdb > /var/tmp/scwrl_378310917.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_378310917.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS4-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_998219289.pdb -s /var/tmp/to_scwrl_998219289.seq -o /var/tmp/from_scwrl_998219289.pdb > /var/tmp/scwrl_998219289.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_998219289.pdb # conformation set from SCWRL output # naming current conformation karypis.srv_TS5-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS1.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1876582265.pdb -s /var/tmp/to_scwrl_1876582265.seq -o /var/tmp/from_scwrl_1876582265.pdb > /var/tmp/scwrl_1876582265.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1876582265.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS1-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS2.pdb.gz looking for model 1 # Found a chain break before 389 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1041459351.pdb -s /var/tmp/to_scwrl_1041459351.seq -o /var/tmp/from_scwrl_1041459351.pdb > /var/tmp/scwrl_1041459351.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1041459351.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS2-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS3.pdb.gz looking for model 1 # Found a chain break before 390 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_2071183319.pdb -s /var/tmp/to_scwrl_2071183319.seq -o /var/tmp/from_scwrl_2071183319.pdb > /var/tmp/scwrl_2071183319.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2071183319.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS3-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS4.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1288693006.pdb -s /var/tmp/to_scwrl_1288693006.seq -o /var/tmp/from_scwrl_1288693006.pdb > /var/tmp/scwrl_1288693006.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1288693006.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS4-scwrl # ReadConformPDB reading from PDB file servers/keasar-server_TS5.pdb.gz looking for model 1 # Found a chain break before 384 # copying to AlignedFragments data structure # naming current conformation keasar-server_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1268208589.pdb -s /var/tmp/to_scwrl_1268208589.seq -o /var/tmp/from_scwrl_1268208589.pdb > /var/tmp/scwrl_1268208589.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1268208589.pdb # conformation set from SCWRL output # naming current conformation keasar-server_TS5-scwrl # ReadConformPDB reading from PDB file servers/mGen-3D_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation mGen-3D_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1260760328.pdb -s /var/tmp/to_scwrl_1260760328.seq -o /var/tmp/from_scwrl_1260760328.pdb > /var/tmp/scwrl_1260760328.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1260760328.pdb # conformation set from SCWRL output # naming current conformation mGen-3D_TS1-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1034759198.pdb -s /var/tmp/to_scwrl_1034759198.seq -o /var/tmp/from_scwrl_1034759198.pdb > /var/tmp/scwrl_1034759198.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1034759198.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS1-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS2.pdb.gz looking for model 1 WARNING: atom 1 has residue number 5 < previous residue 395 in servers/nFOLD_TS2.pdb.gz # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS2 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1809515621.pdb -s /var/tmp/to_scwrl_1809515621.seq -o /var/tmp/from_scwrl_1809515621.pdb > /var/tmp/scwrl_1809515621.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1809515621.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS2-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS3 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1194501188.pdb -s /var/tmp/to_scwrl_1194501188.seq -o /var/tmp/from_scwrl_1194501188.pdb > /var/tmp/scwrl_1194501188.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1194501188.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS3-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS4 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_469531849.pdb -s /var/tmp/to_scwrl_469531849.seq -o /var/tmp/from_scwrl_469531849.pdb > /var/tmp/scwrl_469531849.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_469531849.