make[1]: Entering directory `/projects/compbio/experiments/protein-predict/casp7/T0306' /projects/compbio/experiments/protein-predict/casp7/starter-directory/Make.main:725: SECONDARY_TARGET = T0306.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/T0306.} ;\ 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.anglevector.rdb sed -e s/XXX0000/T0306/ -e s/START_COL/1/ \ -e s/COSTFCN/anglevector/ \ -e s/_domain// \ -e s/read-pdb/read-pdb+servers/ \ -e s/REAL_PDB/2hd3A/ \ < /projects/compbio/experiments/protein-predict/casp7/starter-directory/evaluate.under \ | nice -2 /cse/grads/jarchie/projects/cvs/karplus/undertaker/undertaker # command:# Seed set to 1183279587 # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/atoms-inputs/ # command:# reading monomeric-50pc.atoms # #computed average backbone with maximum peptide_sq_deviance = 0.002 # computed average trans backbone unit from 8101 examples # computed average cis backbone unit from 20 examples # computed average trans backbone unit before proline from 332 examples # trans (non-proline) backbone unit: # CA= -2.2101 1.0129 -0.0033 # O= -0.1508 2.2440 0.0016 # C= -0.6897 1.1364 -0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4583 -0.0000 -0.0000 # cis backbone unit: # CA= -0.1438 2.4522 0.0007 # O= -2.0283 0.9702 0.0005 # C= -0.8017 1.0759 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4664 -0.0000 0.0000 # trans backbone unit before proline: # CA= -2.2110 1.0636 -0.0014 # O= -0.1234 2.2469 0.0075 # C= -0.6877 1.1518 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4665 0.0000 0.0000 # After reading monomeric-50pc.atoms have 448 chains in training database # Count of chains,residues,atoms: 448,112605,876684 # 111048 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 685 # 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= 7.048 sec, elapsed time= 7.100 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 5.000 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 6.500 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 6.500 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 6.500 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 9.650 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 8.900 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 8.000 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 10.000 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 12.000 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= 7.133 sec, elapsed time= 7.202 sec. # command:# Prefix for input files set to # command:# Making conformation for sequence T0306 numbered 1 through 95 Created new target T0306 from T0306.a2m # command:# command:# No conformations to remove in PopConform # command:# cleared Id set # command:# command:2hd3A expands to /projects/compbio/data/pdb/2hd3.pdb.gz 2hd3A: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 96 residues and 702 atoms. # command:# Saving current conformation as real # command:# Prefix for output files set to decoys/ # command:# SetRealCost created real_cost = # ( 50.000 * real_hbond + 50.000 * real_hbond_u + 50.000 * decoy_hbond + 50.000 * decoy_hbond_u + 10.000 * real_NO_hbond + 10.000 * real_NO_hbond_u + 10.000 * decoy_NO_hbond + 10.000 * decoy_NO_hbond_u + 10.000 * knot + 200.000 * clens + 0.000 * rmsd + 35.000 * log_rmsd + 0.000 * rmsd_ca + 30.000 * log_rmsd_ca + 1.000 * GDT + 1.000 * smooth_GDT + 0.200 * missing_atoms ) # command:# SetCost created cost = # ) # command:# reading script from file anglevector.costfcn # Prefix for input files set to /projects/compbio/lib/alphabet/ # Read 2 alphabets from anglevector.alphabet # Prefix for input files set to # CreateCombinedNNet created CombinedNNet bys_t2k # CreateCombinedNNet created CombinedNNet bys_t04 # CreateCombinedNNet created CombinedNNet bys_t06 # CreateCombinedNNet created CombinedNNet bys_mean # created predicted AngleVectorPredCostFcn pred_bys_t2k # created predicted AngleVectorPredCostFcn pred_bys_t04 # created predicted AngleVectorPredCostFcn pred_bys_t06 # created predicted AngleVectorPredCostFcn pred_bys_mean # CreateCombinedNNet created CombinedNNet pb_t2k # CreateCombinedNNet created CombinedNNet pb_t04 # CreateCombinedNNet created CombinedNNet pb_t06 # CreateCombinedNNet created CombinedNNet pb_mean # created predicted AngleVectorPredCostFcn pred_pb_t2k # created predicted AngleVectorPredCostFcn pred_pb_t04 # created predicted AngleVectorPredCostFcn pred_pb_t06 # created predicted AngleVectorPredCostFcn pred_pb_mean # SetCost created cost = # ( 5.000 * bystroff + 5.000 * pred_bys_t2k + 5.000 * pred_bys_t04 + 5.000 * pred_bys_t06 + 5.000 * pred_bys_mean + 5.000 * pred_pb_t2k + 5.000 * pred_pb_t04 + 5.000 * pred_pb_t06 + 5.000 * pred_pb_mean ) # command:CPU_time= 10.218 sec, elapsed time= 10.414 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 89 # copying to AlignedFragments data structure # command:Warning: Couldn't open file decoys/model1.gdt for output # fraction of real conformation used = 1.000 # GDT_score = -19.737 # GDT_score(maxd=8.000,maxw=2.900)= -17.068 # GDT_score(maxd=8.000,maxw=3.200)= -16.356 # GDT_score(maxd=8.000,maxw=3.500)= -15.728 # GDT_score(maxd=10.000,maxw=3.800)= -18.427 # GDT_score(maxd=10.000,maxw=4.000)= -17.927 # GDT_score(maxd=10.000,maxw=4.200)= -17.474 # GDT_score(maxd=12.000,maxw=4.300)= -20.550 # GDT_score(maxd=12.000,maxw=4.500)= -20.011 # GDT_score(maxd=12.000,maxw=4.700)= -19.512 # GDT_score(maxd=14.000,maxw=5.200)= -21.356 # GDT_score(maxd=14.000,maxw=5.500)= -20.541 # command:# Prefix for output files set to # command:Warning: Couldn't open file T0306.model1-real.pdb for output Error: Couldn't open file T0306.model1-real.pdb for output superimposing iter= 0 total_weight= 1074 rmsd (weighted)= 11.6138 (unweighted)= 11.858 superimposing iter= 1 total_weight= 1346.29 rmsd (weighted)= 8.25035 (unweighted)= 11.8762 superimposing iter= 2 total_weight= 771.486 rmsd (weighted)= 7.78903 (unweighted)= 11.9009 superimposing iter= 3 total_weight= 708.552 rmsd (weighted)= 7.68395 (unweighted)= 11.92 superimposing iter= 4 total_weight= 694.792 rmsd (weighted)= 7.65691 (unweighted)= 11.9357 superimposing iter= 5 total_weight= 693.294 rmsd (weighted)= 7.63851 (unweighted)= 11.9493 EXPDTA model1.ts-submitted MODEL 1 REMARK 44 REMARK 44 model 1 is called model1.ts-submitted ATOM 1 N MET A 1 50.007 26.589 55.987 1.00 0.00 ATOM 2 CA MET A 1 48.566 26.582 55.747 1.00 0.00 ATOM 3 CB MET A 1 47.921 25.370 56.397 1.00 0.00 ATOM 4 CG MET A 1 48.367 24.064 55.758 1.00 0.00 ATOM 5 SD MET A 1 47.971 24.002 53.999 1.00 0.00 ATOM 6 CE MET A 1 48.585 22.357 53.584 1.00 0.00 ATOM 7 O MET A 1 48.697 28.578 57.103 1.00 0.00 ATOM 8 C MET A 1 47.969 27.784 56.493 1.00 0.00 ATOM 9 N LYS A 2 46.666 27.985 56.326 1.00 0.00 ATOM 10 CA LYS A 2 46.008 29.144 56.912 1.00 0.00 ATOM 11 CB LYS A 2 44.718 29.512 56.176 1.00 0.00 ATOM 12 CG LYS A 2 44.940 30.135 54.807 1.00 0.00 ATOM 13 CD LYS A 2 43.621 30.469 54.133 1.00 0.00 ATOM 14 CE LYS A 2 43.843 31.150 52.792 1.00 0.00 ATOM 15 NZ LYS A 2 42.559 31.479 52.116 1.00 0.00 ATOM 16 O LYS A 2 45.406 27.515 58.539 1.00 0.00 ATOM 17 C LYS A 2 45.632 28.701 58.309 1.00 0.00 ATOM 18 N LEU A 3 45.442 29.692 59.206 1.00 0.00 ATOM 19 CA LEU A 3 45.093 29.372 60.595 1.00 0.00 ATOM 20 CB LEU A 3 46.140 29.903 61.574 1.00 0.00 ATOM 21 CG LEU A 3 45.840 29.701 63.061 1.00 0.00 ATOM 22 CD1 LEU A 3 45.903 28.225 63.427 1.00 0.00 ATOM 23 CD2 LEU A 3 46.852 30.446 63.918 1.00 0.00 ATOM 24 O LEU A 3 43.749 31.328 60.945 1.00 0.00 ATOM 25 C LEU A 3 43.839 30.103 61.044 1.00 0.00 ATOM 26 N ALA A 4 42.888 29.363 61.622 1.00 0.00 ATOM 27 CA ALA A 4 41.661 29.929 62.124 1.00 0.00 ATOM 28 CB ALA A 4 40.441 29.358 61.352 1.00 0.00 ATOM 29 O ALA A 4 41.917 28.742 64.168 1.00 0.00 ATOM 30 C ALA A 4 41.558 29.785 63.636 1.00 0.00 ATOM 31 N VAL A 5 41.112 30.830 64.322 1.00 0.00 ATOM 32 CA VAL A 5 40.976 30.752 65.777 1.00 0.00 ATOM 33 CB VAL A 5 42.008 31.691 66.428 1.00 0.00 ATOM 34 CG1 VAL A 5 41.812 31.670 67.946 1.00 0.00 ATOM 35 CG2 VAL A 5 43.383 31.225 66.012 1.00 0.00 ATOM 36 O VAL A 5 39.194 32.345 65.725 1.00 0.00 ATOM 37 C VAL A 5 39.624 31.303 66.218 1.00 0.00 ATOM 38 N VAL A 6 38.972 30.610 67.149 1.00 0.00 ATOM 39 CA VAL A 6 37.666 31.017 67.670 1.00 0.00 ATOM 40 CB VAL A 6 36.530 30.104 67.174 1.00 0.00 ATOM 41 CG1 VAL A 6 35.246 30.224 67.977 1.00 0.00 ATOM 42 CG2 VAL A 6 36.320 30.399 65.697 1.00 0.00 ATOM 43 O VAL A 6 38.217 29.877 69.714 1.00 0.00 ATOM 44 C VAL A 6 37.615 30.823 69.183 1.00 0.00 ATOM 45 N THR A 7 36.878 31.700 69.866 1.00 0.00 ATOM 46 CA THR A 7 36.825 31.687 71.328 1.00 0.00 ATOM 47 CB THR A 7 37.677 32.824 71.920 1.00 0.00 ATOM 48 CG2 THR A 7 37.641 32.779 73.441 1.00 0.00 ATOM 49 OG1 THR A 7 39.035 32.686 71.483 1.00 0.00 ATOM 50 O THR A 7 34.539 32.471 71.177 1.00 0.00 ATOM 51 C THR A 7 35.385 31.833 71.801 1.00 0.00 ATOM 52 N GLY A 8 35.054 31.149 72.948 1.00 0.00 ATOM 53 CA GLY A 8 33.743 31.235 73.583 1.00 0.00 ATOM 54 O GLY A 8 34.716 30.201 75.503 1.00 0.00 ATOM 55 C GLY A 8 33.805 30.907 75.061 1.00 0.00 ATOM 56 N GLN A 9 32.817 31.472 75.865 1.00 0.00 ATOM 57 CA GLN A 9 32.805 31.201 77.295 1.00 0.00 ATOM 58 CB GLN A 9 31.895 32.195 78.009 1.00 0.00 ATOM 59 CG GLN A 9 31.468 31.749 79.397 1.00 0.00 ATOM 60 CD GLN A 9 32.618 31.646 80.375 1.00 0.00 ATOM 61 OE1 GLN A 9 32.576 30.847 81.311 1.00 0.00 ATOM 62 NE2 GLN A 9 33.647 32.464 80.177 1.00 0.00 ATOM 63 O GLN A 9 31.187 29.471 76.898 1.00 0.00 ATOM 64 C GLN A 9 32.236 29.805 77.473 1.00 0.00 ATOM 65 N ILE A 10 33.002 28.951 78.262 1.00 0.00 ATOM 66 CA ILE A 10 32.597 27.566 78.550 1.00 0.00 ATOM 67 CB ILE A 10 31.076 27.380 78.400 1.00 0.00 ATOM 68 CG1 ILE A 10 30.331 28.223 79.438 1.00 0.00 ATOM 69 CG2 ILE A 10 30.695 25.922 78.603 1.00 0.00 ATOM 70 CD1 ILE A 10 28.838 28.299 79.204 1.00 0.00 ATOM 71 O ILE A 10 33.337 26.732 76.411 1.00 0.00 ATOM 72 C ILE A 10 33.210 26.531 77.631 1.00 0.00 ATOM 73 N VAL A 11 33.598 25.414 78.233 1.00 0.00 ATOM 74 CA VAL A 11 34.193 24.303 77.518 1.00 0.00 ATOM 75 CB VAL A 11 34.757 23.249 78.488 1.00 0.00 ATOM 76 CG1 VAL A 11 35.224 22.019 77.724 1.00 0.00 ATOM 77 CG2 VAL A 11 35.939 23.812 79.261 1.00 0.00 ATOM 78 O VAL A 11 33.656 23.077 75.499 1.00 0.00 ATOM 79 C VAL A 11 33.253 23.537 76.596 1.00 0.00 ATOM 80 N CYS A 12 31.982 23.360 76.986 1.00 0.00 ATOM 81 CA CYS A 12 31.014 22.691 76.125 1.00 0.00 ATOM 82 CB CYS A 12 29.613 22.641 76.737 1.00 0.00 ATOM 83 SG CYS A 12 29.482 21.614 78.221 1.00 0.00 ATOM 