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS4-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation nFOLD_TS5 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_1418197513.pdb -s /var/tmp/to_scwrl_1418197513.seq -o /var/tmp/from_scwrl_1418197513.pdb > /var/tmp/scwrl_1418197513.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1418197513.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS5-scwrl # ReadConformPDB reading from PDB file servers/panther2_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # naming current conformation panther2_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_310977412.pdb -s /var/tmp/to_scwrl_310977412.seq -o /var/tmp/from_scwrl_310977412.pdb > /var/tmp/scwrl_310977412.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_310977412.pdb # conformation set from SCWRL output # naming current conformation panther2_TS1-scwrl # ReadConformPDB reading from PDB file servers/shub_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0301 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation shub_TS1 # request to SCWRL produces command: ulimit -t 356 ; scwrl3 -i /var/tmp/to_scwrl_411873483.pdb -s /var/tmp/to_scwrl_411873483.seq -o /var/tmp/from_scwrl_411873483.pdb > /var/tmp/scwrl_411873483.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_411873483.pdb # conformation set from SCWRL output # naming current conformation shub_TS1-scwrl # command:CPU_time= 103.894 sec, elapsed time= 3166.75 sec) # command:# Prefix for output files set to decoys/ # command:# Will now start reporting costs to decoys/evaluate_2.rdb # command:# CostConform Warning: Couldn't open file decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot or decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot.gz for input Trying /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot # Reading spots from /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot shub_TS1-scwrl costs 0 real_cost = 188.172 shub_TS1 costs 0 real_cost = 190.96 panther2_TS1-scwrl costs 0 real_cost = 766.311 panther2_TS1 costs 0 real_cost = 773.781 nFOLD_TS5-scwrl costs 0 real_cost = 269.769 nFOLD_TS5 costs 0 real_cost = 367.612 nFOLD_TS4-scwrl costs 0 real_cost = 325.669 nFOLD_TS4 costs 0 real_cost = 409.608 nFOLD_TS3-scwrl costs 0 real_cost = 405.183 nFOLD_TS3 costs 0 real_cost = 491.454 nFOLD_TS2-scwrl costs 0 real_cost = 1022.07 nFOLD_TS2 costs 0 real_cost = 666.464 nFOLD_TS1-scwrl costs 0 real_cost = 307.576 nFOLD_TS1 costs 0 real_cost = 451.158 mGen-3D_TS1-scwrl costs 0 real_cost = 257.353 mGen-3D_TS1 costs 0 real_cost = 392.773 keasar-server_TS5-scwrl costs 0 real_cost = 244.797 keasar-server_TS5 costs 0 real_cost = 246.83 keasar-server_TS4-scwrl costs 0 real_cost = 269.744 keasar-server_TS4 costs 0 real_cost = 275.772 keasar-server_TS3-scwrl costs 0 real_cost = 126.535 keasar-server_TS3 costs 0 real_cost = 143.043 keasar-server_TS2-scwrl costs 0 real_cost = 246.244 keasar-server_TS2 costs 0 real_cost = 247.435 keasar-server_TS1-scwrl costs 0 real_cost = 193.75 keasar-server_TS1 costs 0 real_cost = 205.108 karypis.srv_TS5-scwrl costs 0 real_cost = 352.456 karypis.srv_TS5 costs 0 real_cost = 349.298 karypis.srv_TS4-scwrl costs 0 real_cost = 331.199 karypis.srv_TS4 costs 0 real_cost = 326.784 karypis.srv_TS3-scwrl costs 0 real_cost = 352.68 karypis.srv_TS3 costs 0 real_cost = 348.65 karypis.srv_TS2-scwrl costs 0 real_cost = 365.364 karypis.srv_TS2 costs 0 real_cost = 363.964 karypis.srv_TS1-scwrl costs 0 real_cost = 285.698 karypis.srv_TS1 costs 0 real_cost = 282.937 karypis.srv.4_TS5-scwrl costs 0 real_cost = 369.527 karypis.srv.4_TS5 costs 0 real_cost = 369.527 karypis.srv.4_TS4-scwrl costs 0 real_cost = 368.385 karypis.srv.4_TS4 costs 0 real_cost = 368.75 karypis.srv.4_TS3-scwrl costs 0 real_cost = 358.237 karypis.srv.4_TS3 costs 0 real_cost = 358.239 karypis.srv.4_TS2-scwrl costs 0 real_cost = 368.111 karypis.srv.4_TS2 costs 0 real_cost = 368.109 karypis.srv.4_TS1-scwrl costs 0 real_cost = 361.694 karypis.srv.4_TS1 costs 0 real_cost = 361.699 karypis.srv.2_TS5-scwrl costs 0 real_cost = 294.47 karypis.srv.2_TS5 costs 0 real_cost = 294.47 karypis.srv.2_TS4-scwrl costs 0 real_cost = 344.755 karypis.srv.2_TS4 costs 0 real_cost = 344.755 karypis.srv.2_TS3-scwrl costs 0 real_cost = 262.776 karypis.srv.2_TS3 costs 0 real_cost = 262.776 karypis.srv.2_TS2-scwrl costs 0 real_cost = 324.548 karypis.srv.2_TS2 costs 0 real_cost = 324.593 karypis.srv.2_TS1-scwrl