84 O CYS A 12 30.773 22.716 73.745 1.00 0.00 ATOM 85 C CYS A 12 30.887 23.383 74.775 1.00 0.00 ATOM 86 N THR A 13 30.951 24.724 74.754 1.00 0.00 ATOM 87 CA THR A 13 30.881 25.471 73.494 1.00 0.00 ATOM 88 CB THR A 13 30.820 27.001 73.898 1.00 0.00 ATOM 89 CG2 THR A 13 30.655 27.849 72.637 1.00 0.00 ATOM 90 OG1 THR A 13 29.630 27.262 74.679 1.00 0.00 ATOM 91 O THR A 13 31.876 25.136 71.347 1.00 0.00 ATOM 92 C THR A 13 32.042 25.171 72.562 1.00 0.00 ATOM 93 N VAL A 14 33.272 24.887 73.156 1.00 0.00 ATOM 94 CA VAL A 14 34.450 24.563 72.349 1.00 0.00 ATOM 95 CB VAL A 14 35.735 24.794 73.205 1.00 0.00 ATOM 96 CG1 VAL A 14 36.970 24.158 72.488 1.00 0.00 ATOM 97 CG2 VAL A 14 35.934 26.286 73.478 1.00 0.00 ATOM 98 O VAL A 14 34.759 22.907 70.672 1.00 0.00 ATOM 99 C VAL A 14 34.368 23.150 71.799 1.00 0.00 ATOM 100 N ARG A 15 33.898 22.210 72.626 1.00 0.00 ATOM 101 CA ARG A 15 33.795 20.814 72.210 1.00 0.00 ATOM 102 CB ARG A 15 33.147 19.928 73.277 1.00 0.00 ATOM 103 CG ARG A 15 34.041 19.640 74.473 1.00 0.00 ATOM 104 CD ARG A 15 33.320 18.796 75.510 1.00 0.00 ATOM 105 NE ARG A 15 34.147 18.551 76.688 1.00 0.00 ATOM 106 CZ ARG A 15 33.738 17.889 77.766 1.00 0.00 ATOM 107 NH1 ARG A 15 34.562 17.715 78.789 1.00 0.00 ATOM 108 NH2 ARG A 15 32.506 17.400 77.814 1.00 0.00 ATOM 109 O ARG A 15 33.279 20.090 69.978 1.00 0.00 ATOM 110 C ARG A 15 32.933 20.756 70.954 1.00 0.00 ATOM 111 N HIS A 16 31.794 21.495 70.960 1.00 0.00 ATOM 112 CA HIS A 16 30.887 21.518 69.819 1.00 0.00 ATOM 113 CB HIS A 16 29.681 22.388 70.176 1.00 0.00 ATOM 114 CG HIS A 16 28.710 22.567 69.051 1.00 0.00 ATOM 115 CD2 HIS A 16 28.340 23.660 68.163 1.00 0.00 ATOM 116 ND1 HIS A 16 27.883 21.557 68.613 1.00 0.00 ATOM 117 CE1 HIS A 16 27.130 22.016 67.598 1.00 0.00 ATOM 118 NE2 HIS A 16 27.399 23.278 67.322 1.00 0.00 ATOM 119 O HIS A 16 31.551 21.631 67.510 1.00 0.00 ATOM 120 C HIS A 16 31.584 22.162 68.619 1.00 0.00 ATOM 121 N HIS A 17 32.210 23.384 68.837 1.00 0.00 ATOM 122 CA HIS A 17 32.901 24.051 67.734 1.00 0.00 ATOM 123 CB HIS A 17 33.730 25.227 68.251 1.00 0.00 ATOM 124 CG HIS A 17 32.906 26.379 68.739 1.00 0.00 ATOM 125 CD2 HIS A 17 31.503 26.764 68.650 1.00 0.00 ATOM 126 ND1 HIS A 17 33.438 27.420 69.467 1.00 0.00 ATOM 127 CE1 HIS A 17 32.460 28.296 69.759 1.00 0.00 ATOM 128 NE2 HIS A 17 31.297 27.908 69.270 1.00 0.00 ATOM 129 O HIS A 17 33.919 23.027 65.809 1.00 0.00 ATOM 130 C HIS A 17 33.853 23.062 67.039 1.00 0.00 ATOM 131 N GLY A 18 34.631 22.320 67.818 1.00 0.00 ATOM 132 CA GLY A 18 35.642 21.456 67.228 1.00 0.00 ATOM 133 O GLY A 18 35.526 20.173 65.213 1.00 0.00 ATOM 134 C GLY A 18 35.060 20.384 66.337 1.00 0.00 ATOM 135 N LEU A 19 34.019 19.713 66.832 1.00 0.00 ATOM 136 CA LEU A 19 33.420 18.608 66.102 1.00 0.00 ATOM 137 CB LEU A 19 32.387 17.889 66.969 1.00 0.00 ATOM 138 CG LEU A 19 32.933 17.096 68.158 1.00 0.00 ATOM 139 CD1 LEU A 19 31.797 16.585 69.032 1.00 0.00 ATOM 140 CD2 LEU A 19 33.740 15.899 67.681 1.00 0.00 ATOM 141 O LEU A 19 32.961 18.524 63.748 1.00 0.00 ATOM 142 C LEU A 19 32.779 19.117 64.813 1.00 0.00 ATOM 143 N ALA A 20 32.034 20.233 64.901 1.00 0.00 ATOM 144 CA ALA A 20 31.379 20.804 63.732 1.00 0.00 ATOM 145 CB ALA A 20 30.552 22.016 64.135 1.00 0.00 ATOM 146 O ALA A 20 32.199 21.122 61.478 1.00 0.00 ATOM 147 C ALA A 20 32.405 21.283 62.684 1.00 0.00 ATOM 148 N HIS A 21 33.518 21.848 63.140 1.00 0.00 ATOM 149 CA HIS A 21 34.515 22.399 62.214 1.00 0.00 ATOM 150 CB HIS A 21 35.649 23.013 63.022 1.00 0.00 ATOM 151 CG HIS A 21 35.233 24.278 63.692 1.00 0.00 ATOM 152 CD2 HIS A 21 34.086 24.991 63.603 1.00 0.00 ATOM 153 ND1 HIS A 21 36.048 24.949 64.585 1.00 0.00 ATOM 154 CE1 HIS A 21 35.420 26.041 64.989 1.00 0.00 ATOM 155 NE2 HIS A 21 34.236 26.095 64.410 1.00 0.00 ATOM 156 O HIS A 21 35.225 21.380 60.139 1.00 0.00 ATOM 157 C HIS A 21 35.168 21.298 61.378 1.00 0.00 ATOM 158 N ASP A 22 35.660 20.266 62.052 1.00 0.00 ATOM 159 CA ASP A 22 36.360 19.183 61.353 1.00 0.00 ATOM 160 CB ASP A 22 36.962 18.197 62.358 1.00 0.00 ATOM 161 CG ASP A 22 38.163 18.767 63.085 1.00 0.00 ATOM 162 OD1 ASP A 22 38.681 19.814 62.646 1.00 0.00 ATOM 163 OD2 ASP A 22 38.589 18.165 64.095 1.00 0.00 ATOM 164 O ASP A 22 35.912 17.768 59.442 1.00 0.00 ATOM 165 C ASP A 22 35.443 18.365 60.416 1.00 0.00 ATOM 166 N LYS A 23 34.086 18.408 60.725 1.00 0.00 ATOM 167 CA LYS A 23 33.122 17.705 59.889 1.00 0.00 ATOM 168 CB LYS A 23 31.918 17.257 60.718 1.00 0.00 ATOM 169 CG LYS A 23 32.247 16.216 61.775 1.00 0.00 ATOM 170 CD LYS A 23 31.015 15.847 62.588 1.00 0.00 ATOM 171 CE LYS A 23 31.342 14.797 63.639 1.00 0.00 ATOM 172 NZ LYS A 23 30.138 14.406 64.424 1.00 0.00 ATOM 173 O LYS A 23 32.026 17.996 57.773 1.00 0.00 ATOM 174 C LYS A 23 32.590 18.534 58.728 1.00 0.00 ATOM 175 N LEU A 24 32.752 19.883 58.773 1.00 0.00 ATOM 176 CA LEU A 24 32.262 20.760 57.720 1.00 0.00 ATOM 177 CB LEU A 24 31.817 22.097 58.316 1.00 0.00 ATOM 178 CG LEU A 24 30.688 22.040 59.346 1.00 0.00 ATOM 179 CD1 LEU A 24 30.417 23.417 59.928 1.00 0.00 ATOM 180 CD2 LEU A 24 29.403 21.533 58.707 1.00 0.00 ATOM 181 O LEU A 24 33.059 21.071 55.457 1.00 0.00 ATOM 182 C LEU A 24 33.351 20.987 56.650 1.00 0.00 ATOM 183 N LEU A 25 34.594 21.115 57.084 1.00 0.00 ATOM 184 CA LEU A 25 35.698 21.394 56.180 1.00 0.00 ATOM 185 CB LEU A 25 36.344 22.773 56.452 1.00 0.00 ATOM 186 CG LEU A 25 35.380 23.970 56.459 1.00 0.00 ATOM 187 CD1 LEU A 25 36.174 25.251 56.694 1.00 0.00 ATOM 188 CD2 LEU A 25 34.515 24.073 55.172 1.00 0.00 ATOM 189 O LEU A 25 37.012 19.731 57.311 1.00 0.00 ATOM 190 C LEU A 25 36.869 20.426 56.307 1.00 0.00 ATOM 191 N MET A 26 37.707 20.473 55.191 1.00 0.00 ATOM 192 CA MET A 26 38.893 19.628 55.154 1.00 0.00 ATOM 193 CB MET A 26 38.612 18.669 53.855 1.00 0.00 ATOM 194 CG MET A 26 39.039 19.412 52.598 1.00 0.00 ATOM 195 SD MET A 26 38.499 18.599 51.069 1.00 0.00 ATOM 196 CE MET A 26 39.659 17.224 50.990 1.00 0.00 ATOM 197 O MET A 26 40.793 21.101 55.214 1.00 0.00 ATOM 198 C MET A 26 39.987 20.413 55.857 1.00 0.00 ATOM 199 N VAL A 27 39.979 20.323 57.182 1.00 0.00 ATOM 200 CA VAL A 27 40.905 21.062 58.039 1.00 0.00 ATOM 201 CB VAL A 27 40.207 22.258 58.716 1.00 0.00 ATOM 202 CG1 VAL A 27 39.702 23.240 57.670 1.00 0.00 ATOM 203 CG2 VAL A 27 39.021 21.783 59.540 1.00 0.00 ATOM 204 O VAL A 27 40.890 19.103 59.437 1.00 0.00 ATOM 205 C VAL A 27 41.447 20.166 59.154 1.00 0.00 ATOM 206 N GLU A 28 42.520 20.626 59.797 1.00 0.00 ATOM 207 CA GLU A 28 43.120 19.957 60.956 1.00 0.00 ATOM 208 CB GLU A 28 44.582 19.517 60.707 1.00 0.00 ATOM 209 CG GLU A 28 44.696 18.796 59.409 1.00 0.00 ATOM 210 CD GLU A 28 44.511 17.292 59.627 1.00 0.00 ATOM 211 OE1 GLU A 28 44.758 16.741 60.720 1.00 0.00 ATOM 212 OE2 GLU A 28 44.088 16.704 58.624 1.00 0.00 ATOM 213 O GLU A 28 43.406 22.009 62.161 1.00 0.00 ATOM 214 C GLU A 28 42.907 20.885 62.144 1.00 0.00 ATOM 215 N MET A 29 42.245 20.265 63.199 1.00 0.00 ATOM 216 CA MET A 29 42.195 20.941 64.490 1.00 0.00 ATOM 217 CB MET A 29 41.076 20.359 65.358 1.00 0.00 ATOM 218 CG MET A 29 40.998 20.958 66.753 1.00 0.00 ATOM 219 SD MET A 29 39.505 20.469 67.635 1.00 0.00 ATOM 220 CE MET A 29 39.927 20.949 69.309 1.00 0.00 ATOM 221 O MET A 29 43.977 19.548 65.187 1.00 0.00 ATOM 222 C MET A 29 43.561 20.692 65.112 1.00 0.00 ATOM 223 N ILE A 30 44.294 21.760 65.413 1.00 0.00 ATOM 224 CA ILE A 30 45.682 21.637 65.873 1.00 0.00 ATOM 225 CB ILE A 30 46.556 22.788 65.342 1.00 0.00 ATOM 226 CG1 ILE A 30 46.533 22.814 63.813 1.00 0.00 ATOM 227 CG2 ILE A 30 47.997 22.617 65.799 1.00 0.00 ATOM 228 CD1 ILE A 30 47.033 21.537 63.173 1.00 0.00 ATOM 229 O ILE A 30 46.355 20.744 68.001 1.00 0.00 ATOM 230 C ILE A 30 45.783 21.654 67.399 1.00 0.00 ATOM 231 N ASP A 31 45.061 22.626 68.007 1.00 0.00 ATOM 232 CA ASP A 31 45.058 22.785 69.458 1.00 0.00 ATOM 233 CB ASP A 31 46.422 23.256 69.967 1.00 0.00 ATOM 234 CG ASP A 31 46.804 24.623 69.457 1.00 0.00 ATOM 235 OD1 ASP A 31 45.977 25.275 68.800 1.00 0.00 ATOM 236 OD2 ASP A 31 47.934 25.112 69.687 1.00 0.00 ATOM 237 O ASP A 31 43.129 24.192 69.200 1.00 0.00 ATOM 238 C ASP A 31 43.891 23.595 69.984 1.00 0.00 ATOM 239 N PRO A 32 43.800 23.616 71.384 1.00 0.00 ATOM 240 CA PRO A 32 42.870 24.506 72.072 1.00 0.00 ATOM 241 CB PRO A 32 41.740 23.580 72.530 1.00 0.00 ATOM 242 CG PRO A 32 42.395 22.250 72.702 1.00 0.00 ATOM 243 CD PRO A 32 43.449 22.164 71.633 1.00 0.00 ATOM 244 O PRO A 32 44.537 24.580 73.764 1.00 0.00 ATOM 245 C PRO A 32 43.583 25.154 73.250 1.00 0.00 ATOM 246 N GLN A 33 43.044 26.285 73.670 1.00 0.00 ATOM 247 CA GLN A 33 43.607 27.018 74.819 1.00 0.00 ATOM 248 CB GLN A 33 44.238 28.358 74.405 1.00 0.00 ATOM 249 CG GLN A 33 45.340 28.157 73.421 1.00 0.00 ATOM 250 CD GLN A 33 45.771 29.421 72.637 1.00 0.00 ATOM 251 OE1 GLN A 33 45.169 30.473 72.832 1.00 0.00 ATOM 252 NE2 GLN A 33 46.818 29.174 71.862 1.00 0.00 ATOM 253 O GLN A 33 41.487 27.822 75.568 1.00 0.00 ATOM 254 C GLN A 33 42.539 27.284 75.880 1.00 0.00 ATOM 255 N GLY A 34 42.859 26.962 77.130 1.00 0.00 ATOM 256 CA GLY A 34 42.095 27.416 78.279 1.00 0.00 ATOM 257 O GLY A 34 42.914 29.139 79.790 1.00 0.00 ATOM 258 C GLY A 34 42.429 28.850 78.672 1.00 0.00 ATOM 259 N ASN A 35 42.133 29.766 77.732 1.00 0.00 ATOM 260 CA ASN A 35 42.374 31.208 78.006 1.00 0.00 ATOM 261 CB ASN A 35 42.107 32.031 76.775 1.00 0.00 ATOM 262 CG ASN A 35 42.979 31.606 75.617 1.00 0.00 ATOM 263 ND2 ASN A 35 42.379 31.461 74.442 1.00 0.00 ATOM 264 OD1 ASN A 35 44.185 31.418 75.773 1.00 0.00 ATOM 265 O ASN A 35 40.440 30.798 79.399 1.00 0.00 ATOM 266 C ASN A 35 41.506 31.409 79.239 1.00 0.00 ATOM 267 N PRO A 36 41.965 32.244 80.269 1.00 0.00 ATOM 268 CA PRO A 36 41.210 32.423 81.487 1.00 0.00 ATOM 269 CB PRO A 36 42.036 33.434 82.286 1.00 0.00 ATOM 270 CG PRO A 36 43.418 33.305 81.741 1.00 0.00 ATOM 271 CD PRO A 36 43.261 32.988 80.279 1.00 0.00 ATOM 272 O PRO A 36 39.218 33.147 80.361 1.00 0.00 ATOM 273 C PRO A 36 39.791 32.972 81.436 1.00 0.00 ATOM 274 N ASP A 37 39.219 33.146 82.606 1.00 0.00 ATOM 275 CA ASP A 37 37.865 33.667 82.766 1.00 0.00 ATOM 276 CB ASP A 37 38.618 35.293 83.253 1.00 0.00 ATOM 277 CG ASP A 37 38.878 36.018 81.929 1.00 0.00 ATOM 278 OD1 ASP A 37 38.580 35.489 80.838 1.00 0.00 ATOM 279 OD2 ASP A 37 39.400 37.154 81.989 1.00 0.00 ATOM 280 O ASP A 37 35.852 33.275 81.506 1.00 0.00 ATOM 281 C ASP A 37 36.836 32.781 82.062 1.00 0.00 ATOM 282 N GLY A 38 37.107 31.467 82.089 1.00 0.00 ATOM 283 CA GLY A 38 36.201 30.518 81.467 1.00 0.00 ATOM 284 O GLY A 38 35.362 29.857 79.322 1.00 0.00 ATOM 285 C GLY A 38 36.143 30.578 79.950 1.00 0.00 ATOM 286 N GLN A 39 37.060 31.430 79.355 1.00 0.00 ATOM 287 CA GLN A 39 37.071 31.529 77.903 1.00 0.00 ATOM 288 CB GLN A 39 37.842 32.751 77.580 1.00 0.00 ATOM 289 CG GLN A 39 36.831 33.887 77.511 1.00 0.00 ATOM 290 CD GLN A 39 37.495 35.233 77.295 1.00 0.00 ATOM 291 OE1 GLN A 39 38.194 35.439 76.304 1.00 0.00 ATOM 292 NE2 GLN A 39 37.291 36.164 78.220 1.00 0.00 ATOM 293 O GLN A 39 39.193 30.529 77.512 1.00 0.00 ATOM 294 C GLN A 39 37.981 30.501 77.193 1.00 0.00 ATOM 295 N CYS A 40 37.487 29.802 76.211 1.00 0.00 ATOM 296 CA CYS A 40 38.348 28.811 75.526 1.00 0.00 ATOM 297 CB CYS A 40 37.628 27.466 75.623 1.00 0.00 ATOM 298 SG CYS A 40 37.449 26.834 77.307 1.00 0.00 ATOM 299 O CYS A 40 37.592 29.644 73.412 1.00 0.00 ATOM 300 C CYS A 40 38.542 29.193 74.063 1.00 0.00 ATOM 301 N ALA A 41 39.719 28.861 73.527 1.00 0.00 ATOM 302 CA ALA A 41 40.098 29.110 72.119 1.00 0.00 ATOM 303 CB ALA A 41 41.382 29.920 72.032 1.00 0.00 ATOM 304 O ALA A 41 40.880 26.870 72.003 1.00 0.00 ATOM 305 C ALA A 41 40.348 27.793 71.404 1.00 0.00 ATOM 306 N VAL A 42 39.943 27.717 70.130 1.00 0.00 ATOM 307 CA VAL A 42 40.211 26.580 69.275 1.00 0.00 ATOM 308 CB VAL A 42 38.901 25.909 68.772 1.00 0.00 ATOM 309 CG1 VAL A 42 39.196 24.761 67.813 1.00 0.00 ATOM 310 CG2 VAL A 42 38.108 25.402 69.940 1.00 0.00 ATOM 311 O VAL A 42 40.646 28.068 67.446 1.00 0.00 ATOM 312 C VAL A 42 40.991 27.051 68.051 1.00 0.00 ATOM 313 N ALA A 43 42.056 26.313 67.693 1.00 0.00 ATOM 314 CA ALA A 43 42.869 26.650 66.528 1.00 0.00 ATOM 315 CB ALA A 43 44.306 26.871 66.971 1.00 0.00 ATOM 316 O ALA A 43 43.265 24.401 65.798 1.00 0.00 ATOM 317 C ALA A 43 42.900 25.536 65.493 1.00 0.00 ATOM 318 N ILE A 44 42.566 25.962 64.207 1.00 0.00 ATOM 319 CA ILE A 44 42.483 25.057 63.069 1.00 0.00 ATOM 320 CB ILE A 44 41.062 24.970 62.482 1.00 0.00 ATOM 321 CG1 ILE A 44 40.588 26.351 62.023 1.00 0.00 ATOM 322 CG2 ILE A 44 40.086 24.449 63.527 1.00 0.00 ATOM 323 CD1 ILE A 44 39.290 26.325 61.246 1.00 0.00 ATOM 324 O ILE A 44 43.759 26.724 61.882 1.00 0.00 ATOM 325 C ILE A 44 43.411 25.538 61.948 1.00 0.00 ATOM 326 N ASP A 45 43.772 24.611 61.054 1.00 0.00 ATOM 327 CA ASP A 45 44.605 24.885 59.877 1.00 0.00 ATOM 328 CB ASP A 45 46.003 24.476 60.195 1.00 0.00 ATOM 329 CG ASP A 45 46.574 25.270 61.363 1.00 0.00 ATOM 330 OD1 ASP A 45 46.890 26.486 61.194 1.00 0.00 ATOM 331 OD2 ASP A 45 46.740 24.754 62.479 1.00 0.00 ATOM 332 O ASP A 45 43.395 23.173 58.693 1.00 0.00 ATOM 333 C ASP A 45 44.020 24.237 58.625 1.00 0.00 ATOM 334 N ASN A 46 44.243 24.872 57.469 1.00 0.00 ATOM 335 CA ASN A 46 43.727 24.355 56.209 1.00 0.00 ATOM 336 CB ASN A 46 43.484 25.502 55.225 1.00 0.00 ATOM 337 CG ASN A 46 42.826 25.039 53.942 1.00 0.00 ATOM 338 ND2 ASN A 46 43.464 25.330 52.813 1.00 0.00 ATOM 339 OD1 ASN A 46 41.758 24.426 53.965 1.00 0.00 ATOM 340 O ASN A 46 45.522 23.758 54.721 1.00 0.00 ATOM 341 C ASN A 46 44.672 23.368 55.528 1.00 0.00 ATOM 342 N ILE A 47 44.493 22.086 55.816 1.00 0.00 ATOM 343 CA ILE A 47 45.323 21.035 55.232 1.00 0.00 ATOM 344 CB ILE A 47 45.839 20.061 56.316 1.00 0.00 ATOM 345 CG1 ILE A 47 46.804 20.808 57.258 1.00 0.00 ATOM 346 CG2 ILE A 47 46.534 18.867 55.667 1.00 0.00 ATOM 347 CD1 ILE A 47 47.414 19.934 58.376 1.00 0.00 ATOM 348 O ILE A 47 43.414 19.856 54.425 1.00 0.00 ATOM 349 C ILE A 47 44.557 20.243 54.189 1.00 0.00 ATOM 350 N GLY A 48 45.209 19.951 53.104 1.00 0.00 ATOM 351 CA GLY A 48 44.600 19.145 52.062 1.00 0.00 ATOM 352 O GLY A 48 43.274 19.402 50.120 1.00 0.00 ATOM 353 C GLY A 48 43.642 19.916 51.173 1.00 0.00 ATOM 354 N ALA A 49 43.352 21.220 51.648 1.00 0.00 ATOM 355 CA ALA A 49 42.522 22.096 50.829 1.00 0.00 ATOM 356 CB ALA A 49 41.544 22.979 51.590 1.00 0.00 ATOM 357 O ALA A 49 44.723 23.017 50.376 1.00 0.00 ATOM 358 C ALA A 49 43.557 22.867 50.008 1.00 0.00 ATOM 359 N GLY A 50 43.071 23.417 48.826 1.00 0.00 ATOM 360 CA GLY A 50 43.959 24.209 47.963 1.00 0.00 ATOM 361 O GLY A 50 44.795 26.453 47.907 1.00 0.00 ATOM 362 C GLY A 50 43.827 25.715 48.133 1.00 0.00 ATOM 363 N THR A 51 42.628 26.194 48.474 1.00 0.00 ATOM 364 CA THR A 51 42.387 27.637 48.542 1.00 0.00 ATOM 365 CB THR A 51 41.151 28.003 47.625 1.00 0.00 ATOM 366 CG2 THR A 51 41.365 27.557 46.185 1.00 0.00 ATOM 367 OG1 THR A 51 39.988 27.358 48.157 1.00 0.00 ATOM 368 O THR A 51 42.213 29.462 50.066 1.00 0.00 ATOM 369 C THR A 51 42.146 28.247 49.916 1.00 0.00 ATOM 370 N GLY A 52 41.810 27.418 50.883 1.00 0.00 ATOM 371 CA GLY A 52 41.536 27.930 52.217 1.00 0.00 ATOM 372 O GLY A 52 39.776 29.008 53.404 1.00 0.00 ATOM 373 C GLY A 52 40.106 28.429 52.359 1.00 0.00 ATOM 374 N GLU A 53 39.288 28.270 51.314 1.00 0.00 ATOM 375 CA GLU A 53 37.888 28.688 51.390 1.00 0.00 ATOM 376 CB GLU A 53 37.128 28.387 50.095 1.00 0.00 ATOM 377 CG GLU A 53 35.696 28.896 50.087 1.00 0.00 ATOM 378 CD GLU A 53 35.006 28.665 48.757 1.00 0.00 ATOM 379 OE1 GLU A 53 35.638 28.078 47.853 1.00 0.00 ATOM 380 OE2 GLU A 53 33.833 29.070 48.618 1.00 0.00 ATOM 381 O GLU A 53 36.388 28.274 53.217 1.00 0.00 ATOM 382 C GLU A 53 37.304 27.846 52.502 1.00 0.00 ATOM 383 N TRP A 54 37.893 26.592 52.649 1.00 0.00 ATOM 384 CA TRP A 54 37.429 25.696 53.711 1.00 0.00 ATOM 385 CB TRP A 54 38.184 24.368 53.661 1.00 0.00 ATOM 386 CG TRP A 54 37.795 23.499 52.505 1.00 0.00 ATOM 387 CD1 TRP A 54 38.540 23.230 51.393 1.00 0.00 ATOM 388 CD2 TRP A 54 36.562 22.784 52.344 1.00 0.00 ATOM 389 CE2 TRP A 54 36.632 22.103 51.112 1.00 0.00 ATOM 390 CE3 TRP A 54 35.408 22.652 53.123 1.00 0.00 ATOM 391 NE1 TRP A 54 37.849 22.392 50.551 1.00 0.00 ATOM 392 CZ2 TRP A 54 35.592 21.305 50.641 1.00 0.00 ATOM 393 CZ3 TRP A 54 34.380 21.859 52.651 1.00 0.00 ATOM 394 CH2 TRP A 54 34.476 21.194 51.423 1.00 0.00 ATOM 395 O TRP A 54 36.678 26.372 55.892 1.00 0.00 ATOM 396 C TRP A 54 37.583 26.398 55.059 1.00 0.00 ATOM 397 N VAL A 55 38.739 27.014 55.274 1.00 0.00 ATOM 398 CA VAL A 55 39.028 27.725 56.514 1.00 0.00 ATOM 399 CB VAL A 55 40.436 28.319 56.508 1.00 0.00 ATOM 400 CG1 VAL A 55 40.633 29.246 57.707 1.00 0.00 ATOM 401 CG2 VAL A 55 41.449 27.183 56.550 1.00 0.00 ATOM 402 O VAL A 55 37.418 28.939 57.869 1.00 0.00 ATOM 403 C VAL A 55 38.033 28.878 56.797 1.00 0.00 ATOM 404 N LEU A 56 37.794 29.863 55.828 1.00 0.00 ATOM 405 CA LEU A 56 36.844 30.965 56.005 1.00 0.00 ATOM 406 CB LEU A 56 36.864 31.848 54.758 1.00 0.00 ATOM 407 CG LEU A 56 38.121 32.696 54.547 1.00 0.00 ATOM 408 CD1 LEU A 56 38.088 33.381 53.191 1.00 0.00 ATOM 409 CD2 LEU A 56 38.230 33.771 55.619 1.00 0.00 ATOM 410 O LEU A 56 34.635 30.982 56.988 1.00 0.00 ATOM 411 C LEU A 56 35.418 30.445 56.186 1.00 0.00 ATOM 412 N LEU A 57 35.058 29.444 55.389 1.00 0.00 ATOM 413 CA LEU A 57 33.730 28.852 55.471 1.00 0.00 ATOM 414 CB LEU A 57 33.543 27.799 54.378 1.00 0.00 ATOM 415 CG LEU A 57 32.193 27.079 54.351 1.00 0.00 ATOM 416 CD1 LEU A 57 31.064 28.068 54.102 1.00 0.00 ATOM 417 CD2 LEU A 57 32.162 26.036 53.246 1.00 0.00 ATOM 418 O LEU A 57 32.423 28.487 57.451 1.00 0.00 ATOM 419 C LEU A 57 33.491 28.288 56.882 1.00 0.00 ATOM 420 N VAL A 58 34.562 27.684 57.573 1.00 0.00 ATOM 421 CA VAL A 58 34.513 27.240 58.972 1.00 0.00 ATOM 422 CB VAL A 58 35.777 26.490 59.429 1.00 0.00 ATOM 423 CG1 VAL A 58 35.702 26.178 60.917 1.00 0.00 ATOM 424 CG2 VAL A 58 35.922 25.181 58.671 1.00 0.00 ATOM 425 O VAL A 58 33.545 28.234 60.918 1.00 0.00 ATOM 426 C VAL A 58 34.323 28.375 59.985 1.00 0.00 ATOM 427 N SER A 59 35.049 29.464 59.797 1.00 0.00 ATOM 428 CA SER A 59 34.934 30.615 60.697 1.00 0.00 ATOM 429 CB SER A 59 35.971 31.679 60.330 1.00 0.00 ATOM 430 OG SER A 59 37.288 31.190 60.510 1.00 0.00 ATOM 431 O SER A 59 32.948 31.547 61.697 1.00 0.00 ATOM 432 C SER A 59 33.534 31.235 60.653 1.00 0.00 ATOM 433 N GLY A 60 32.982 31.368 59.458 1.00 0.00 ATOM 434 CA GLY A 60 31.613 31.829 59.299 1.00 0.00 ATOM 435 O GLY A 60 29.784 31.254 60.729 1.00 0.00 ATOM 436 C GLY A 60 30.657 30.852 59.969 1.00 0.00 ATOM 437 N SER A 61 30.801 29.487 59.723 1.00 0.00 ATOM 438 CA SER A 61 29.935 28.475 60.339 1.00 0.00 ATOM 439 CB SER A 61 30.298 27.062 59.882 1.00 0.00 ATOM 440 OG SER A 61 30.016 26.882 58.505 1.00 0.00 ATOM 441 O SER A 61 29.054 28.399 62.587 1.00 0.00 ATOM 442 C SER A 61 30.057 28.508 61.871 1.00 0.00 ATOM 443 N SER A 62 31.282 28.676 62.370 1.00 0.00 ATOM 444 CA SER A 62 31.548 28.702 63.810 1.00 0.00 ATOM 445 CB SER A 62 33.051 28.763 64.071 1.00 0.00 ATOM 446 OG SER A 62 33.617 29.948 63.541 1.00 0.00 ATOM 447 O SER A 62 30.400 29.835 65.583 1.00 0.00 ATOM 448 C SER A 62 30.943 29.928 64.476 1.00 0.00 ATOM 449 N ALA A 63 31.051 31.081 63.814 1.00 0.00 ATOM 450 CA ALA A 63 30.407 32.318 64.298 1.00 0.00 ATOM 451 CB ALA A 63 30.618 33.448 63.302 1.00 0.00 ATOM 452 O ALA A 63 28.314 32.395 65.524 1.00 0.00 ATOM 453 C ALA A 63 28.889 32.121 64.458 1.00 0.00 ATOM 454 N ARG A 64 28.267 31.630 63.401 1.00 0.00 ATOM 455 CA ARG A 64 26.831 31.395 63.411 1.00 0.00 ATOM 456 CB ARG A 64 26.335 30.938 62.036 1.00 0.00 ATOM 457 CG ARG A 64 26.403 32.014 60.964 1.00 0.00 ATOM 458 CD ARG A 64 25.971 31.472 59.612 1.00 0.00 ATOM 459 NE ARG A 64 26.035 32.492 58.568 1.00 0.00 ATOM 460 CZ ARG A 64 25.787 32.263 57.283 1.00 0.00 ATOM 461 NH1 ARG A 64 25.870 33.253 56.404 1.00 0.00 ATOM 462 NH2 ARG A 64 25.455 31.044 56.878 1.00 0.00 ATOM 463 O ARG A 64 25.415 30.537 65.138 1.00 0.00 ATOM 464 C ARG A 64 26.434 30.371 64.467 1.00 0.00 ATOM 465 N GLN A 65 27.224 29.321 64.624 1.00 0.00 ATOM 466 CA GLN A 65 26.914 28.299 65.624 1.00 0.00 ATOM 467 CB GLN A 65 27.827 27.107 65.551 1.00 0.00 ATOM 468 CG GLN A 65 27.655 26.293 64.274 1.00 0.00 ATOM 469 CD GLN A 65 26.197 26.010 63.943 1.00 0.00 ATOM 470 OE1 GLN A 65 25.445 25.509 64.775 1.00 0.00 ATOM 471 NE2 GLN A 65 25.792 26.336 62.721 1.00 0.00 ATOM 472 O GLN A 65 26.104 28.636 67.861 1.00 0.00 ATOM 473 C GLN A 65 26.976 28.892 67.029 1.00 0.00 ATOM 474 N ALA A 66 27.995 29.699 67.277 1.00 0.00 ATOM 475 CA ALA A 66 28.144 30.319 68.589 1.00 0.00 ATOM 476 CB ALA A 66 29.388 31.193 68.607 1.00 0.00 ATOM 477 O ALA A 66 26.528 31.291 70.086 1.00 0.00 ATOM 478 C ALA A 66 26.961 31.227 68.930 1.00 0.00 ATOM 479 N HIS A 67 26.494 31.883 67.916 1.00 0.00 ATOM 480 CA HIS A 67 25.347 32.773 68.094 1.00 0.00 ATOM 481 CB HIS A 67 25.085 33.574 66.817 1.00 0.00 ATOM 482 CG HIS A 67 26.124 34.613 66.531 1.00 0.00 ATOM 483 CD2 HIS A 67 27.096 34.847 65.472 1.00 0.00 ATOM 484 ND1 HIS A 67 26.356 35.684 67.367 1.00 0.00 ATOM 485 CE1 HIS A 67 27.342 36.439 66.850 1.00 0.00 ATOM 486 NE2 HIS A 67 27.790 35.942 65.714 1.00 0.00 ATOM 487 O HIS A 67 23.175 32.507 69.081 1.00 0.00 ATOM 488 C HIS A 67 24.081 