costs 0 real_cost = 255.181 karypis.srv.2_TS1 costs 0 real_cost = 255.181 gtg_AL5-scwrl costs 0 real_cost = 839.198 gtg_AL5 costs 0 real_cost = 858.889 gtg_AL4-scwrl costs 0 real_cost = 845.043 gtg_AL4 costs 0 real_cost = 867.684 gtg_AL3-scwrl costs 0 real_cost = 725.615 gtg_AL3 costs 0 real_cost = 862.23 gtg_AL2-scwrl costs 0 real_cost = 837.233 gtg_AL2 costs 0 real_cost = 854.898 gtg_AL1-scwrl costs 0 real_cost = 829.643 gtg_AL1 costs 0 real_cost = 842.011 forecast-s_AL5-scwrl costs 0 real_cost = 707.754 forecast-s_AL5 costs 0 real_cost = 771.583 forecast-s_AL4-scwrl costs 0 real_cost = 687.158 forecast-s_AL4 costs 0 real_cost = 767.837 forecast-s_AL3-scwrl costs 0 real_cost = 878.244 forecast-s_AL3 costs 0 real_cost = 900.932 forecast-s_AL2-scwrl costs 0 real_cost = 815.183 forecast-s_AL2 costs 0 real_cost = 863.741 forecast-s_AL1-scwrl costs 0 real_cost = 744.466 forecast-s_AL1 costs 0 real_cost = 811.308 beautshotbase_TS1-scwrl costs 0 real_cost = 120.193 beautshotbase_TS1 costs 0 real_cost = 129.121 beautshot_TS1-scwrl costs 0 real_cost = 148.265 beautshot_TS1 costs 0 real_cost = 153.156 Zhang-Server_TS5-scwrl costs 0 real_cost = 116.278 Zhang-Server_TS5 costs 0 real_cost = 120.6 Zhang-Server_TS4-scwrl costs 0 real_cost = 148.308 Zhang-Server_TS4 costs 0 real_cost = 154.196 Zhang-Server_TS3-scwrl costs 0 real_cost = 202.874 Zhang-Server_TS3 costs 0 real_cost = 220.028 Zhang-Server_TS2-scwrl costs 0 real_cost = 58.2886 Zhang-Server_TS2 costs 0 real_cost = 62.1046 Zhang-Server_TS1-scwrl costs 0 real_cost = 79.4281 Zhang-Server_TS1 costs 0 real_cost = 82.0656 UNI-EID_sfst_AL4-scwrl costs 0 real_cost = 551.468 UNI-EID_sfst_AL4 costs 0 real_cost = 573.486 UNI-EID_sfst_AL3-scwrl costs 0 real_cost = 548.044 UNI-EID_sfst_AL3 costs 0 real_cost = 586.099 UNI-EID_sfst_AL2-scwrl costs 0 real_cost = 527.55 UNI-EID_sfst_AL2 costs 0 real_cost = 617.67 UNI-EID_sfst_AL1-scwrl costs 0 real_cost = 370.607 UNI-EID_sfst_AL1 costs 0 real_cost = 466.394 UNI-EID_expm_TS1-scwrl costs 0 real_cost = 331.806 UNI-EID_bnmx_TS4-scwrl costs 0 real_cost = 527.19 UNI-EID_bnmx_TS4 costs 0 real_cost = 631.895 UNI-EID_bnmx_TS3-scwrl costs 0 real_cost = 538.532 UNI-EID_bnmx_TS3 costs 0 real_cost = 663.969 UNI-EID_bnmx_TS2-scwrl costs 0 real_cost = 344.462 UNI-EID_bnmx_TS2 costs 0 real_cost = 488.172 UNI-EID_bnmx_TS1-scwrl costs 0 real_cost = 282.761 UNI-EID_bnmx_TS1 costs 0 real_cost = 405.7 SPARKS2_TS5-scwrl costs 0 real_cost = 197.984 SPARKS2_TS5 costs 0 real_cost = 199.335 SPARKS2_TS4-scwrl costs 0 real_cost = 230.188 SPARKS2_TS4 costs 0 real_cost = 232.224 SPARKS2_TS3-scwrl costs 0 real_cost = 186.974 SPARKS2_TS3 costs 0 real_cost = 189.812 SPARKS2_TS2-scwrl costs 0 real_cost = 120.672 SPARKS2_TS2 costs 0 real_cost = 117.512 SPARKS2_TS1-scwrl costs 0 real_cost = 156.855 SP4_TS5-scwrl costs 0 real_cost = 219.599 SP4_TS5 costs 0 real_cost = 226.735 SP4_TS4-scwrl costs 0 real_cost = 242.219 SP4_TS4 costs 0 real_cost = 240.282 SP4_TS3-scwrl costs 0 real_cost = 147.305 SP4_TS3 costs 0 real_cost = 146.683 SP4_TS2-scwrl costs 0 real_cost = 118.547 SP4_TS2 costs 0 real_cost = 122.741 SP4_TS1-scwrl costs 0 real_cost = 99.3447 SP3_TS5-scwrl costs 0 real_cost = 257.44 SP3_TS5 costs 0 real_cost = 266.367 SP3_TS4-scwrl costs 0 real_cost = 179.753 SP3_TS4 costs 0 real_cost = 183.514 SP3_TS3-scwrl costs 0 real_cost = 223.775 SP3_TS3 costs 0 real_cost = 227.831 SP3_TS2-scwrl costs 0 real_cost = 169.06 SP3_TS2 costs 0 real_cost = 171.155 SP3_TS1-scwrl costs 0 real_cost = 77.4649 SAM_T06_server_TS5-scwrl costs 0 real_cost = 396.158 SAM_T06_server_TS5 costs 0 real_cost = 348.661 SAM_T06_server_TS4-scwrl costs 0 real_cost = 409.226 SAM_T06_server_TS4 costs 0 real_cost = 349.549 SAM_T06_server_TS3-scwrl costs 0 real_cost = 492.138 SAM_T06_server_TS3 costs 0 real_cost = 403.353 SAM_T06_server_TS2-scwrl costs 0 real_cost = 362.65 SAM_T06_server_TS2 costs 0 real_cost = 279.227 SAM_T06_server_TS1-scwrl costs 0 real_cost = 141.819 SAM_T06_server_TS1 costs 0 real_cost = 145.871 SAM-T99_AL5-scwrl costs 0 real_cost = 565.703 SAM-T99_AL5 costs 0 real_cost = 649.686 SAM-T99_AL4-scwrl costs 0 real_cost = 676.694 SAM-T99_AL4 costs 0 real_cost = 695.22 SAM-T99_AL3-scwrl costs 0 real_cost = 662.621 SAM-T99_AL3 costs 0 real_cost = 678.911 SAM-T99_AL2-scwrl costs 0 real_cost = 664.9 SAM-T99_AL2 costs 0 real_cost = 679.742 SAM-T99_AL1-scwrl costs 0 real_cost = 668.131 SAM-T99_AL1 costs 0 real_cost = 693.303 