31.985 68.440 1.00 0.00 ATOM 489 N LYS A 68 23.974 30.637 68.059 1.00 0.00 ATOM 490 CA LYS A 68 22.841 29.780 68.389 1.00 0.00 ATOM 491 CB LYS A 68 23.022 28.388 67.839 1.00 0.00 ATOM 492 CG LYS A 68 23.087 28.347 66.313 1.00 0.00 ATOM 493 CD LYS A 68 21.846 28.964 65.677 1.00 0.00 ATOM 494 CE LYS A 68 20.581 28.245 66.120 1.00 0.00 ATOM 495 NZ LYS A 68 19.385 28.704 65.361 1.00 0.00 ATOM 496 O LYS A 68 21.606 29.394 70.406 1.00 0.00 ATOM 497 C LYS A 68 22.714 29.484 69.882 1.00 0.00 ATOM 498 N SER A 69 23.847 29.381 70.567 1.00 0.00 ATOM 499 CA SER A 69 23.865 29.176 72.008 1.00 0.00 ATOM 500 CB SER A 69 25.316 29.047 72.506 1.00 0.00 ATOM 501 OG SER A 69 25.945 30.316 72.494 1.00 0.00 ATOM 502 O SER A 69 22.958 31.409 72.152 1.00 0.00 ATOM 503 C SER A 69 23.192 30.343 72.743 1.00 0.00 ATOM 504 N GLU A 70 22.823 30.119 73.998 1.00 0.00 ATOM 505 CA GLU A 70 22.052 31.125 74.757 1.00 0.00 ATOM 506 CB GLU A 70 21.647 30.648 76.099 1.00 0.00 ATOM 507 CG GLU A 70 20.506 29.637 75.999 1.00 0.00 ATOM 508 CD GLU A 70 20.007 29.065 77.310 1.00 0.00 ATOM 509 OE1 GLU A 70 20.679 29.235 78.343 1.00 0.00 ATOM 510 OE2 GLU A 70 18.925 28.423 77.302 1.00 0.00 ATOM 511 O GLU A 70 22.504 33.431 74.439 1.00 0.00 ATOM 512 C GLU A 70 22.891 32.384 74.940 1.00 0.00 ATOM 513 N THR A 71 24.123 32.237 75.450 1.00 0.00 ATOM 514 CA THR A 71 25.033 33.372 75.597 1.00 0.00 ATOM 515 CB THR A 71 24.843 34.070 76.958 1.00 0.00 ATOM 516 CG2 THR A 71 23.431 34.616 77.083 1.00 0.00 ATOM 517 OG1 THR A 71 25.073 33.129 78.015 1.00 0.00 ATOM 518 O THR A 71 27.262 33.074 76.469 1.00 0.00 ATOM 519 C THR A 71 26.495 32.934 75.508 1.00 0.00 ATOM 520 N SER A 72 26.930 32.412 74.279 1.00 0.00 ATOM 521 CA SER A 72 28.342 32.046 74.119 1.00 0.00 ATOM 522 CB SER A 72 28.547 30.559 74.417 1.00 0.00 ATOM 523 OG SER A 72 28.290 30.272 75.780 1.00 0.00 ATOM 524 O SER A 72 29.394 31.383 72.031 1.00 0.00 ATOM 525 C SER A 72 28.896 32.292 72.735 1.00 0.00 ATOM 526 N PRO A 73 28.944 33.559 72.326 1.00 0.00 ATOM 527 CA PRO A 73 29.473 33.926 71.020 1.00 0.00 ATOM 528 CB PRO A 73 29.115 35.387 70.865 1.00 0.00 ATOM 529 CG PRO A 73 28.772 35.872 72.238 1.00 0.00 ATOM 530 CD PRO A 73 28.165 34.688 72.940 1.00 0.00 ATOM 531 O PRO A 73 31.602 34.120 72.090 1.00 0.00 ATOM 532 C PRO A 73 31.000 34.027 71.049 1.00 0.00 ATOM 533 N VAL A 74 31.572 34.131 69.862 1.00 0.00 ATOM 534 CA VAL A 74 33.037 34.357 69.767 1.00 0.00 ATOM 535 CB VAL A 74 33.746 33.043 69.361 1.00 0.00 ATOM 536 CG1 VAL A 74 33.422 31.885 70.331 1.00 0.00 ATOM 537 CG2 VAL A 74 33.446 32.683 67.958 1.00 0.00 ATOM 538 O VAL A 74 32.690 35.644 67.771 1.00 0.00 ATOM 539 C VAL A 74 33.420 35.398 68.732 1.00 0.00 ATOM 540 N ASP A 75 34.542 35.869 69.659 1.00 0.00 ATOM 541 CA ASP A 75 35.644 36.402 68.885 1.00 0.00 ATOM 542 CB ASP A 75 36.772 36.867 69.810 1.00 0.00 ATOM 543 CG ASP A 75 36.430 38.145 70.547 1.00 0.00 ATOM 544 OD1 ASP A 75 35.404 38.772 70.208 1.00 0.00 ATOM 545 OD2 ASP A 75 37.189 38.522 71.464 1.00 0.00 ATOM 546 O ASP A 75 36.365 34.123 68.431 1.00 0.00 ATOM 547 C ASP A 75 36.273 35.305 68.009 1.00 0.00 ATOM 548 N LEU A 76 36.611 35.675 66.765 1.00 0.00 ATOM 549 CA LEU A 76 37.264 34.765 65.807 1.00 0.00 ATOM 550 CB LEU A 76 36.162 34.110 64.974 1.00 0.00 ATOM 551 CG LEU A 76 35.258 35.058 64.181 1.00 0.00 ATOM 552 CD1 LEU A 76 35.881 35.394 62.835 1.00 0.00 ATOM 553 CD2 LEU A 76 33.900 34.419 63.930 1.00 0.00 ATOM 554 O LEU A 76 37.910 36.722 64.565 1.00 0.00 ATOM 555 C LEU A 76 38.155 35.552 64.850 1.00 0.00 ATOM 556 N CYS A 77 39.163 34.861 64.347 1.00 0.00 ATOM 557 CA CYS A 77 40.089 35.453 63.392 1.00 0.00 ATOM 558 CB CYS A 77 41.292 36.114 64.124 1.00 0.00 ATOM 559 SG CYS A 77 42.375 34.944 65.006 1.00 0.00 ATOM 560 O CYS A 77 40.502 33.173 62.689 1.00 0.00 ATOM 561 C CYS A 77 40.552 34.385 62.397 1.00 0.00 ATOM 562 N VAL A 78 40.982 34.861 61.224 1.00 0.00 ATOM 563 CA VAL A 78 41.679 34.044 60.207 1.00 0.00 ATOM 564 CB VAL A 78 40.829 33.884 58.933 1.00 0.00 ATOM 565 CG1 VAL A 78 41.580 33.071 57.890 1.00 0.00 ATOM 566 CG2 VAL A 78 39.522 33.173 59.247 1.00 0.00 ATOM 567 O VAL A 78 43.023 35.919 59.547 1.00 0.00 ATOM 568 C VAL A 78 42.999 34.714 59.838 1.00 0.00 ATOM 569 N ILE A 79 44.085 33.932 59.879 1.00 0.00 ATOM 570 CA ILE A 79 45.426 34.358 59.476 1.00 0.00 ATOM 571 CB ILE A 79 46.361 34.082 60.664 1.00 0.00 ATOM 572 CG1 ILE A 79 45.857 34.871 61.876 1.00 0.00 ATOM 573 CG2 ILE A 79 47.827 34.454 60.337 1.00 0.00 ATOM 574 CD1 ILE A 79 46.506 34.415 63.238 1.00 0.00 ATOM 575 O ILE A 79 45.926 32.332 58.295 1.00 0.00 ATOM 576 C ILE A 79 45.747 33.542 58.225 1.00 0.00 ATOM 577 N GLY A 80 45.737 34.176 57.065 1.00 0.00 ATOM 578 CA GLY A 80 45.988 33.457 55.813 1.00 0.00 ATOM 579 O GLY A 80 47.367 31.670 55.024 1.00 0.00 ATOM 580 C GLY A 80 47.310 32.690 55.732 1.00 0.00 ATOM 581 N ILE A 81 48.344 33.160 56.224 1.00 0.00 ATOM 582 CA ILE A 81 49.693 32.588 56.174 1.00 0.00 ATOM 583 CB ILE A 81 50.709 33.581 55.578 1.00 0.00 ATOM 584 CG1 ILE A 81 50.277 34.001 54.171 1.00 0.00 ATOM 585 CG2 ILE A 81 52.087 32.945 55.491 1.00 0.00 ATOM 586 CD1 ILE A 81 51.150 35.074 53.560 1.00 0.00 ATOM 587 O ILE A 81 51.072 32.871 58.123 1.00 0.00 ATOM 588 C ILE A 81 50.204 32.207 57.564 1.00 0.00 ATOM 589 N VAL A 82 49.763 31.080 58.044 1.00 0.00 ATOM 590 CA VAL A 82 50.074 30.672 59.413 1.00 0.00 ATOM 591 CB VAL A 82 48.973 29.793 60.095 1.00 0.00 ATOM 592 CG1 VAL A 82 48.763 28.575 59.291 1.00 0.00 ATOM 593 CG2 VAL A 82 49.420 29.319 61.503 1.00 0.00 ATOM 594 O VAL A 82 51.991 29.341 58.962 1.00 0.00 ATOM 595 C VAL A 82 51.440 30.123 59.741 1.00 0.00 ATOM 596 N ASP A 83 51.979 30.535 60.803 1.00 0.00 ATOM 597 CA ASP A 83 53.289 29.981 61.148 1.00 0.00 ATOM 598 CB ASP A 83 53.818 30.617 62.435 1.00 0.00 ATOM 599 CG ASP A 83 54.259 32.053 62.237 1.00 0.00 ATOM 600 OD1 ASP A 83 54.332 32.496 61.071 1.00 0.00 ATOM 601 OD2 ASP A 83 54.533 32.737 63.246 1.00 0.00 ATOM 602 O ASP A 83 52.257 27.919 61.807 1.00 0.00 ATOM 603 C ASP A 83 53.269 28.466 61.368 1.00 0.00 ATOM 604 N GLU A 84 54.466 27.793 61.091 1.00 0.00 ATOM 605 CA GLU A 84 54.545 26.331 61.234 1.00 0.00 ATOM 606 CB GLU A 84 54.196 25.643 59.914 1.00 0.00 ATOM 607 CG GLU A 84 55.160 25.949 58.779 1.00 0.00 ATOM 608 CD GLU A 84 54.727 25.336 57.463 1.00 0.00 ATOM 609 OE1 GLU A 84 53.676 24.659 57.442 1.00 0.00 ATOM 610 OE2 GLU A 84 55.432 25.537 56.453 1.00 0.00 ATOM 611 O GLU A 84 56.920 26.465 61.142 1.00 0.00 ATOM 612 C GLU A 84 55.944 25.884 61.589 1.00 0.00 ATOM 613 N VAL A 85 56.018 24.748 62.331 1.00 0.00 ATOM 614 CA VAL A 85 57.276 24.051 62.556 1.00 0.00 ATOM 615 CB VAL A 85 57.732 24.258 64.013 1.00 0.00 ATOM 616 CG1 VAL A 85 57.886 25.741 64.318 1.00 0.00 ATOM 617 CG2 VAL A 85 56.714 23.670 64.977 1.00 0.00 ATOM 618 O VAL A 85 55.949 22.119 62.162 1.00 0.00 ATOM 619 C VAL A 85 57.086 22.565 62.275 1.00 0.00 ATOM 620 N VAL A 86 58.181 21.830 62.117 1.00 0.00 ATOM 621 CA VAL A 86 58.071 20.420 61.799 1.00 0.00 ATOM 622 CB VAL A 86 58.836 20.085 60.506 1.00 0.00 ATOM 623 CG1 VAL A 86 58.737 18.598 60.199 1.00 0.00 ATOM 624 CG2 VAL A 86 58.258 20.856 59.330 1.00 0.00 ATOM 625 O VAL A 86 59.742 19.981 63.446 1.00 0.00 ATOM 626 C VAL A 86 58.662 19.650 62.977 1.00 0.00 ATOM 627 N SER A 87 57.888 18.715 63.521 1.00 0.00 ATOM 628 CA SER A 87 58.352 17.918 64.630 1.00 0.00 ATOM 629 CB SER A 87 57.620 18.295 65.920 1.00 0.00 ATOM 630 OG SER A 87 58.037 17.480 67.000 1.00 0.00 ATOM 631 O SER A 87 56.921 16.012 64.338 1.00 0.00 ATOM 632 C SER A 87 58.080 16.438 64.411 1.00 0.00 ATOM 633 N GLY A 88 59.135 15.629 64.342 1.00 0.00 ATOM 634 CA GLY A 88 59.011 14.197 64.137 1.00 0.00 ATOM 635 O GLY A 88 57.603 12.901 62.698 1.00 0.00 ATOM 636 C GLY A 88 58.299 13.919 62.825 1.00 0.00 ATOM 637 N GLY A 89 58.435 14.851 61.871 1.00 0.00 ATOM 638 CA GLY A 89 57.847 14.706 60.556 1.00 0.00 ATOM 639 O GLY A 89 55.910 15.319 59.333 1.00 0.00 ATOM 640 C GLY A 89 56.465 15.319 60.427 1.00 0.00 ATOM 641 N GLN A 90 55.846 15.811 61.590 1.00 0.00 ATOM 642 CA GLN A 90 54.490 16.386 61.604 1.00 0.00 ATOM 643 CB GLN A 90 53.992 16.165 62.938 1.00 0.00 ATOM 644 CG GLN A 90 52.936 15.103 62.673 1.00 0.00 ATOM 645 CD GLN A 90 52.366 14.464 63.922 1.00 0.00 ATOM 646 OE1 GLN A 90 52.318 15.064 64.998 1.00 0.00 ATOM 647 NE2 GLN A 90 51.932 13.213 63.779 1.00 0.00 ATOM 648 O GLN A 90 55.334 18.431 62.375 1.00 0.00 ATOM 649 C GLN A 90 54.605 17.896 61.578 1.00 0.00 ATOM 650 N VAL A 91 53.748 18.572 60.812 1.00 0.00 ATOM 651 CA VAL A 91 53.603 20.030 60.883 1.00 0.00 ATOM 652 CB VAL A 91 53.042 20.610 59.572 1.00 0.00 ATOM 653 CG1 VAL A 91 52.794 22.104 59.714 1.00 0.00 ATOM 654 CG2 VAL A 91 54.024 20.394 58.430 1.00 0.00 ATOM 655 O VAL A 91 51.508 20.080 62.060 1.00 0.00 ATOM 656 C VAL A 91 52.669 20.535 61.960 1.00 0.00 ATOM 657 N ILE A 92 53.127 21.511 62.749 1.00 0.00 ATOM 658 CA ILE A 92 52.307 22.044 63.785 1.00 0.00 ATOM 659 CB ILE A 92 52.870 21.709 65.180 1.00 0.00 ATOM 660 CG1 ILE A 92 52.930 20.194 65.381 1.00 0.00 ATOM 661 CG2 ILE A 92 51.991 22.308 66.267 1.00 0.00 ATOM 662 CD1 ILE A 92 53.680 19.773 66.628 1.00 0.00 ATOM 663 O ILE A 92 53.368 24.170 63.394 1.00 0.00 ATOM 664 C ILE A 92 52.303 23.537 63.548 1.00 0.00 ATOM 665 N PHE A 93 51.086 24.088 63.528 1.00 0.00 ATOM 666 CA PHE A 93 50.824 25.495 63.187 1.00 0.00 ATOM 667 CB PHE A 93 49.550 25.617 62.352 1.00 0.00 ATOM 668 CG PHE A 93 49.660 25.002 60.984 1.00 0.00 ATOM 669 CD1 PHE A 93 49.211 23.714 60.749 1.00 0.00 ATOM 670 CD2 PHE A 93 50.214 25.713 59.932 1.00 0.00 ATOM 671 CE1 PHE A 93 49.314 23.150 59.492 1.00 0.00 ATOM 672 CE2 PHE A 93 50.314 25.150 58.675 1.00 0.00 ATOM 673 CZ PHE A 93 49.868 23.873 58.453 1.00 0.00 ATOM 674 O PHE A 93 49.783 25.979 65.295 1.00 0.00 ATOM 675 C PHE A 93 50.557 26.343 64.406 1.00 0.00 ATOM 676 N HIS A 94 51.066 27.602 64.357 1.00 0.00 ATOM 677 CA HIS A 94 50.939 28.586 65.397 1.00 0.00 ATOM 678 CB HIS A 94 52.253 28.706 66.172 1.00 0.00 ATOM 679 CG HIS A 94 52.677 27.437 66.844 1.00 0.00 ATOM 680 CD2 HIS A 94 53.657 26.396 66.572 1.00 0.00 ATOM 681 ND1 HIS A 94 52.107 26.988 68.016 1.00 0.00 ATOM 682 CE1 HIS A 94 52.693 25.831 68.370 1.00 0.00 ATOM 683 NE2 HIS A 94 53.623 25.469 67.508 1.00 0.00 ATOM 684 O HIS A 94 50.964 30.133 63.625 1.00 0.00 ATOM 685 C HIS A 94 50.606 29.900 64.762 1.00 0.00 ATOM 686 N LYS A 95 49.997 30.796 65.545 1.00 0.00 ATOM 687 CA LYS A 95 49.635 32.126 65.066 1.00 0.00 ATOM 688 CB LYS A 95 48.883 32.861 66.170 1.00 0.00 ATOM 689 CG LYS A 95 49.697 33.304 67.382 1.00 0.00 ATOM 690 CD LYS A 95 48.849 