SAM-T02_AL5-scwrl costs 0 real_cost = 390.004 SAM-T02_AL5 costs 0 real_cost = 498.061 SAM-T02_AL4-scwrl costs 0 real_cost = 381.378 SAM-T02_AL4 costs 0 real_cost = 496.137 SAM-T02_AL3-scwrl costs 0 real_cost = 394.467 SAM-T02_AL3 costs 0 real_cost = 497.376 SAM-T02_AL2-scwrl costs 0 real_cost = 410.291 SAM-T02_AL2 costs 0 real_cost = 512.048 SAM-T02_AL1-scwrl costs 0 real_cost = 330.417 SAM-T02_AL1 costs 0 real_cost = 472.596 ROBETTA_TS5-scwrl costs 0 real_cost = 135.328 ROBETTA_TS5 costs 0 real_cost = 135.998 ROBETTA_TS4-scwrl costs 0 real_cost = 162.249 ROBETTA_TS4 costs 0 real_cost = 163.656 ROBETTA_TS3-scwrl costs 0 real_cost = 149.062 ROBETTA_TS3 costs 0 real_cost = 148.639 ROBETTA_TS2-scwrl costs 0 real_cost = 124.884 ROBETTA_TS2 costs 0 real_cost = 122.771 ROBETTA_TS1-scwrl costs 0 real_cost = 144.921 ROBETTA_TS1 costs 0 real_cost = 144.728 RAPTOR_TS5-scwrl costs 0 real_cost = 146.158 RAPTOR_TS5 costs 0 real_cost = 145.12 RAPTOR_TS4-scwrl costs 0 real_cost = 111.207 RAPTOR_TS4 costs 0 real_cost = 121.234 RAPTOR_TS3-scwrl costs 0 real_cost = 150.778 RAPTOR_TS3 costs 0 real_cost = 156.427 RAPTOR_TS2-scwrl costs 0 real_cost = 177.79 RAPTOR_TS2 costs 0 real_cost = 178.853 RAPTOR_TS1-scwrl costs 0 real_cost = 74.7935 RAPTOR_TS1 costs 0 real_cost = 79.2917 RAPTORESS_TS5-scwrl costs 0 real_cost = 178.096 RAPTORESS_TS5 costs 0 real_cost = 186.82 RAPTORESS_TS4-scwrl costs 0 real_cost = 189.117 RAPTORESS_TS4 costs 0 real_cost = 198.448 RAPTORESS_TS3-scwrl costs 0 real_cost = 192.107 RAPTORESS_TS3 costs 0 real_cost = 199.934 RAPTORESS_TS2-scwrl costs 0 real_cost = 147.385 RAPTORESS_TS2 costs 0 real_cost = 150.147 RAPTORESS_TS1-scwrl costs 0 real_cost = 96.9988 RAPTORESS_TS1 costs 0 real_cost = 107.563 RAPTOR-ACE_TS5-scwrl costs 0 real_cost = 177.996 RAPTOR-ACE_TS5 costs 0 real_cost = 189.298 RAPTOR-ACE_TS4-scwrl costs 0 real_cost = 120.069 RAPTOR-ACE_TS4 costs 0 real_cost = 136.789 RAPTOR-ACE_TS3-scwrl costs 0 real_cost = 203.21 RAPTOR-ACE_TS3 costs 0 real_cost = 206.886 RAPTOR-ACE_TS2-scwrl costs 0 real_cost = 77.4649 RAPTOR-ACE_TS1-scwrl costs 0 real_cost = 73.7476 RAPTOR-ACE_TS1 costs 0 real_cost = 73.3362 Pmodeller6_TS5-scwrl costs 0 real_cost = 260.099 Pmodeller6_TS5 costs 0 real_cost = 258.257 Pmodeller6_TS4-scwrl costs 0 real_cost = 182.314 Pmodeller6_TS4 costs 0 real_cost = 182.861 Pmodeller6_TS3-scwrl costs 0 real_cost = 82.3506 Pmodeller6_TS3 costs 0 real_cost = 91.392 Pmodeller6_TS2-scwrl costs 0 real_cost = 206.281 Pmodeller6_TS2 costs 0 real_cost = 204.866 Pmodeller6_TS1-scwrl costs 0 real_cost = 213.799 Pmodeller6_TS1 costs 0 real_cost = 209.766 Phyre-2_TS5-scwrl costs 0 real_cost = 310.31 Phyre-2_TS5 costs 0 real_cost = 306.46 Phyre-2_TS4-scwrl costs 0 real_cost = 296.109 Phyre-2_TS4 costs 0 real_cost = 296.984 Phyre-2_TS3-scwrl costs 0 real_cost = 261.943 Phyre-2_TS3 costs 0 real_cost = 255.806 Phyre-2_TS2-scwrl costs 0 real_cost = 208.822 Phyre-2_TS2 costs 0 real_cost = 206.289 Phyre-2_TS1-scwrl costs 0 real_cost = 323.628 Phyre-2_TS1 costs 0 real_cost = 317.031 Phyre-1_TS1-scwrl costs 0 real_cost = 538.24 Phyre-1_TS1 costs 0 real_cost = 528.741 Pcons6_TS5-scwrl costs 0 real_cost = 172.449 Pcons6_TS5 costs 0 real_cost = 171.454 Pcons6_TS4-scwrl costs 0 real_cost = 82.3506 Pcons6_TS4 costs 0 real_cost = 91.392 Pcons6_TS3-scwrl costs 0 real_cost = 183.876 Pcons6_TS3 costs 0 real_cost = 180.876 Pcons6_TS2-scwrl costs 0 real_cost = 182.314 Pcons6_TS2 costs 0 real_cost = 182.861 Pcons6_TS1-scwrl costs 0 real_cost = 206.281 Pcons6_TS1 costs 0 real_cost = 204.866 PROTINFO_TS5-scwrl costs 0 real_cost = 223.765 PROTINFO_TS5 costs 0 real_cost = 221.962 PROTINFO_TS4-scwrl costs 0 real_cost = 267.401 PROTINFO_TS4 costs 0 real_cost = 263.055 PROTINFO_TS3-scwrl costs 0 real_cost = 125.206 PROTINFO_TS3 costs 0 real_cost = 124.282 PROTINFO_TS2-scwrl costs 0 real_cost = 268.47 PROTINFO_TS2 costs 0 real_cost = 269.381 PROTINFO_TS1-scwrl costs 0 real_cost = 209.522 PROTINFO_TS1 costs 0 real_cost = 208.299 PROTINFO-AB_TS5-scwrl costs 0 real_cost = 243.679 PROTINFO-AB_TS5 costs 0 real_cost = 238.079 PROTINFO-AB_TS4-scwrl costs 0 real_cost = 234.63 PROTINFO-AB_TS4 costs 0 real_cost = 234.878 PROTINFO-AB_TS3-scwrl costs 0 real_cost = 234.913 PROTINFO-AB_TS3 costs 0 real_cost = 240.267 PROTINFO-AB_TS2-scwrl costs 0 real_cost = 223.765 PROTINFO-AB_TS2 costs 0 real_cost = 221.962 PROTINFO-AB_TS1-scwrl costs 0 real_cost = 234.853 PROTINFO-AB_TS1 costs 0 real_cost = 242.586 POMYSL_TS5-scwrl costs 0 real_cost = 521.426 POMYSL_TS5 costs 0 real_cost = 492.09 POMYSL_TS4-scwrl costs 0 real_cost = 448.739 POMYSL_TS4 costs 0 real_cost = 435.552 POMYSL_TS3-scwrl costs 0 real_cost = 788.709 POMYSL_TS2-scwrl costs 0 real_cost = 446.958 POMYSL_TS2 costs 0 real_cost = 436.371 POMYSL_TS1-scwrl costs 0 real_cost = 354.477 POMYSL_TS1 costs 0 real_cost = 355.938 NN_PUT_lab_TS1-scwrl costs 0 real_cost = 331.012 NN_PUT_lab_TS1 costs 0 real_cost = 335.578 MetaTasser_TS5-scwrl costs 0 real_cost = 95.2209 MetaTasser_TS5 costs 0 real_cost = 98.6731 MetaTasser_TS4-scwrl costs 0 real_cost = 111.165 MetaTasser_TS4 costs 0 real_cost = 98.8676 MetaTasser_TS3-scwrl costs 0 real_cost = 80.1689 MetaTasser_TS3 costs 0 real_cost = 79.1179 MetaTasser_TS2-scwrl costs 0 real_cost = 84.4532 MetaTasser_TS2 costs 0 real_cost = 74.048 MetaTasser_TS1-scwrl costs 0 real_cost = 81.5576 MetaTasser_TS1 costs 0 real_cost = 88.976 Ma-OPUS-server_TS5-scwrl costs 0 real_cost = 274.125 Ma-OPUS-server_TS5 costs 0 real_cost = 273.641 Ma-OPUS-server_TS4-scwrl costs 0 real_cost = 365.731 Ma-OPUS-server_TS4 costs 0 real_cost = 365.675 Ma-OPUS-server_TS3-scwrl costs 0 real_cost = 84.9622 Ma-OPUS-server_TS3 costs 0 real_cost = 89.1323 Ma-OPUS-server_TS2-scwrl costs 0 real_cost = 99.7506 Ma-OPUS-server_TS2 costs 0 real_cost = 103.171 Ma-OPUS-server_TS1-scwrl costs 0 real_cost = 97.4721 Ma-OPUS-server_TS1 costs 0 real_cost = 107.894 LOOPP_TS5-scwrl costs 0 real_cost = 372.041 LOOPP_TS5 costs 0 real_cost = 369.132 LOOPP_TS4-scwrl costs 0 real_cost = 499.478 LOOPP_TS4 costs 0 real_cost = 496.906 LOOPP_TS3-scwrl costs 0 real_cost = 536.069 LOOPP_TS3 costs 0 real_cost = 534.185 LOOPP_TS2-scwrl costs 0 real_cost = 320.291 LOOPP_TS2 costs 0 real_cost = 319.441 LOOPP_TS1-scwrl costs 0 real_cost = 331.012 LOOPP_TS1 costs 0 real_cost = 335.578 Huber-Torda-Server_TS5-scwrl costs 0 real_cost = 681.038 Huber-Torda-Server_TS5 costs 0 real_cost = 714.783 Huber-Torda-Server_TS4-scwrl costs 0 real_cost = 601.877 Huber-Torda-Server_TS4 costs 0 real_cost = 666.488 Huber-Torda-Server_TS3-scwrl costs 0 real_cost = 761.988 Huber-Torda-Server_TS3 costs 0 real_cost = 758.014 Huber-Torda-Server_TS2-scwrl costs 0 real_cost = 860.823 Huber-Torda-Server_TS2 costs 0 real_cost = 854.874 Huber-Torda-Server_TS1-scwrl costs 0 real_cost = 708.967 Huber-Torda-Server_TS1 costs 0 real_cost = 751.049 HHpred3_TS1-scwrl costs 0 real_cost = 92.7449 HHpred3_TS1 costs 0 real_cost = 99.1814 HHpred2_TS1-scwrl costs 0 real_cost = 92.7449 HHpred2_TS1 costs 0 real_cost = 99.1814 HHpred1_TS1-scwrl costs 0 real_cost = 76.6494 HHpred1_TS1 costs 0 real_cost = 80.5616 GeneSilicoMetaServer_TS5-scwrl costs 0 real_cost = 338.111 GeneSilicoMetaServer_TS5 costs 0 real_cost = 338.895 GeneSilicoMetaServer_TS4-scwrl costs 0 real_cost = 96.0577 GeneSilicoMetaServer_TS4 costs 0 real_cost = 97.2276 GeneSilicoMetaServer_TS3-scwrl costs 0 real_cost = 216.649 GeneSilicoMetaServer_TS3 costs 0 real_cost = 216.921 GeneSilicoMetaServer_TS2-scwrl costs 0 real_cost = 300.969 GeneSilicoMetaServer_TS2 costs 0 real_cost = 297.925 GeneSilicoMetaServer_TS1-scwrl costs 0 real_cost = 108.86 GeneSilicoMetaServer_TS1 costs 0 real_cost = 115.19 FUNCTION_TS5-scwrl costs 0 real_cost = 192.163 FUNCTION_TS5 costs 0 real_cost = 194.687 FUNCTION_TS4-scwrl costs 0 real_cost = 182.51 FUNCTION_TS4 costs 0 real_cost = 187.613 FUNCTION_TS3-scwrl costs 0 real_cost = 251.684 FUNCTION_TS3 costs 0 real_cost = 249.672 FUNCTION_TS2-scwrl costs 0 real_cost = 139.183 FUNCTION_TS2 costs 0 real_cost = 142.452 FUNCTION_TS1-scwrl costs 0 real_cost = 58.2919 FUNCTION_TS1 costs 0 real_cost = 63.1805 FUGUE_AL5-scwrl costs 0 real_cost = 796.823 FUGUE_AL5 costs 0 real_cost = 837.607 FUGUE_AL4-scwrl costs 0 real_cost = 451.152 FUGUE_AL4 costs 0 real_cost = 676.25 FUGUE_AL3-scwrl costs 0 real_cost = 495.349 FUGUE_AL3 costs 0 real_cost = 675.939 FUGUE_AL2-scwrl costs 0 real_cost = 376.973 FUGUE_AL2 costs 0 real_cost = 543.548 FUGUE_AL1-scwrl costs 0 real_cost = 412.728 FUGUE_AL1 costs 0 real_cost = 572.403 FUGMOD_TS5-scwrl costs 0 real_cost = 775.749 FUGMOD_TS5 costs 0 real_cost = 771.54 FUGMOD_TS4-scwrl costs 0 real_cost = 379.341 FUGMOD_TS4 costs 0 real_cost = 381.622 FUGMOD_TS3-scwrl costs 0 real_cost = 340.513 FUGMOD_TS3 costs 0 real_cost = 338.395 FUGMOD_TS2-scwrl costs 0 real_cost = 201.308 FUGMOD_TS2 costs 0 real_cost = 205.176 FUGMOD_TS1-scwrl costs 