34.312 68.165 1.00 0.00 ATOM 691 CE LYS A 95 48.601 33.801 69.585 1.00 0.00 ATOM 692 NZ LYS A 95 47.570 34.716 70.170 1.00 0.00 ATOM 693 O LYS A 95 51.915 32.826 65.373 1.00 0.00 ATOM 694 C LYS A 95 50.887 32.913 64.696 1.00 0.00 ENDMDL EXPDTA 2hd3A MODEL 2 REMARK 44 REMARK 44 model 2 is called 2hd3A ATOM 1 N MET 1 41.502 37.890 62.464 1.00 0.00 ATOM 2 CA MET 1 42.088 36.522 62.387 1.00 0.00 ATOM 3 CB MET 1 42.738 36.287 61.032 1.00 0.00 ATOM 4 CG MET 1 41.767 36.094 59.898 1.00 0.00 ATOM 5 SD MET 1 42.750 35.711 58.295 1.00 0.00 ATOM 6 CE MET 1 43.047 37.540 57.715 1.00 0.00 ATOM 7 O MET 1 44.040 37.049 63.679 1.00 0.00 ATOM 8 C MET 1 43.123 36.252 63.461 1.00 0.00 ATOM 9 N LYS 2 42.975 35.104 64.113 1.00 0.00 ATOM 10 CA LYS 2 43.884 34.696 65.166 1.00 0.00 ATOM 11 CB LYS 2 43.246 34.931 66.538 1.00 0.00 ATOM 12 CG LYS 2 41.778 34.555 66.630 1.00 0.00 ATOM 13 CD LYS 2 41.177 35.039 67.943 1.00 0.00 ATOM 14 CE LYS 2 39.672 34.810 67.996 1.00 0.00 ATOM 15 NZ LYS 2 39.084 35.209 69.309 1.00 0.00 ATOM 16 O LYS 2 43.522 32.386 64.598 1.00 0.00 ATOM 17 C LYS 2 44.300 33.241 65.027 1.00 0.00 ATOM 18 N LEU 3 45.547 32.979 65.392 1.00 0.00 ATOM 19 CA LEU 3 46.093 31.645 65.320 1.00 0.00 ATOM 20 CB LEU 3 47.602 31.716 65.114 1.00 0.00 ATOM 21 CG LEU 3 48.284 30.389 64.836 1.00 0.00 ATOM 22 CD1 LEU 3 47.762 29.785 63.545 1.00 0.00 ATOM 23 CD2 LEU 3 49.768 30.629 64.752 1.00 0.00 ATOM 24 O LEU 3 45.665 31.490 67.682 1.00 0.00 ATOM 25 C LEU 3 45.761 30.893 66.604 1.00 0.00 ATOM 26 N ALA 4 45.581 29.580 66.477 1.00 0.00 ATOM 27 CA ALA 4 45.237 28.731 67.616 1.00 0.00 ATOM 28 CB ALA 4 43.719 28.769 67.841 1.00 0.00 ATOM 29 O ALA 4 46.125 26.915 66.317 1.00 0.00 ATOM 30 C ALA 4 45.701 27.289 67.405 1.00 0.00 ATOM 31 N VAL 5 45.606 26.483 68.457 1.00 0.00 ATOM 32 CA VAL 5 46.013 25.087 68.397 1.00 0.00 ATOM 33 CB VAL 5 47.195 24.818 69.366 1.00 0.00 ATOM 34 CG1 VAL 5 47.732 23.412 69.182 1.00 0.00 ATOM 35 CG2 VAL 5 48.285 25.827 69.134 1.00 0.00 ATOM 36 O VAL 5 44.195 24.483 69.828 1.00 0.00 ATOM 37 C VAL 5 44.828 24.221 68.813 1.00 0.00 ATOM 38 N VAL 6 44.519 23.197 68.030 1.00 0.00 ATOM 39 CA VAL 6 43.414 22.324 68.378 1.00 0.00 ATOM 40 CB VAL 6 43.028 21.428 67.213 1.00 0.00 ATOM 41 CG1 VAL 6 41.773 20.633 67.583 1.00 0.00 ATOM 42 CG2 VAL 6 42.786 22.270 65.962 1.00 0.00 ATOM 43 O VAL 6 44.490 20.435 69.375 1.00 0.00 ATOM 44 C VAL 6 43.814 21.441 69.552 1.00 0.00 ATOM 45 N THR 7 43.387 21.809 70.751 1.00 0.00 ATOM 46 CA THR 7 43.737 21.044 71.938 1.00 0.00 ATOM 47 CB THR 7 43.972 21.980 73.123 1.00 0.00 ATOM 48 CG2 THR 7 45.019 23.023 72.770 1.00 0.00 ATOM 49 OG1 THR 7 42.744 22.642 73.447 1.00 0.00 ATOM 50 O THR 7 42.776 19.452 73.435 1.00 0.00 ATOM 51 C THR 7 42.688 20.015 72.346 1.00 0.00 ATOM 52 N GLY 8 41.700 19.770 71.483 1.00 0.00 ATOM 53 CA GLY 8 40.664 18.798 71.812 1.00 0.00 ATOM 54 O GLY 8 39.277 19.296 69.894 1.00 0.00 ATOM 55 C GLY 8 39.357 18.792 71.020 1.00 0.00 ATOM 56 N GLN 9 38.317 18.208 71.612 1.00 0.00 ATOM 57 CA GLN 9 37.029 18.134 70.937 1.00 0.00 ATOM 58 CB GLN 9 37.056 16.973 69.932 1.00 0.00 ATOM 59 CG GLN 9 35.834 16.885 69.030 1.00 0.00 ATOM 60 CD GLN 9 35.960 15.808 67.961 1.00 0.00 ATOM 61 OE1 GLN 9 35.006 15.530 67.231 1.00 0.00 ATOM 62 NE2 GLN 9 37.141 15.208 67.854 1.00 0.00 ATOM 63 O GLN 9 35.864 17.327 72.908 1.00 0.00 ATOM 64 C GLN 9 35.812 18.001 71.873 1.00 0.00 ATOM 65 N ILE 10 34.720 18.656 71.481 1.00 0.00 ATOM 66 CA ILE 10 33.466 18.635 72.231 1.00 0.00 ATOM 67 CB ILE 10 32.999 20.055 72.612 1.00 0.00 ATOM 68 CG1 ILE 10 33.952 20.676 73.627 1.00 0.00 ATOM 69 CG2 ILE 10 31.594 20.003 73.170 1.00 0.00 ATOM 70 CD1 ILE 10 35.263 21.160 73.015 1.00 0.00 ATOM 71 O ILE 10 32.301 18.222 70.180 1.00 0.00 ATOM 72 C ILE 10 32.359 18.011 71.392 1.00 0.00 ATOM 73 N VAL 11 31.479 17.256 72.050 1.00 0.00 ATOM 74 CA VAL 11 30.346 16.608 71.390 1.00 0.00 ATOM 75 CB VAL 11 30.380 15.072 71.582 1.00 0.00 ATOM 76 CG1 VAL 11 29.167 14.437 70.927 1.00 0.00 ATOM 77 CG2 VAL 11 31.652 14.498 70.991 1.00 0.00 ATOM 78 O VAL 11 28.770 17.085 73.157 1.00 0.00 ATOM 79 C VAL 11 29.008 17.115 71.943 1.00 0.00 ATOM 80 N CYS 12 28.134 17.566 71.045 1.00 0.00 ATOM 81 CA CYS 12 26.810 18.061 71.428 1.00 0.00 ATOM 82 CB CYS 12 26.737 19.573 71.251 1.00 0.00 ATOM 83 SG CYS 12 27.764 20.498 72.394 1.00 0.00 ATOM 84 O CYS 12 25.363 17.920 69.534 1.00 0.00 ATOM 85 C CYS 12 25.687 17.431 70.614 1.00 0.00 ATOM 86 N THR 13 25.086 16.368 71.142 1.00 0.00 ATOM 87 CA THR 13 23.984 15.678 70.464 1.00 0.00 ATOM 88 CB THR 13 23.532 14.411 71.233 1.00 0.00 ATOM 89 CG2 THR 13 22.501 13.632 70.416 1.00 0.00 ATOM 90 OG1 THR 13 24.665 13.567 71.481 1.00 0.00 ATOM 91 O THR 13 22.180 16.753 69.297 1.00 0.00 ATOM 92 C THR 13 22.788 16.612 70.361 1.00 0.00 ATOM 93 N VAL 14 22.437 17.238 71.478 1.00 0.00 ATOM 94 CA VAL 14 21.324 18.174 71.478 1.00 0.00 ATOM 95 CB VAL 14 20.493 18.087 72.766 1.00 0.00 ATOM 96 CG1 VAL 14 19.439 19.183 72.765 1.00 0.00 ATOM 97 CG2 VAL 14 19.829 16.733 72.866 1.00 0.00 ATOM 98 O VAL 14 22.339 20.162 72.363 1.00 0.00 ATOM 99 C VAL 14 21.924 19.566 71.365 1.00 0.00 ATOM 100 N ARG 15 21.979 20.065 70.135 1.00 0.00 ATOM 101 CA ARG 15 22.543 21.374 69.842 1.00 0.00 ATOM 102 CB ARG 15 23.850 21.210 69.063 1.00 0.00 ATOM 103 CG ARG 15 23.644 20.531 67.716 1.00 0.00 ATOM 104 CD ARG 15 24.870 20.565 66.806 1.00 0.00 ATOM 105 NE ARG 15 25.965 19.706 67.252 1.00 0.00 ATOM 106 CZ ARG 15 27.099 19.540 66.574 1.00 0.00 ATOM 107 NH1 ARG 15 27.273 20.174 65.422 1.00 0.00 ATOM 108 NH2 ARG 15 28.061 18.754 67.053 1.00 0.00 ATOM 109 O ARG 15 20.425 21.758 68.777 1.00 0.00 ATOM 110 C ARG 15 21.560 22.184 69.001 1.00 0.00 ATOM 111 N HIS 16 22.007 23.345 68.533 1.00 0.00 ATOM 112 CA HIS 16 21.186 24.223 67.701 1.00 0.00 ATOM 113 CB HIS 16 21.680 25.665 67.845 1.00 0.00 ATOM 114 CG HIS 16 20.838 26.679 67.133 1.00 0.00 ATOM 115 CD2 HIS 16 19.761 26.542 66.323 1.00 0.00 ATOM 116 ND1 HIS 16 21.068 28.035 67.233 1.00 0.00 ATOM 117 CE1 HIS 16 20.170 28.687 66.520 1.00 0.00 ATOM 118 NE2 HIS 16 19.364 27.806 65.957 1.00 0.00 ATOM 119 O HIS 16 22.373 23.596 65.700 1.00 0.00 ATOM 120 C HIS 16 21.276 23.783 66.231 1.00 0.00 ATOM 121 N HIS 17 20.124 23.625 65.582 1.00 0.00 ATOM 122 CA HIS 17 20.074 23.205 64.184 1.00 0.00 ATOM 123 CB HIS 17 18.658 23.373 63.608 1.00 0.00 ATOM 124 CG HIS 17 17.642 22.435 64.186 1.00 0.00 ATOM 125 CD2 HIS 17 17.696 21.601 65.252 1.00 0.00 ATOM 126 ND1 HIS 17 16.371 22.308 63.666 1.00 0.00 ATOM 127 CE1 HIS 17 15.686 21.438 64.387 1.00 0.00 ATOM 128 NE2 HIS 17 16.466 20.994 65.357 1.00 0.00 ATOM 129 O HIS 17 21.764 23.333 62.487 1.00 0.00 ATOM 130 C HIS 17 21.059 23.953 63.285 1.00 0.00 ATOM 131 N GLY 18 21.107 25.276 63.407 1.00 0.00 ATOM 132 CA GLY 18 22.008 26.062 62.576 1.00 0.00 ATOM 133 O GLY 18 24.151 25.707 61.555 1.00 0.00 ATOM 134 C GLY 18 23.441 25.554 62.550 1.00 0.00 ATOM 135 N LEU 19 23.860 24.947 63.655 1.00 0.00 ATOM 136 CA LEU 19 25.205 24.407 63.796 1.00 0.00 ATOM 137 CB LEU 19 25.405 23.865 65.214 1.00 0.00 ATOM 138 CG LEU 19 25.900 24.828 66.276 1.00 0.00 ATOM 139 CD1 LEU 19 25.929 24.128 67.625 1.00 0.00 ATOM 140 CD2 LEU 19 27.287 25.322 65.904 1.00 0.00 ATOM 141 O LEU 19 26.587 22.721 62.798 1.00 0.00 ATOM 142 C LEU 19 25.495 23.294 62.798 1.00 0.00 ATOM 143 N ALA 20 24.513 22.987 61.958 1.00 0.00 ATOM 144 CA ALA 20 24.654 21.927 60.975 1.00 0.00 ATOM 145 CB ALA 20 25.626 22.350 59.877 1.00 0.00 ATOM 146 O ALA 20 24.703 20.313 62.759 1.00 0.00 ATOM 147 C ALA 20 25.148 20.653 61.660 1.00 0.00 ATOM 148 N HIS 21 26.085 19.967 61.015 1.00 0.00 ATOM 149 CA HIS 21 26.627 18.726 61.547 1.00 0.00 ATOM 150 CB HIS 21 26.273 17.587 60.586 1.00 0.00 ATOM 151 CG HIS 21 24.798 17.439 60.355 1.00 0.00 ATOM 152 CD2 HIS 21 24.002 17.891 59.357 1.00 0.00 ATOM 153 ND1 HIS 21 23.965 16.804 61.251 1.00 0.00 ATOM 154 CE1 HIS 21 22.720 16.872 60.816 1.00 0.00 ATOM 155 NE2 HIS 21 22.713 17.527 59.669 1.00 0.00 ATOM 156 O HIS 21 28.816 17.800 61.927 1.00 0.00 ATOM 157 C HIS 21 28.141 18.812 61.745 1.00 0.00 ATOM 158 N ASP 22 28.663 20.032 61.728 1.00 0.00 ATOM 159 CA ASP 22 30.097 20.268 61.881 1.00 0.00 ATOM 160 CB ASP 22 30.399 21.723 61.514 1.00 0.00 ATOM 161 CG ASP 22 29.838 22.103 60.147 1.00 0.00 ATOM 162 OD1 ASP 22 29.931 23.290 59.767 1.00 0.00 ATOM 163 OD2 ASP 22 29.302 21.209 59.454 1.00 0.00 ATOM 164 O ASP 22 29.911 20.057 64.272 1.00 0.00 ATOM 165 C ASP 22 30.625 19.944 63.280 1.00 0.00 ATOM 166 N LYS 23 31.884 19.532 63.354 1.00 0.00 ATOM 167 CA LYS 23 32.484 19.186 64.635 1.00 0.00 ATOM 168 CB LYS 23 33.763 18.366 64.418 1.00 0.00 ATOM 169 CG LYS 23 33.617 17.177 63.462 1.00 0.00 ATOM 170 CD LYS 23 32.633 16.135 63.982 1.00 0.00 ATOM 171 CE LYS 23 32.525 14.937 63.043 1.00 0.00 ATOM 172 NZ LYS 23 31.572 13.912 63.574 1.00 0.00 ATOM 173 O LYS 23 33.024 21.518 64.887 1.00 0.00 ATOM 174 C LYS 23 32.815 20.438 65.441 1.00 0.00 ATOM 175 N LEU 24 32.843 20.281 66.758 1.00 0.00 ATOM 176 CA LEU 24 33.168 21.372 67.665 1.00 0.00 ATOM 177 CB LEU 24 32.117 21.504 68.759 1.00 0.00 ATOM 178 CG LEU 24 30.725 21.886 68.273 1.00 0.00 ATOM 179 CD1 LEU 24 29.754 21.884 69.442 1.00 0.00 ATOM 180 CD2 LEU 24 30.783 23.249 67.614 1.00 0.00 ATOM 181 O LEU 24 34.614 19.976 68.939 1.00 0.00 ATOM 182 C LEU 24 34.488 21.018 68.299 1.00 0.00 ATOM 183 N LEU 25 35.477 21.881 68.120 1.00 0.00 ATOM 184 CA LEU 25 36.772 21.600 68.681 1.00 0.00 ATOM 185 CB LEU 25 37.782 21.323 67.562 1.00 0.00 ATOM 186 CG LEU 25 37.672 22.201 66.326 1.00 0.00 ATOM 187 CD1 LEU 25 38.096 23.609 66.682 1.00 0.00 ATOM 188 CD2 LEU 25 38.536 21.638 65.208 1.00 0.00 ATOM 189 O LEU 25 36.895 23.818 69.595 1.00 0.00 ATOM 190 C LEU 25 37.289 22.653 69.633 1.00 0.00 ATOM 191 N MET 26 38.168 22.195 70.515 1.00 0.00 ATOM 192 CA MET 26 38.779 23.023 71.526 1.00 0.00 ATOM 193 CB MET 26 39.184 22.154 72.699 1.00 0.00 ATOM 194 CG MET 26 39.226 22.885 73.997 1.00 0.00 ATOM 195 SD MET 26 37.698 22.341 75.006 1.00 0.00 ATOM 196 CE MET 26 38.615 21.243 76.302 1.00 0.00 ATOM 197 O MET 26 40.866 22.989 70.373 1.00 0.00 ATOM 198 C MET 26 40.018 23.671 70.945 1.00 0.00 ATOM 199 N VAL 27 40.137 24.982 71.105 1.00 0.00 ATOM 200 CA VAL 27 41.295 25.695 70.587 1.00 0.00 ATOM 201 CB VAL 27 40.920 26.473 69.308 1.00 0.00 ATOM 202 CG1 VAL 27 40.516 25.507 68.218 1.00 0.00 ATOM 203 CG2 VAL 27 39.781 27.442 69.597 1.00 0.00 ATOM 204 O VAL 27 41.150 27.237 72.416 1.00 0.00 ATOM 205 C VAL 27 41.878 26.658 71.617 1.00 0.00 ATOM 206 N GLU 28 43.198 26.814 71.603 1.00 0.00 ATOM 207 CA GLU 28 43.866 27.724 72.529 1.00 0.00 ATOM 208 CB GLU 28 44.778 