0 real_cost = 298.552 FUGMOD_TS1 costs 0 real_cost = 301.738 FPSOLVER-SERVER_TS5-scwrl costs 0 real_cost = 335.483 FPSOLVER-SERVER_TS5 costs 0 real_cost = 340.413 FPSOLVER-SERVER_TS4-scwrl costs 0 real_cost = 299.029 FPSOLVER-SERVER_TS4 costs 0 real_cost = 310.352 FPSOLVER-SERVER_TS3-scwrl costs 0 real_cost = 349.743 FPSOLVER-SERVER_TS3 costs 0 real_cost = 349.757 FPSOLVER-SERVER_TS2-scwrl costs 0 real_cost = 338.788 FPSOLVER-SERVER_TS2 costs 0 real_cost = 344.842 FPSOLVER-SERVER_TS1-scwrl costs 0 real_cost = 298.852 FPSOLVER-SERVER_TS1 costs 0 real_cost = 316.306 FORTE2_AL5-scwrl costs 0 real_cost = 455.825 FORTE2_AL5 costs 0 real_cost = 654.783 FORTE2_AL4-scwrl costs 0 real_cost = 440.548 FORTE2_AL4 costs 0 real_cost = 662.141 FORTE2_AL3-scwrl costs 0 real_cost = 395.99 FORTE2_AL3 costs 0 real_cost = 552.11 FORTE2_AL2-scwrl costs 0 real_cost = 454.719 FORTE2_AL2 costs 0 real_cost = 647.749 FORTE2_AL1-scwrl costs 0 real_cost = 400.422 FORTE2_AL1 costs 0 real_cost = 651.364 FORTE1_AL5-scwrl costs 0 real_cost = 440.548 FORTE1_AL5 costs 0 real_cost = 662.141 FORTE1_AL4-scwrl costs 0 real_cost = 454.719 FORTE1_AL4 costs 0 real_cost = 647.749 FORTE1_AL3-scwrl costs 0 real_cost = 400.422 FORTE1_AL3 costs 0 real_cost = 651.364 FORTE1_AL2-scwrl costs 0 real_cost = 421.747 FORTE1_AL2 costs 0 real_cost = 654.646 FORTE1_AL1-scwrl costs 0 real_cost = 452.903 FORTE1_AL1 costs 0 real_cost = 609.7 FOLDpro_TS5-scwrl costs 0 real_cost = 265.278 FOLDpro_TS5 costs 0 real_cost = 270.219 FOLDpro_TS4-scwrl costs 0 real_cost = 355.834 FOLDpro_TS4 costs 0 real_cost = 356.198 FOLDpro_TS3-scwrl costs 0 real_cost = 347.723 FOLDpro_TS3 costs 0 real_cost = 347.671 FOLDpro_TS2-scwrl costs 0 real_cost = 366.108 FOLDpro_TS2 costs 0 real_cost = 366.216 FOLDpro_TS1-scwrl costs 0 real_cost = 356.803 FOLDpro_TS1 costs 0 real_cost = 356.795 FAMS_TS5-scwrl costs 0 real_cost = 138.497 FAMS_TS5 costs 0 real_cost = 142.338 FAMS_TS4-scwrl costs 0 real_cost = 192.163 FAMS_TS4 costs 0 real_cost = 194.687 FAMS_TS3-scwrl costs 0 real_cost = 139.183 FAMS_TS3 costs 0 real_cost = 142.452 FAMS_TS2-scwrl costs 0 real_cost = 79.8577 FAMS_TS2 costs 0 real_cost = 87.1571 FAMS_TS1-scwrl costs 0 real_cost = 119.883 FAMS_TS1 costs 0 real_cost = 127.635 FAMSD_TS5-scwrl costs 0 real_cost = 588.901 FAMSD_TS5 costs 0 real_cost = 604.42 FAMSD_TS4-scwrl costs 0 real_cost = 224.777 FAMSD_TS4 costs 0 real_cost = 228.837 FAMSD_TS3-scwrl costs 0 real_cost = 363.753 FAMSD_TS3 costs 0 real_cost = 375.329 FAMSD_TS2-scwrl costs 0 real_cost = 138.497 FAMSD_TS2 costs 0 real_cost = 142.338 FAMSD_TS1-scwrl costs 0 real_cost = 131.211 Distill_TS5-scwrl costs 0 real_cost = 748.521 Distill_TS4-scwrl costs 0 real_cost = 730.809 Distill_TS3-scwrl costs 0 real_cost = 747.867 Distill_TS2-scwrl costs 0 real_cost = 735.745 Distill_TS1-scwrl costs 0 real_cost = 747.908 CaspIta-FOX_TS5-scwrl costs 0 real_cost = 502.016 CaspIta-FOX_TS5 costs 0 real_cost = 484.903 CaspIta-FOX_TS4-scwrl costs 0 real_cost = 439.008 CaspIta-FOX_TS4 costs 0 real_cost = 423.603 CaspIta-FOX_TS3-scwrl costs 0 real_cost = 604.85 CaspIta-FOX_TS3 costs 0 real_cost = 585.992 CaspIta-FOX_TS2-scwrl costs 0 real_cost = 425.243 CaspIta-FOX_TS2 costs 0 real_cost = 438.537 CaspIta-FOX_TS1-scwrl costs 0 real_cost = 215.452 CaspIta-FOX_TS1 costs 0 real_cost = 209.36 CIRCLE_TS5-scwrl costs 0 real_cost = 235.285 CIRCLE_TS5 costs 0 real_cost = 234.412 CIRCLE_TS4-scwrl costs 0 real_cost = 84.7102 CIRCLE_TS4 costs 0 real_cost = 93.3237 CIRCLE_TS3-scwrl costs 0 real_cost = 138.497 CIRCLE_TS3 costs 0 real_cost = 142.338 CIRCLE_TS2-scwrl costs 0 real_cost = 79.8577 CIRCLE_TS2 costs 0 real_cost = 87.1571 CIRCLE_TS1-scwrl costs 0 real_cost = 131.211 Bilab-ENABLE_TS2-scwrl costs 0 real_cost = 197.035 Bilab-ENABLE_TS2 costs 0 real_cost = 197.035 Bilab-ENABLE_TS1-scwrl costs 0 real_cost = 292.768 Bilab-ENABLE_TS1 costs 0 real_cost = 292.446 BayesHH_TS1-scwrl costs 0 real_cost = 113.381 BayesHH_TS1 costs 0 real_cost = 117.316 ABIpro_TS5-scwrl costs 0 real_cost = 274.583 ABIpro_TS5 costs 0 real_cost = 273.735 ABIpro_TS4-scwrl costs 0 real_cost = 289.11 ABIpro_TS4 costs 0 real_cost = 289.11 ABIpro_TS3-scwrl costs 0 real_cost = 281.017 ABIpro_TS3 costs 0 real_cost = 281.017 ABIpro_TS2-scwrl costs 0 real_cost = 299.716 ABIpro_TS2 costs 0 real_cost = 299.508 ABIpro_TS1-scwrl costs 0 real_cost = 293.894 ABIpro_TS1 costs 0 real_cost = 293.894 3Dpro_TS5-scwrl costs 0 real_cost = 