26.946 73.489 1.00 0.00 ATOM 209 CG GLU 28 45.399 27.795 74.605 1.00 0.00 ATOM 210 CD GLU 28 46.056 26.950 75.695 1.00 0.00 ATOM 211 OE1 GLU 28 45.358 26.097 76.282 1.00 0.00 ATOM 212 OE2 GLU 28 47.263 27.143 75.969 1.00 0.00 ATOM 213 O GLU 28 45.594 28.405 70.994 1.00 0.00 ATOM 214 C GLU 28 44.681 28.754 71.742 1.00 0.00 ATOM 215 N MET 29 44.326 30.023 71.909 1.00 0.00 ATOM 216 CA MET 29 44.998 31.114 71.223 1.00 0.00 ATOM 217 CB MET 29 44.399 32.457 71.640 1.00 0.00 ATOM 218 CG MET 29 43.268 32.933 70.744 1.00 0.00 ATOM 219 SD MET 29 42.069 31.500 70.237 1.00 0.00 ATOM 220 CE MET 29 41.004 31.373 71.854 1.00 0.00 ATOM 221 O MET 29 46.943 31.215 72.618 1.00 0.00 ATOM 222 C MET 29 46.489 31.143 71.474 1.00 0.00 ATOM 223 N ILE 30 47.249 31.088 70.389 1.00 0.00 ATOM 224 CA ILE 30 48.694 31.129 70.469 1.00 0.00 ATOM 225 CB ILE 30 49.325 29.802 70.018 1.00 0.00 ATOM 226 CG1 ILE 30 48.871 29.476 68.598 1.00 0.00 ATOM 227 CG2 ILE 30 48.934 28.688 70.963 1.00 0.00 ATOM 228 CD1 ILE 30 49.735 28.461 67.902 1.00 0.00 ATOM 229 O ILE 30 48.392 32.747 68.735 1.00 0.00 ATOM 230 C ILE 30 49.172 32.221 69.536 1.00 0.00 ATOM 231 N ASP 31 50.452 32.570 69.655 1.00 0.00 ATOM 232 CA ASP 31 51.065 33.582 68.795 1.00 0.00 ATOM 233 CB ASP 31 52.053 34.459 69.589 1.00 0.00 ATOM 234 CG ASP 31 53.229 33.674 70.157 1.00 0.00 ATOM 235 OD1 ASP 31 54.150 34.312 70.715 1.00 0.00 ATOM 236 OD2 ASP 31 53.236 32.429 70.058 1.00 0.00 ATOM 237 O ASP 31 51.967 31.616 67.748 1.00 0.00 ATOM 238 C ASP 31 51.790 32.836 67.674 1.00 0.00 ATOM 239 N PRO 32 52.214 33.552 66.621 1.00 0.00 ATOM 240 CA PRO 32 52.913 32.893 65.513 1.00 0.00 ATOM 241 CB PRO 32 53.042 34.006 64.476 1.00 0.00 ATOM 242 CG PRO 32 53.119 35.236 65.314 1.00 0.00 ATOM 243 CD PRO 32 52.085 34.999 66.380 1.00 0.00 ATOM 244 O PRO 32 55.077 31.964 65.060 1.00 0.00 ATOM 245 C PRO 32 54.254 32.286 65.912 1.00 0.00 ATOM 246 N GLN 33 54.454 32.119 67.212 1.00 0.00 ATOM 247 CA GLN 33 55.679 31.544 67.741 1.00 0.00 ATOM 248 CB GLN 33 56.408 32.581 68.596 1.00 0.00 ATOM 249 CG GLN 33 57.187 33.589 67.764 1.00 0.00 ATOM 250 CD GLN 33 57.341 34.942 68.435 1.00 0.00 ATOM 251 OE1 GLN 33 58.276 35.686 68.139 1.00 0.00 ATOM 252 NE2 GLN 33 56.415 35.276 69.329 1.00 0.00 ATOM 253 O GLN 33 56.297 29.627 69.041 1.00 0.00 ATOM 254 C GLN 33 55.381 30.291 68.557 1.00 0.00 ATOM 255 N GLY 34 54.096 29.973 68.699 1.00 0.00 ATOM 256 CA GLY 34 53.688 28.794 69.450 1.00 0.00 ATOM 257 O GLY 34 52.424 28.364 71.444 1.00 0.00 ATOM 258 C GLY 34 53.221 29.101 70.862 1.00 0.00 ATOM 259 N ASN 35 53.722 30.201 71.410 1.00 0.00 ATOM 260 CA ASN 35 53.389 30.631 72.762 1.00 0.00 ATOM 261 CB ASN 35 54.166 31.909 73.086 1.00 0.00 ATOM 262 CG ASN 35 55.667 31.720 72.976 1.00 0.00 ATOM 263 ND2 ASN 35 56.260 32.279 71.927 1.00 0.00 ATOM 264 OD1 ASN 35 56.285 31.070 73.818 1.00 0.00 ATOM 265 O ASN 35 51.280 31.692 72.299 1.00 0.00 ATOM 266 C ASN 35 51.891 30.867 72.974 1.00 0.00 ATOM 267 N PRO 36 51.277 30.138 73.921 1.00 0.00 ATOM 268 CA PRO 36 49.845 30.309 74.184 1.00 0.00 ATOM 269 CB PRO 36 49.489 29.041 74.950 1.00 0.00 ATOM 270 CG PRO 36 50.732 28.785 75.738 1.00 0.00 ATOM 271 CD PRO 36 51.820 29.016 74.709 1.00 0.00 ATOM 272 O PRO 36 50.222 31.908 75.941 1.00 0.00 ATOM 273 C PRO 36 49.529 31.580 74.977 1.00 0.00 ATOM 274 N ASP 37 48.483 32.288 74.559 1.00 0.00 ATOM 275 CA ASP 37 48.056 33.520 75.219 1.00 0.00 ATOM 276 CB ASP 37 47.185 34.350 74.272 1.00 0.00 ATOM 277 CG ASP 37 47.990 35.343 73.458 1.00 0.00 ATOM 278 OD1 ASP 37 48.435 36.360 74.031 1.00 0.00 ATOM 279 OD2 ASP 37 48.185 35.105 72.247 1.00 0.00 ATOM 280 O ASP 37 46.940 34.136 77.255 1.00 0.00 ATOM 281 C ASP 37 47.279 33.226 76.499 1.00 0.00 ATOM 282 N GLY 38 47.001 31.949 76.737 1.00 0.00 ATOM 283 CA GLY 38 46.273 31.565 77.931 1.00 0.00 ATOM 284 O GLY 38 44.025 30.940 78.454 1.00 0.00 ATOM 285 C GLY 38 44.781 31.536 77.685 1.00 0.00 ATOM 286 N GLN 39 44.357 32.185 76.605 1.00 0.00 ATOM 287 CA GLN 39 42.946 32.237 76.238 1.00 0.00 ATOM 288 CB GLN 39 42.691 33.465 75.356 1.00 0.00 ATOM 289 CG GLN 39 42.869 34.795 76.072 1.00 0.00 ATOM 290 CD GLN 39 41.856 34.981 77.190 1.00 0.00 ATOM 291 OE1 GLN 39 40.643 34.921 76.963 1.00 0.00 ATOM 292 NE2 GLN 39 42.347 35.211 78.405 1.00 0.00 ATOM 293 O GLN 39 43.156 30.592 74.506 1.00 0.00 ATOM 294 C GLN 39 42.533 30.962 75.498 1.00 0.00 ATOM 295 N CYS 40 41.496 30.284 75.989 1.00 0.00 ATOM 296 CA CYS 40 41.015 29.057 75.351 1.00 0.00 ATOM 297 CB CYS 40 41.184 27.854 76.301 1.00 0.00 ATOM 298 SG CYS 40 41.157 26.185 75.516 1.00 0.00 ATOM 299 O CYS 40 38.866 30.141 75.494 1.00 0.00 ATOM 300 C CYS 40 39.539 29.250 74.970 1.00 0.00 ATOM 301 N ALA 41 39.045 28.420 74.054 1.00 0.00 ATOM 302 CA ALA 41 37.669 28.522 73.585 1.00 0.00 ATOM 303 CB ALA 41 37.477 29.840 72.839 1.00 0.00 ATOM 304 O ALA 41 38.152 26.503 72.402 1.00 0.00 ATOM 305 C ALA 41 37.316 27.361 72.670 1.00 0.00 ATOM 306 N VAL 42 36.073 27.345 72.190 1.00 0.00 ATOM 307 CA VAL 42 35.594 26.294 71.289 1.00 0.00 ATOM 308 CB VAL 42 34.325 25.594 71.838 1.00 0.00 ATOM 309 CG1 VAL 42 33.908 24.476 70.902 1.00 0.00 ATOM 310 CG2 VAL 42 34.574 25.047 73.236 1.00 0.00 ATOM 311 O VAL 42 34.528 27.909 69.893 1.00 0.00 ATOM 312 C VAL 42 35.231 26.912 69.944 1.00 0.00 ATOM 313 N ALA 43 35.711 26.339 68.851 1.00 0.00 ATOM 314 CA ALA 43 35.356 26.893 67.562 1.00 0.00 ATOM 315 CB ALA 43 36.584 27.438 66.841 1.00 0.00 ATOM 316 O ALA 43 34.799 24.639 66.977 1.00 0.00 ATOM 317 C ALA 43 34.663 25.839 66.724 1.00 0.00 ATOM 318 N ILE 44 33.896 26.302 65.740 1.00 0.00 ATOM 319 CA ILE 44 33.167 25.413 64.844 1.00 0.00 ATOM 320 CB ILE 44 31.867 26.089 64.340 1.00 0.00 ATOM 321 CG1 ILE 44 31.074 25.136 63.444 1.00 0.00 ATOM 322 CG2 ILE 44 32.200 27.354 63.587 1.00 0.00 ATOM 323 CD1 ILE 44 30.455 23.960 64.160 1.00 0.00 ATOM 324 O ILE 44 34.937 25.909 63.306 1.00 0.00 ATOM 325 C ILE 44 34.107 25.090 63.689 1.00 0.00 ATOM 326 N ASP 45 33.991 23.883 63.154 1.00 0.00 ATOM 327 CA ASP 45 34.858 23.461 62.072 1.00 0.00 ATOM 328 CB ASP 45 36.044 22.693 62.634 1.00 0.00 ATOM 329 CG ASP 45 36.872 22.048 61.552 1.00 0.00 ATOM 330 OD1 ASP 45 36.980 22.645 60.463 1.00 0.00 ATOM 331 OD2 ASP 45 37.419 20.954 61.797 1.00 0.00 ATOM 332 O ASP 45 33.655 21.530 61.289 1.00 0.00 ATOM 333 C ASP 45 34.162 22.622 61.016 1.00 0.00 ATOM 334 N ASN 46 34.161 23.141 59.797 1.00 0.00 ATOM 335 CA ASN 46 33.526 22.474 58.675 1.00 0.00 ATOM 336 CB ASN 46 32.517 23.425 58.039 1.00 0.00 ATOM 337 CG ASN 46 33.113 24.788 57.748 1.00 0.00 ATOM 338 ND2 ASN 46 33.669 25.431 58.777 1.00 0.00 ATOM 339 OD1 ASN 46 33.075 25.261 56.611 1.00 0.00 ATOM 340 O ASN 46 34.273 21.481 56.617 1.00 0.00 ATOM 341 C ASN 46 34.583 22.055 57.661 1.00 0.00 ATOM 342 N ILE 47 35.837 22.354 57.985 1.00 0.00 ATOM 343 CA ILE 47 36.963 22.012 57.129 1.00 0.00 ATOM 344 CB ILE 47 38.150 22.940 57.393 1.00 0.00 ATOM 345 CG1 ILE 47 37.730 24.391 57.167 1.00 0.00 ATOM 346 CG2 ILE 47 39.311 22.569 56.486 1.00 0.00 ATOM 347 CD1 ILE 47 38.747 25.399 57.653 1.00 0.00 ATOM 348 O ILE 47 36.941 19.648 56.739 1.00 0.00 ATOM 349 C ILE 47 37.394 20.574 57.407 1.00 0.00 ATOM 350 N GLY 48 38.258 20.387 58.397 1.00 0.00 ATOM 351 CA GLY 48 38.708 19.048 58.720 1.00 0.00 ATOM 352 O GLY 48 40.929 18.310 59.190 1.00 0.00 ATOM 353 C GLY 48 39.996 19.038 59.514 1.00 0.00 ATOM 354 N ALA 49 40.040 19.845 60.567 1.00 0.00 ATOM 355 CA ALA 49 41.217 19.955 61.414 1.00 0.00 ATOM 356 CB ALA 49 41.272 21.336 62.032 1.00 0.00 ATOM 357 O ALA 49 40.197 18.529 63.036 1.00 0.00 ATOM 358 C ALA 49 41.238 18.902 62.504 1.00 0.00 ATOM 359 N GLY 50 42.432 18.429 62.846 1.00 0.00 ATOM 360 CA GLY 50 42.547 17.412 63.878 1.00 0.00 ATOM 361 O GLY 50 43.965 18.921 65.075 1.00 0.00 ATOM 362 C GLY 50 43.305 17.883 65.097 1.00 0.00 ATOM 363 N THR 51 43.222 17.114 66.169 1.00 0.00 ATOM 364 CA THR 51 43.912 17.476 67.394 1.00 0.00 ATOM 365 CB THR 51 43.698 16.399 68.476 1.00 0.00 ATOM 366 CG2 THR 51 43.952 15.014 67.907 1.00 0.00 ATOM 367 OG1 THR 51 44.577 16.647 69.580 1.00 0.00 ATOM 368 O THR 51 46.090 16.849 66.551 1.00 0.00 ATOM 369 C THR 51 45.414 17.683 67.167 1.00 0.00 ATOM 370 N GLY 52 45.926 18.811 67.655 1.00 0.00 ATOM 371 CA GLY 52 47.339 19.115 67.506 1.00 0.00 ATOM 372 O GLY 52 48.688 20.776 66.431 1.00 0.00 ATOM 373 C GLY 52 47.662 20.093 66.387 1.00 0.00 ATOM 374 N GLU 53 46.788 20.171 65.387 1.00 0.00 ATOM 375 CA GLU 53 47.005 21.062 64.253 1.00 0.00 ATOM 376 CB GLU 53 46.123 20.635 63.084 1.00 0.00 ATOM 377 CG GLU 53 46.341 19.191 62.696 1.00 0.00 ATOM 378 CD GLU 53 45.699 18.840 61.378 1.00 0.00 ATOM 379 OE1 GLU 53 46.193 19.304 60.326 1.00 0.00 ATOM 380 OE2 GLU 53 44.693 18.101 61.391 1.00 0.00 ATOM 381 O GLU 53 45.954 22.910 65.368 1.00 0.00 ATOM 382 C GLU 53 46.780 22.541 64.542 1.00 0.00 ATOM 383 N TRP 54 47.546 23.386 63.862 1.00 0.00 ATOM 384 CA TRP 54 47.424 24.829 64.011 1.00 0.00 ATOM 385 CB TRP 54 48.766 25.489 63.696 1.00 0.00 ATOM 386 CG TRP 54 49.758 25.374 64.797 1.00 0.00 ATOM 387 CD1 TRP 54 49.799 24.418 65.758 1.00 0.00 ATOM 388 CD2 TRP 54 50.846 26.259 65.061 1.00 0.00 ATOM 389 CE2 TRP 54 51.509 25.778 66.207 1.00 0.00 ATOM 390 CE3 TRP 54 51.327 27.416 64.439 1.00 0.00 ATOM 391 NE1 TRP 54 50.847 24.652 66.618 1.00 0.00 ATOM 392 CZ2 TRP 54 52.634 26.412 66.748 1.00 0.00 ATOM 393 CZ3 TRP 54 52.440 28.049 64.974 1.00 0.00 ATOM 394 CH2 TRP 54 53.084 27.542 66.121 1.00 0.00 ATOM 395 O TRP 54 46.313 24.807 61.894 1.00 0.00 ATOM 396 C TRP 54 46.355 25.297 63.024 1.00 0.00 ATOM 397 N VAL 55 45.492 26.222 63.446 1.00 0.00 ATOM 398 CA VAL 55 44.424 26.723 62.573 1.00 0.00 ATOM 399 CB VAL 55 43.044 26.056 62.896 1.00 0.00 ATOM 400 CG1 VAL 55 43.152 24.547 62.789 1.00 0.00 ATOM 401 CG2 VAL 55 42.564 26.457 64.280 1.00 0.00 ATOM 402 O VAL 55 44.660 28.870 63.596 1.00 0.00 ATOM 403 C VAL 55 44.230 28.233 62.639 1.00 0.00 ATOM 404 N LEU 56 43.596 28.797 61.611 1.00 0.00 ATOM 405 CA LEU 56 43.316 30.232 61.562 1.00 0.00 ATOM 406 CB LEU 56 43.602 30.825 60.180 1.00 0.00 ATOM 407 CG LEU 56 44.974 31.464 59.926 1.00 0.00 ATOM 408 CD1 LEU 56 45.245 32.592 60.930 1.00 0.00 ATOM 409 CD2 LEU 56 46.032 30.394 60.031 1.00 0.00 ATOM 410 O LEU 56 40.962 30.069 61.135 1.00 0.00 ATOM 411 C LEU 56 41.854 30.468 61.889 1.00 0.00 ATOM 412 N LEU 57 41.611 31.138 63.008 1.00 0.00 ATOM 413 CA LEU 57 40.252 31.403 63.447 1.00 0.00 ATOM 414 CB LEU 57 40.136 31.149 64.953 1.00 0.00 ATOM 415 CG LEU 57 40.557 29.764 65.452 1.00 0.00 ATOM 416 CD1 LEU 57 40.594 29.749 66.964 1.00 0.00 ATOM 417 CD2 LEU 57 39.609 28.727 64.923 1.00 0.00 ATOM 418 O LEU 57 40.530 33.748 63.024 1.00 0.00 ATOM 419 C LEU 57 39.756 32.805 63.142 1.00 0.00 ATOM 420 N VAL 58 38.442 32.923 63.019 1.00 0.00 ATOM 421 CA VAL 58 37.800 34.197 62.765 1.00 0.00 ATOM 422 CB VAL 58 37.308 34.280 61.291 1.00 0.00 ATOM 423 CG1 VAL 58 36.301 33.180 61.004 1.00 0.00 ATOM 424 CG2 VAL 58 36.726 35.653 61.015 1.00 0.00 ATOM 425 O VAL 58 35.893 33.343 63.982 1.00 0.00 ATOM 426 C VAL 58 36.640 34.304 63.765 1.00 0.00 ATOM 427 N SER 59 36.508 35.466 64.394 1.00 0.00 ATOM 428 CA SER 59 35.459 35.671 65.384 1.00 0.00 ATOM 429 CB SER 59 36.091 35.956 66.747 1.00 0.00 ATOM 430 OG SER 59 37.114 36.932 66.630 1.00 0.00 ATOM 431 O SER 59 34.704 37.494 64.032 1.00 0.00 ATOM 432 C SER 59 34.500 36.789 65.018 1.00 0.00 ATOM 433 N GLY 60 33.449 36.936 65.821 1.00 0.00 ATOM 434 CA GLY 60 32.457 37.969 65.583 1.00 0.00 ATOM 435 O GLY 60 31.336 36.443 64.124 1.00 0.00 ATOM 436 C GLY 60 31.484 37.613 64.476 1.00 0.00 ATOM 437 N SER 61 30.816 38.624 63.928 1.00 0.00 ATOM 438 CA SER 61 29.854 38.420 62.849 1.00 0.00 ATOM 439 CB SER 61 29.276 39.775 62.408 1.00 0.00 ATOM 440 OG SER 61 28.336 39.637 61.354 1.00 0.00 ATOM 441 O SER 61 29.846 36.987 60.914 1.00 0.00 ATOM 442 C SER 61 30.511 37.707 61.659 1.00 0.00 ATOM 443 N SER 62 31.817 37.904 61.488 1.00 0.00 ATOM 444 CA SER 62 32.544 37.275 60.388 1.00 0.00 ATOM 445 CB SER 62 34.004 37.730 60.389 1.00 0.00 ATOM 446 OG SER 62 34.092 39.126 60.188 1.00 0.00 ATOM 447 O SER 62 32.430 35.051 59.485 1.00 0.00 ATOM 448 C SER 62 32.482 35.757 60.493 1.00 0.00 ATOM 449 N ALA 63 32.488 35.263 61.726 1.00 0.00 ATOM 450 CA ALA 63 32.426 33.835 61.976 1.00 0.00 ATOM 451 CB ALA 63 32.491 33.568 63.473 1.00 0.00 ATOM 452 O ALA 63 31.175 32.144 60.827 1.00 0.00 ATOM 453 C ALA 63 31.150 33.238 61.394 1.00 0.00 ATOM 454 N ARG 64 30.034 33.951 61.532 1.00 0.00 ATOM 455 CA ARG 64 28.758 33.458 61.011 1.00 0.00 ATOM 456 CB ARG 64 27.609 34.396 61.403 1.00 0.00 ATOM 457 CG ARG 64 27.341 34.486 62.901 1.00 0.00 ATOM 458 CD ARG 64 25.964 35.066 63.172 1.00 0.00 ATOM 459 NE ARG 64 25.838 36.431 62.677 1.00 0.00 ATOM 460 CZ ARG 64 26.442 37.476 63.227 1.00 0.00 ATOM 461 NH1 ARG 64 26.277 38.689 62.711 1.00 0.00 ATOM 462 NH2 ARG 64 27.203 37.307 64.302 1.00 0.00 ATOM 463 O ARG 64 28.375 32.284 58.943 1.00 0.00 ATOM 464 C ARG 64 28.803 33.304 59.492 1.00 0.00 ATOM 465 N GLN 65 29.321 34.325 58.817 1.00 0.00 ATOM 466 CA GLN 65 29.443 34.304 57.365 1.00 0.00 ATOM 467 CB GLN 65 30.024 35.629 56.874 1.00 0.00 ATOM 468 CG GLN 65 29.077 36.795 57.037 1.00 0.00 ATOM 469 CD GLN 65 27.948 36.758 56.027 1.00 0.00 ATOM 470 OE1 GLN 65 27.343 35.708 55.786 1.00 0.00 ATOM 471 NE2 GLN 65 27.647 37.912 55.441 1.00 0.00 ATOM 472 O GLN 65 30.005 32.346 56.106 1.00 0.00 ATOM 473 C GLN 65 30.356 33.164 56.954 1.00 0.00 ATOM 474 N ALA 66 31.531 33.118 57.574 1.00 0.00 ATOM 475 CA ALA 66 32.518 32.085 57.288 1.00 0.00 ATOM 476 CB ALA 66 33.749 32.291 58.155 1.00 0.00 ATOM 477 O ALA 66 32.474 29.721 56.932 1.00 0.00 ATOM 478 C ALA 66 31.966 30.682 57.504 1.00 0.00 ATOM 479 N HIS 67 30.924 30.564 58.323 1.00 0.00 ATOM 480 CA HIS 67 30.336 29.261 58.602 1.00 0.00 ATOM 481 CB HIS 67 29.607 29.278 59.946 1.00 0.00 ATOM 482 CG HIS 67 29.026 27.953 60.333 1.00 0.00 ATOM 483 CD2 HIS 67 27.745 27.569 60.548 1.00 0.00 ATOM 484 ND1 HIS 67 29.799 26.829 60.527 1.00 0.00 ATOM 485 CE1 HIS 67 29.020 25.810 60.845 1.00 0.00 ATOM 486 NE2 HIS 67 27.769 26.232 60.865 1.00 0.00 ATOM 487 O HIS 67 29.621 27.833 56.812 1.00 0.00 ATOM 488 C HIS 67 29.372 28.814 57.513 1.00 0.00 ATOM 489 N LYS 68 28.265 29.530 57.379 1.00 0.00 ATOM 490 CA LYS 68 27.272 29.185 56.373 1.00 0.00 ATOM 491 CB LYS 68 26.307 28.131 56.935 1.00 0.00 ATOM 492 CG LYS 68 26.190 26.890 56.054 1.00 0.00 ATOM 493 CD LYS 68 25.265 25.838 56.650 1.00 0.00 ATOM 494 CE LYS 68 25.794 25.297 57.979 1.00 0.00 ATOM 495 NZ LYS 68 27.099 24.582 57.836 1.00 0.00 ATOM 496 O LYS 68 26.470 30.710 54.703 1.00 0.00 ATOM 497 C LYS 68 26.505 30.417 55.898 1.00 0.00 ATOM 498 N SER 69 25.904 31.136 56.843 1.00 0.00 ATOM 499 CA SER 69 25.136 32.345 56.549 1.00 0.00 ATOM 500 CB SER 69 23.760 31.989 55.996 1.00 0.00 ATOM 501 OG SER 69 22.976 31.365 57.000 1.00 0.00 ATOM 502 O SER 69 25.554 32.805 58.856 1.00 0.00 ATOM 503 C SER 69 24.947 33.123 57.837 1.00 0.00 ATOM 504 N GLU 70 24.088 34.136 57.793 1.00 0.00 ATOM 505 CA GLU 70 23.822 34.951 58.968 1.00 0.00 ATOM 506 CB GLU 70 23.066 36.215 58.569 1.00 0.00 ATOM 507 CG GLU 70 23.961 37.316 58.055 1.00 0.00 ATOM 508 CD GLU 70 24.963 37.778 59.102 1.00 0.00 ATOM 509 OE1 GLU 70 24.530 38.181 60.207 1.00 0.00 ATOM 510 OE2 GLU 70 26.182 37.737 58.821 1.00 0.00 ATOM 511 O GLU 70 23.186 34.485 61.224 1.00 0.00 ATOM 512 C GLU 70 23.038 34.205 60.039 1.00 0.00 ATOM 513 N THR 71 22.212 33.252 59.621 1.00 0.00 ATOM 514 CA THR 71 21.392 32.483 60.552 1.00 0.00 ATOM 515 CB THR 71 20.276 31.754 59.821 1.00 0.00 ATOM 516 CG2 THR 71 19.589 32.699 58.852 1.00 0.00 ATOM 517 OG1 THR 71 20.830 30.649 59.096 1.00 0.00 ATOM 518 O THR 71 21.629 30.546 61.947 1.00 0.00 ATOM 519 C THR 71 22.194 31.446 61.317 1.00 0.00 ATOM 520 N SER 72 23.513 31.565 61.255 1.00 0.00 ATOM 521 CA SER 72 24.377 30.631 61.952 1.00 0.00 ATOM 522 CB SER 72 25.643 30.378 61.134 1.00 0.00 ATOM 523 OG SER 72 25.317 29.682 59.936 1.00 0.00 ATOM 524 O SER 72 25.234 32.283 63.480 1.00 0.00 ATOM 525 C SER 72 24.719 31.170 63.331 1.00 0.00 ATOM 526 N PRO 73 24.404 30.388 64.365 1.00 0.00 ATOM 527 CA PRO 73 24.658 30.747 65.760 1.00 0.00 ATOM 528 CB PRO 73 23.628 29.904 66.513 1.00 0.00 ATOM 529 CG PRO 73 23.583 28.648 65.693 1.00 0.00 ATOM 530 CD PRO 73 23.599 29.154 64.267 1.00 0.00 ATOM 531 O PRO 73 26.331 29.569 67.000 1.00 0.00 ATOM 532 C PRO 73 26.094 30.454 66.185 1.00 0.00 ATOM 533 N VAL 74 27.050 31.196 65.631 1.00 0.00 ATOM 534 CA VAL 74 28.462 30.985 65.964 1.00 0.00 ATOM 535 CB VAL 74 29.187 30.136 64.889 1.00 0.00 ATOM 536 CG1 VAL 74 28.533 28.778 64.768 1.00 0.00 ATOM 537 CG2 VAL 74 29.187 30.859 63.555 1.00 0.00 ATOM 538 O VAL 74 28.874 33.323 65.572 1.00 0.00 ATOM 539 C VAL 74 29.245 32.286 66.122 1.00 0.00 ATOM 540 N ASP 75 30.330 32.234 66.879 1.00 0.00 ATOM 541 CA ASP 75 31.127 33.422 67.062 1.00 0.00 ATOM 542 CB ASP 75 30.903 34.017 68.461 1.00 0.00 ATOM 543 CG ASP 75 31.185 33.026 69.582 1.00 0.00 ATOM 544 OD1 ASP 75 32.160 32.245 69.465 1.00 0.00 ATOM 545 OD2 ASP 75 30.437 33.040 70.592 1.00 0.00 ATOM 546 O ASP 75 33.436 34.062 66.888 1.00 0.00 ATOM 547 C ASP 75 32.614 33.144 66.830 1.00 0.00 ATOM 548 N LEU 76 32.948 31.879 66.566 1.00 0.00 ATOM 549 CA LEU 76 34.326 31.455 66.314 1.00 0.00 ATOM 550 CB LEU 76 34.956 30.871 67.577 1.00 0.00 ATOM 551 CG LEU 76 36.342 31.397 67.985 1.00 0.00 ATOM 552 CD1 LEU 76 36.993 30.388 68.914 1.00 0.00 ATOM 553 CD2 LEU 76 37.194 31.638 66.768 1.00 0.00 ATOM 554 O LEU 76 33.801 29.299 65.397 1.00 0.00 ATOM 555 C LEU 76 34.356 30.386 65.223 1.00 0.00 ATOM 556 N CYS 77 35.024 30.675 64.113 1.00 0.00 ATOM 557 CA CYS 77 35.063 29.726 63.016 1.00 0.00 ATOM 558 CB CYS 77 34.087 30.201 61.942 1.00 0.00 ATOM 559 SG CYS 77 33.743 29.047 60.608 1.00 0.00 ATOM 560 O CYS 77 37.178 30.484 62.109 1.00 0.00 ATOM 561 C CYS 77 36.460 29.525 62.411 1.00 0.00 ATOM 562 N VAL 78 36.851 28.272 62.233 1.00 0.00 ATOM 563 CA VAL 78 38.153 28.002 61.651 1.00 0.00 ATOM 564 CB VAL 78 38.631 26.583 62.017 1.00 0.00 ATOM 565 CG1 VAL 78 37.550 25.578 61.696 1.00 0.00 ATOM 566 CG2 VAL 78 39.896 26.259 61.258 1.00 0.00 ATOM 567 O VAL 78 37.221 27.578 59.471 1.00 0.00 ATOM 568 C VAL 78 38.075 28.172 60.131 1.00 0.00 ATOM 569 N ILE 79 38.968 28.993 59.584 1.00 0.00 ATOM 570 CA ILE 79 38.980 29.252 58.144 1.00 0.00 ATOM 571 CB ILE 79 39.040 30.778 57.858 1.00 0.00 ATOM 572 CG1 ILE 79 40.256 31.401 58.547 1.00 0.00 ATOM 573 CG2 ILE 79 37.759 31.442 58.332 1.00 0.00 ATOM 574 CD1 ILE 79 41.524 31.342 57.710 1.00 0.00 ATOM 575 O ILE 79 40.071 28.434 56.174 1.00 0.00 ATOM 576 C ILE 79 40.108 28.544 57.398 1.00 0.00 ATOM 577 N GLY 80 41.102 28.059 58.136 1.00 0.00 ATOM 578 CA GLY 80 42.193 27.358 57.493 1.00 0.00 ATOM 579 O GLY 80 43.176 26.851 59.625 1.00 0.00 ATOM 580 C GLY 80 43.131 26.604 58.416 1.00 0.00 ATOM 581 N ILE 81 43.880 25.668 57.838 1.00 0.00 ATOM 582 CA ILE 81 44.856 24.880 58.588 1.00 0.00 ATOM 583 CB ILE 81 44.685 23.366 58.341 1.00 0.00 ATOM 584 CG1 ILE 81 43.326 22.900 58.863 1.00 0.00 ATOM 585 CG2 ILE 81 45.817 22.596 59.013 1.00 0.00 ATOM 586 CD1 ILE 81 42.156 23.360 58.020 1.00 0.00 ATOM 587 O ILE 81 46.550 25.210 56.923 1.00 0.00 ATOM 588 C ILE 81 46.241 25.306 58.110 1.00 0.00 ATOM 589 N VAL 82 47.052 25.792 59.043 1.00 0.00 ATOM 590 CA VAL 82 48.407 26.256 58.764 1.00 0.00 ATOM 591 CB VAL 82 49.056 26.866 60.038 1.00 0.00 ATOM 592 CG1 VAL 82 50.437 27.419 59.728 1.00 0.00 ATOM 593 CG2 VAL 82 48.161 27.968 60.592 1.00 0.00 ATOM 594 O VAL 82 49.405 24.081 58.944 1.00 0.00 ATOM 595 C VAL 82 49.277 25.107 58.271 1.00 0.00 ATOM 596 N ASP 83 49.873 25.283 57.095 1.00 0.00 ATOM 597 CA ASP 83 50.737 24.261 56.498 1.00 0.00 ATOM 598 CB ASP 83 50.739 24.401 54.974 1.00 0.00 ATOM 599 CG ASP 83 49.349 24.313 54.379 1.00 0.00 ATOM 600 OD1 ASP 83 48.717 23.243 54.479 1.00 0.00 ATOM 601 OD2 ASP 83 48.886 25.320 53.811 1.00 0.00 ATOM 602 O ASP 83 52.919 23.448 57.099 1.00 0.00 ATOM 603 C ASP 83 52.157 24.416 57.022 1.00 0.00 ATOM 604 N GLU 84 52.497 25.654 57.368 1.00 0.00 ATOM 605 CA GLU 84 53.811 26.005 57.895 1.00 0.00 ATOM 606 CB GLU 84 54.916 25.731 56.863 1.00 0.00 ATOM 607 CG GLU 84 54.704 26.352 55.490 1.00 0.00 ATOM 608 CD GLU 84 55.926 26.191 54.603 1.00 0.00 ATOM 609 OE1 GLU 84 56.505 25.082 54.587 1.00 0.00 ATOM 610 OE2 GLU 84 56.313 27.164 53.914 1.00 0.00 ATOM 611 O GLU 84 53.102 28.307 57.896 1.00 0.00 ATOM 612 C GLU 84 53.900 27.464 58.313 1.00 0.00 ATOM 613 N VAL 85 54.885 27.746 59.152 1.00 0.00 ATOM 614 CA VAL 85 55.127 29.090 59.618 1.00 0.00 ATOM 615 CB VAL 85 54.614 29.292 61.060 1.00 0.00 ATOM 616 CG1 VAL 85 54.950 30.685 61.538 1.00 0.00 ATOM 617 CG2 VAL 85 53.107 29.093 61.101 1.00 0.00 ATOM 618 O VAL 85 57.403 28.667 60.273 1.00 0.00 ATOM 619 C VAL 85 56.630 29.307 59.552 1.00 0.00 ATOM 620 N VAL 86 57.043 30.194 58.654 1.00 0.00 ATOM 621 CA VAL 86 58.455 30.490 58.472 1.00 0.00 ATOM 622 CB VAL 86 58.803 30.593 56.977 1.00 0.00 ATOM 623 CG1 VAL 86 58.376 29.321 56.263 1.00 0.00 ATOM 624 CG2 VAL 86 58.123 31.797 56.363 1.00 0.00 ATOM 625 O VAL 86 58.030 32.450 59.794 1.00 0.00 ATOM 626 C VAL 86 58.857 31.775 59.182 1.00 0.00 ATOM 627 N SER 87 60.139 32.101 59.099 1.00 0.00 ATOM 628 CA SER 87 60.687 33.284 59.751 1.00 0.00 