342.969 3Dpro_TS5 costs 0 real_cost = 342.345 3Dpro_TS4-scwrl costs 0 real_cost = 358.135 3Dpro_TS4 costs 0 real_cost = 358.08 3Dpro_TS3-scwrl costs 0 real_cost = 368.58 3Dpro_TS3 costs 0 real_cost = 371.737 3Dpro_TS2-scwrl costs 0 real_cost = 352.026 3Dpro_TS2 costs 0 real_cost = 351.816 3Dpro_TS1-scwrl costs 0 real_cost = 356.803 3Dpro_TS1 costs 0 real_cost = 356.795 3D-JIGSAW_TS5-scwrl costs 0 real_cost = 294.177 3D-JIGSAW_TS5 costs 0 real_cost = 295.26 3D-JIGSAW_TS4-scwrl costs 0 real_cost = 254.372 3D-JIGSAW_TS4 costs 0 real_cost = 263.381 3D-JIGSAW_TS3-scwrl costs 0 real_cost = 510.237 3D-JIGSAW_TS3 costs 0 real_cost = 509.607 3D-JIGSAW_TS2-scwrl costs 0 real_cost = 471.589 3D-JIGSAW_TS2 costs 0 real_cost = 471.97 3D-JIGSAW_TS1-scwrl costs 0 real_cost = 150.81 3D-JIGSAW_TS1 costs 0 real_cost = 157.595 3D-JIGSAW_RECOM_TS5-scwrl costs 0 real_cost = 366.066 3D-JIGSAW_RECOM_TS5 costs 0 real_cost = 364.34 3D-JIGSAW_RECOM_TS4-scwrl costs 0 real_cost = 377.125 3D-JIGSAW_RECOM_TS4 costs 0 real_cost = 374.766 3D-JIGSAW_RECOM_TS3-scwrl costs 0 real_cost = 139.13 3D-JIGSAW_RECOM_TS3 costs 0 real_cost = 137.739 3D-JIGSAW_RECOM_TS2-scwrl costs 0 real_cost = 366.783 3D-JIGSAW_RECOM_TS2 costs 0 real_cost = 360.598 3D-JIGSAW_RECOM_TS1-scwrl costs 0 real_cost = 366.713 3D-JIGSAW_RECOM_TS1 costs 0 real_cost = 364.12 3D-JIGSAW_POPULUS_TS5-scwrl costs 0 real_cost = 144.077 3D-JIGSAW_POPULUS_TS5 costs 0 real_cost = 141.077 3D-JIGSAW_POPULUS_TS4-scwrl costs 0 real_cost = 143.719 3D-JIGSAW_POPULUS_TS4 costs 0 real_cost = 140.722 3D-JIGSAW_POPULUS_TS3-scwrl costs 0 real_cost = 152.803 3D-JIGSAW_POPULUS_TS3 costs 0 real_cost = 149.803 3D-JIGSAW_POPULUS_TS2-scwrl costs 0 real_cost = 145.26 3D-JIGSAW_POPULUS_TS2 costs 0 real_cost = 142.26 3D-JIGSAW_POPULUS_TS1-scwrl costs 0 real_cost = 146.435 3D-JIGSAW_POPULUS_TS1 costs 0 real_cost = 143.435 salvageNewSheet.renum.pdb.gz costs 0 real_cost = 54.5451 chimera2.pdb.gz costs 0 real_cost = 89.4476 chimera1.pdb.gz costs 0 real_cost = 59.4562 chimera-many.pdb.gz costs 0 real_cost = 79.0101 cattedFile.renum.pdb.gz costs 0 real_cost = 136.217 T0301.try9-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 97.058 T0301.try9-opt2.pdb.gz costs 0 real_cost = 100.507 T0301.try9-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 92.0922 T0301.try9-opt2.gromacs0.pdb.gz costs 0 real_cost = 99.5024 T0301.try9-opt1.pdb.gz costs 0 real_cost = 106.025 T0301.try9-opt1-scwrl.pdb.gz costs 0 real_cost = 90.391 T0301.try8-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 135.634 T0301.try8-opt2.pdb.gz costs 0 real_cost = 133.379 T0301.try8-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 141.04 T0301.try8-opt2.gromacs0.pdb.gz costs 0 real_cost = 136.207 T0301.try8-opt1.pdb.gz costs 0 real_cost = 135.918 T0301.try8-opt1-scwrl.pdb.gz costs 0 real_cost = 137.278 T0301.try7-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 59.3846 T0301.try7-opt2.pdb.gz costs 0 real_cost = 58.4863 T0301.try7-opt2.gromacs0.pdb.gz costs 0 real_cost = 57.2841 T0301.try7-opt1.pdb.gz costs 0 real_cost = 59.4562 T0301.try7-opt1-scwrl.pdb.gz costs 0 real_cost = 54.4081 T0301.try6-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 60.2611 T0301.try6-opt2.pdb.gz costs 0 real_cost = 59.4033 T0301.try6-opt2.gromacs0.pdb.gz costs 0 real_cost = 55.3351 T0301.try6-opt1.pdb.gz costs 0 real_cost = 60.2589 T0301.try6-opt1-scwrl.pdb.gz costs 0 real_cost = 58.4612 T0301.try5-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 57.7138 T0301.try5-opt2.pdb.gz costs 0 real_cost = 60.2011 T0301.try5-opt2.gromacs0.pdb.gz costs 0 real_cost = 56.0703 T0301.try5-opt1.pdb.gz costs 0 real_cost = 59.1521 T0301.try5-opt1-scwrl.pdb.gz costs 0 real_cost = 56.1221 T0301.try4-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 239.731 T0301.try4-opt2.pdb.gz costs 0 real_cost = 239.374 T0301.try4-opt2.gromacs0.pdb.gz costs 0 real_cost = 240.96 T0301.try4-opt1.pdb.gz costs 0 real_cost = 248.57 T0301.try4-opt1-scwrl.pdb.gz costs 0 real_cost = 248.234 T0301.try3-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 96.9098 T0301.try3-opt2.pdb.gz costs 0 real_cost = 96.7871 T0301.try3-opt2.gromacs0.pdb.gz costs 0 real_cost = 97.5023 T0301.try3-opt1.pdb.gz costs 0 real_cost = 101.324 T0301.try3-opt1-scwrl.pdb.gz costs 0 real_cost = 104.573 T0301.try2-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 63.9188 T0301.try2-opt2.pdb.gz costs 0 real_cost = 63.0773 T0301.try2-opt2.gromacs0.pdb.gz costs 0 real_cost = 63.4313 T0301.try2-opt1.pdb.gz costs 0 real_cost = 60.5263 T0301.try2-opt1-scwrl.pdb.gz costs 0 real_cost = 58.6622 T0301.try16-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 214.898 T0301.try16-opt2.pdb.gz costs 0 real_cost = 214.364 T0301.try16-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 215.372 T0301.try16-opt2.gromacs0.pdb.gz costs 0 real_cost = 218.602 T0301.try16-opt1.pdb.gz costs 0 real_cost = 215.713 T0301.try16-opt1-scwrl.pdb.gz costs 0 real_cost = 215.506 T0301.try15-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 209.782 T0301.try15-opt2.pdb.gz costs 0 real_cost = 206.109 T0301.try15-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 204.876 T0301.try15-opt2.gromacs0.pdb.gz costs 0 real_cost = 204.889 T0301.try15-opt1.pdb.gz costs 0 real_cost = 204.159 T0301.try15-opt1-scwrl.pdb.gz costs 0 real_cost = 204.626 T0301.try14-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 137.637 T0301.try14-opt2.pdb.gz costs 0 real_cost = 139.229 T0301.try14-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 139.735 T0301.try14-opt2.gromacs0.pdb.gz costs 0 real_cost = 139.855 T0301.try14-opt1.pdb.gz costs 0 real_cost = 138.235 T0301.try14-opt1-scwrl.pdb.gz costs 0 real_cost = 132.449 T0301.try13-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 54.6351 T0301.try13-opt2.pdb.gz costs 0 real_cost = 56.4933 T0301.try13-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 57.6456 T0301.try13-opt2.gromacs0.pdb.gz costs 0 real_cost = 57.8094 T0301.try13-opt1.pdb.gz costs 0 real_cost = 54.192 T0301.try13-opt1-scwrl.pdb.gz costs 0 real_cost = 50.6362 T0301.try12-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 135.423 T0301.try12-opt2.pdb.gz costs 0 real_cost = 131.977 T0301.try12-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 140.832 T0301.try12-opt2.gromacs0.pdb.gz costs 0 real_cost = 137.691 T0301.try12-opt1.pdb.gz costs 0 real_cost = 131.788 T0301.try12-opt1-scwrl.pdb.gz costs 0 real_cost = 130.777 T0301.try11-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 106.219 T0301.try11-opt2.pdb.gz costs 0 real_cost = 106.398 T0301.try11-opt2.gromacs0.repack-nonPC.pdb.gz costs 0 real_cost = 110.067 T0301.try11-opt2.gromacs0.pdb.gz costs 0 real_cost = 109.482 T0301.try11-opt1.pdb.gz costs 0 real_cost = 110.503 T0301.try11-opt1-scwrl.pdb.gz costs 0 real_cost = 109.877 T0301.try10-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 61.5267 T0301.try10-opt2.pdb.gz costs 0 real_cost = 59.5627 T0301.try10-opt1.pdb.gz costs 0 real_cost = 63.7472 T0301.try10-opt1-scwrl.pdb.gz costs 0 real_cost = 59.5187 T0301.try1-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 57.7612 T0301.try1-opt2.pdb.gz costs 0 real_cost = 59.4729 T0301.try1-opt2.gromacs0.pdb.gz costs 0 real_cost = 58.2854 T0301.try1-opt1.pdb.gz costs 0 real_cost = 62.4157 T0301.try1-opt1-scwrl.pdb.gz costs 0 real_cost = 61.9868 ../model5.ts-submitted costs 0 real_cost = 366.182 ../model4.ts-submitted costs 0 real_cost = 1000.67 ../model3.ts-submitted costs 0 real_cost = 92.0883 ../model2.ts-submitted costs 0 real_cost = 141.114 ../model1.ts-submitted costs 0 real_cost = 58.3999 align5 costs 0 real_cost = 411.739 align4 costs 0 real_cost = 323.378 align3 costs 0 real_cost = 282.092 align2 costs 0 real_cost = 341.146 align1 costs 0 real_cost = 393.835 T0301.try1-opt2.pdb costs 0 real_cost = 59.4718 model5-scwrl costs 0 real_cost = 370.348 model5.ts-submitted costs 0 real_cost = 366.182 model4-scwrl costs 0 real_cost = 1002.27 model4.ts-submitted costs 0 real_cost = 1000.67 model3-scwrl costs 0 real_cost = 87.2624 model3.ts-submitted costs 0 real_cost = 92.0883 model2-scwrl costs 0 real_cost = 138.81 model2.ts-submitted costs 0 real_cost = 141.114 model1-scwrl costs 0 real_cost = 55.3385 model1.ts-submitted costs 0 real_cost = 58.3956 T0301_2.real.pdb costs 0 real_cost = -576.4 # command:CPU_time= 855.179 sec, elapsed time= 3918.26 sec) # command:rm -f sort.tmp /projects/compbio/bin/sorttbl real_cost < decoys/evaluate_2.rdb > sort.tmp mv -f sort.tmp decoys/evaluate_2.rdb mv -f decoys/evaluate_2.pretty decoys/evaluate_2.pretty.old mv: cannot stat `decoys/evaluate_2.pretty': No such file or directory make: [decoys/evaluate_2.pretty] Error 1 (ignored) /projects/compbio/experiments/protein-predict/casp7/scripts/prettyscore -terse -targpfx -decpoint < decoys/evaluate_2.rdb > decoys/evaluate_2.pretty rm decoys/evaluate_2.rdb