ATOM 629 CB SER 87 60.563 33.144 61.271 1.00 0.00 ATOM 630 OG SER 87 61.303 34.143 61.942 1.00 0.00 ATOM 631 O SER 87 63.045 32.832 59.972 1.00 0.00 ATOM 632 C SER 87 62.155 33.428 59.356 1.00 0.00 ATOM 633 N GLY 88 62.393 34.221 58.316 1.00 0.00 ATOM 634 CA GLY 88 63.744 34.429 57.833 1.00 0.00 ATOM 635 O GLY 88 65.486 32.973 57.096 1.00 0.00 ATOM 636 C GLY 88 64.276 33.175 57.171 1.00 0.00 ATOM 637 N GLY 89 63.372 32.328 56.688 1.00 0.00 ATOM 638 CA GLY 89 63.790 31.093 56.048 1.00 0.00 ATOM 639 O GLY 89 63.954 28.764 56.558 1.00 0.00 ATOM 640 C GLY 89 63.735 29.896 56.988 1.00 0.00 ATOM 641 N GLN 90 63.444 30.149 58.267 1.00 0.00 ATOM 642 CA GLN 90 63.351 29.098 59.280 1.00 0.00 ATOM 643 CB GLN 90 63.947 29.563 60.612 1.00 0.00 ATOM 644 CG GLN 90 65.450 29.766 60.603 1.00 0.00 ATOM 645 CD GLN 90 66.008 30.082 61.986 1.00 0.00 ATOM 646 OE1 GLN 90 65.653 31.091 62.597 1.00 0.00 ATOM 647 NE2 GLN 90 66.888 29.218 62.481 1.00 0.00 ATOM 648 O GLN 90 61.039 29.478 59.816 1.00 0.00 ATOM 649 C GLN 90 61.914 28.659 59.528 1.00 0.00 ATOM 650 N VAL 91 61.682 27.354 59.439 1.00 0.00 ATOM 651 CA VAL 91 60.352 26.808 59.651 1.00 0.00 ATOM 652 CB VAL 91 60.207 25.484 58.910 1.00 0.00 ATOM 653 CG1 VAL 91 58.858 24.866 59.213 1.00 0.00 ATOM 654 CG2 VAL 91 60.363 25.718 57.420 1.00 0.00 ATOM 655 O VAL 91 60.442 25.626 61.731 1.00 0.00 ATOM 656 C VAL 91 60.008 26.600 61.127 1.00 0.00 ATOM 657 N ILE 92 59.215 27.513 61.690 1.00 0.00 ATOM 658 CA ILE 92 58.802 27.429 63.092 1.00 0.00 ATOM 659 CB ILE 92 58.217 28.773 63.603 1.00 0.00 ATOM 660 CG1 ILE 92 59.325 29.831 63.670 1.00 0.00 ATOM 661 CG2 ILE 92 57.577 28.583 64.980 1.00 0.00 ATOM 662 CD1 ILE 92 58.899 31.132 64.329 1.00 0.00 ATOM 663 O ILE 92 57.660 25.748 64.375 1.00 0.00 ATOM 664 C ILE 92 57.754 26.342 63.299 1.00 0.00 ATOM 665 N PHE 93 56.965 26.089 62.264 1.00 0.00 ATOM 666 CA PHE 93 55.930 25.071 62.327 1.00 0.00 ATOM 667 CB PHE 93 54.628 25.680 62.883 1.00 0.00 ATOM 668 CG PHE 93 53.459 24.733 62.877 1.00 0.00 ATOM 669 CD1 PHE 93 52.593 24.684 61.786 1.00 0.00 ATOM 670 CD2 PHE 93 53.252 23.855 63.940 1.00 0.00 ATOM 671 CE1 PHE 93 51.538 23.773 61.747 1.00 0.00 ATOM 672 CE2 PHE 93 52.199 22.936 63.915 1.00 0.00 ATOM 673 CZ PHE 93 51.340 22.894 62.816 1.00 0.00 ATOM 674 O PHE 93 55.845 25.194 59.939 1.00 0.00 ATOM 675 C PHE 93 55.712 24.491 60.934 1.00 0.00 ATOM 676 N HIS 94 55.405 23.199 60.874 1.00 0.00 ATOM 677 CA HIS 94 55.156 22.512 59.613 1.00 0.00 ATOM 678 CB HIS 94 56.406 21.746 59.175 1.00 0.00 ATOM 679 CG HIS 94 56.388 21.343 57.733 1.00 0.00 ATOM 680 CD2 HIS 94 55.474 20.654 57.011 1.00 0.00 ATOM 681 ND1 HIS 94 57.375 21.718 56.845 1.00 0.00 ATOM 682 CE1 HIS 94 57.064 21.283 55.637 1.00 0.00 ATOM 683 NE2 HIS 94 55.915 20.635 55.710 1.00 0.00 ATOM 684 O HIS 94 53.964 20.824 60.827 1.00 0.00 ATOM 685 C HIS 94 53.998 21.534 59.824 1.00 0.00 ATOM 686 N LYS 95 53.050 21.491 58.889 1.00 0.00 ATOM 687 CA LYS 95 51.907 20.584 59.024 1.00 0.00 ATOM 688 CB LYS 95 50.741 21.038 58.142 1.00 0.00 ATOM 689 CG LYS 95 49.423 20.384 58.534 1.00 0.00 ATOM 690 CD LYS 95 48.366 20.496 57.455 1.00 0.00 ATOM 691 CE LYS 95 48.663 19.562 56.296 1.00 0.00 ATOM 692 NZ LYS 95 47.540 19.520 55.317 1.00 0.00 ATOM 693 O LYS 95 52.978 18.902 57.679 1.00 0.00 ATOM 694 C LYS 95 52.269 19.142 58.658 1.00 0.00 ENDMDL # command:# Prefix for output files set to decoys/ # command:# request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_666134135.pdb -s /var/tmp/to_scwrl_666134135.seq -o /var/tmp/from_scwrl_666134135.pdb > /var/tmp/scwrl_666134135.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_666134135.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 88 # copying to AlignedFragments data structure # command:Warning: Couldn't open file decoys/model2.gdt for output # fraction of real conformation used = 1.000 # GDT_score = -17.368 # GDT_score(maxd=8.000,maxw=2.900)= -15.653 # GDT_score(maxd=8.000,maxw=3.200)= -14.750 # GDT_score(maxd=8.000,maxw=3.500)= -13.889 # GDT_score(maxd=10.000,maxw=3.800)= -16.388 # GDT_score(maxd=10.000,maxw=4.000)= -15.779 # GDT_score(maxd=10.000,maxw=4.200)= -15.228 # GDT_score(maxd=12.000,maxw=4.300)= -17.912 # GDT_score(maxd=12.000,maxw=4.500)= -17.303 # GDT_score(maxd=12.000,maxw=4.700)= -16.746 # GDT_score(maxd=14.000,maxw=5.200)= -18.008 # GDT_score(maxd=14.000,maxw=5.500)= -17.256 # command:# request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1801926886.pdb -s /var/tmp/to_scwrl_1801926886.seq -o /var/tmp/from_scwrl_1801926886.pdb > /var/tmp/scwrl_1801926886.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1801926886.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 87 # copying to AlignedFragments data structure # command:Warning: Couldn't open file decoys/model3.gdt for output # fraction of real conformation used = 1.000 # GDT_score = -16.053 # GDT_score(maxd=8.000,maxw=2.900)= -13.819 # GDT_score(maxd=8.000,maxw=3.200)= -13.116 # GDT_score(maxd=8.000,maxw=3.500)= -12.533 # GDT_score(maxd=10.000,maxw=3.800)= -15.124 # GDT_score(maxd=10.000,maxw=4.000)= -14.684 # GDT_score(maxd=10.000,maxw=4.200)= -14.285 # GDT_score(maxd=12.000,maxw=4.300)= -17.074 # GDT_score(maxd=12.000,maxw=4.500)= -16.596 # GDT_score(maxd=12.000,maxw=4.700)= -16.108 # GDT_score(maxd=14.000,maxw=5.200)= -17.583 # GDT_score(maxd=14.000,maxw=5.500)= -16.854 # command:# request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1066870835.pdb -s /var/tmp/to_scwrl_1066870835.seq -o /var/tmp/from_scwrl_1066870835.pdb > /var/tmp/scwrl_1066870835.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1066870835.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 # Found a chain break before 89 # copying to AlignedFragments data structure # command:Warning: Couldn't open file decoys/model4.gdt for output # fraction of real conformation used = 1.000 # GDT_score = -23.158 # GDT_score(maxd=8.000,maxw=2.900)= -19.702 # GDT_score(maxd=8.000,maxw=3.200)= -18.877 # GDT_score(maxd=8.000,maxw=3.500)= -18.161 # GDT_score(maxd=10.000,maxw=3.800)= -21.207 # GDT_score(maxd=10.000,maxw=4.000)= -20.673 # GDT_score(maxd=10.000,maxw=4.200)= -20.189 # GDT_score(maxd=12.000,maxw=4.300)= -23.287 # GDT_score(maxd=12.000,maxw=4.500)= -22.720 # GDT_score(maxd=12.000,maxw=4.700)= -22.164 # GDT_score(maxd=14.000,maxw=5.200)= -23.644 # GDT_score(maxd=14.000,maxw=5.500)= -22.813 # command:# request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1043000279.pdb -s /var/tmp/to_scwrl_1043000279.seq -o /var/tmp/from_scwrl_1043000279.pdb > /var/tmp/scwrl_1043000279.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1043000279.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 # Found a chain break before 91 # copying to AlignedFragments data structure # command:Warning: Couldn't open file decoys/model5.gdt for output # fraction of real conformation used = 1.000 # GDT_score = -20.263 # GDT_score(maxd=8.000,maxw=2.900)= -18.713 # GDT_score(maxd=8.000,maxw=3.200)= -17.677 # GDT_score(maxd=8.000,maxw=3.500)= -16.777 # GDT_score(maxd=10.000,maxw=3.800)= -19.098 # GDT_score(maxd=10.000,maxw=4.000)= -18.439 # GDT_score(maxd=10.000,maxw=4.200)= -17.812 # GDT_score(maxd=12.000,maxw=4.300)= -20.505 # GDT_score(maxd=12.000,maxw=4.500)= -19.827 # GDT_score(maxd=12.000,maxw=4.700)= -19.208 # GDT_score(maxd=14.000,maxw=5.200)= -20.481 # GDT_score(maxd=14.000,maxw=5.500)= -19.601 # command:# request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_601602485.pdb -s /var/tmp/to_scwrl_601602485.seq -o /var/tmp/from_scwrl_601602485.pdb > /var/tmp/scwrl_601602485.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_601602485.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 T0306.try1-opt2.pdb looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # command:Warning: Couldn't open file decoys/try1.gdt for output # fraction of real conformation used = 1.000 # GDT_score = -16.316 # GDT_score(maxd=8.000,maxw=2.900)= -14.163 # GDT_score(maxd=8.000,maxw=3.200)= -13.329 # GDT_score(maxd=8.000,maxw=3.500)= -12.548 # GDT_score(maxd=10.000,maxw=3.800)= -14.943 # GDT_score(maxd=10.000,maxw=4.000)= -14.407 # GDT_score(maxd=10.000,maxw=4.200)= -13.921 # GDT_score(maxd=12.000,maxw=4.300)= -16.381 # GDT_score(maxd=12.000,maxw=4.500)= -15.840 # GDT_score(maxd=12.000,maxw=4.700)= -15.345 # GDT_score(maxd=14.000,maxw=5.200)= -16.609 # GDT_score(maxd=14.000,maxw=5.500)= -15.933 # command:# Prefix for output files set to # command:Warning: Couldn't open file T0306.try1-real.pdb for output Error: Couldn't open file T0306.try1-real.pdb for output superimposing iter= 0 total_weight= 1074 rmsd (weighted)= 16.0539 (unweighted)= 16.202 superimposing iter= 1 total_weight= 1750.26 rmsd (weighted)= 9.70265 (unweighted)= 16.2906 superimposing iter= 2 total_weight= 955.833 rmsd (weighted)= 8.11847 (unweighted)= 16.406 superimposing iter= 3 total_weight= 804.189 rmsd (weighted)= 7.46731 (unweighted)= 16.5062 superimposing iter= 4 total_weight= 757.559 rmsd (weighted)= 7.1013 (unweighted)= 16.5816 superimposing iter= 5 total_weight= 727.099 rmsd (weighted)= 6.9023 (unweighted)= 16.6336 EXPDTA T0306.try1-opt2.pdb MODEL 1 REMARK 44 REMARK 44 model 1 is called T0306.try1-opt2.pdb ATOM 1 N MET A 1 39.022 44.136 69.634 1.00 0.00 ATOM 2 CA MET A 1 37.626 43.701 69.971 1.00 0.00 ATOM 3 CB MET A 1 37.289 42.454 69.160 1.00 0.00 ATOM 4 CG MET A 1 35.937 41.805 69.537 1.00 0.00 ATOM 5 SD MET A 1 35.680 40.301 68.578 1.00 0.00 ATOM 6 CE MET A 1 34.970 41.026 67.096 1.00 0.00 ATOM 7 O MET A 1 38.473 42.749 71.998 1.00 0.00 ATOM 8 C MET A 1 37.555 43.388 71.461 1.00 0.00 ATOM 9 N LYS A 2 36.472 43.806 72.115 1.00 0.00 ATOM 10 CA LYS A 2 36.293 43.502 73.556 1.00 0.00 ATOM 11 CB LYS A 2 34.981 44.094 74.056 1.00 0.00 ATOM 12 CG LYS A 2 35.007 45.614 74.063 1.00 0.00 ATOM 13 CD LYS A 2 33.933 46.234 74.928 1.00 0.00 ATOM 14 CE LYS A 2 34.015 47.754 74.871 1.00 0.00 ATOM 15 NZ LYS A 2 33.571 48.478 76.117 1.00 0.00 ATOM 16 O LYS A 2 35.819 41.209 73.041 1.00 0.00 ATOM 17 C LYS A 2 36.353 42.004 73.811 1.00 0.00 ATOM 18 N LEU A 3 36.996 41.608 74.919 1.00 0.00 ATOM 19 CA LEU A 3 37.137 40.192 75.222 1.00 0.00 ATOM 20 CB LEU A 3 38.052 40.014 76.432 1.00 0.00 ATOM 21 CG LEU A 3 38.294 38.571 76.890 1.00 0.00 ATOM 22 CD1 LEU A 3 38.931 37.726 75.812 1.00 0.00 ATOM 23 CD2 LEU A 3 39.121 38.533 78.168 1.00 0.00 ATOM 24 O LEU A 3 35.578 38.378 75.019 1.00 0.00 ATOM 25 C LEU A 3 35.793 39.506 75.462 1.00 0.00 ATOM 26 N ALA A 4 34.915 40.139 76.192 1.00 0.00 ATOM 27 CA ALA A 4 33.602 39.572 76.490 1.00 0.00 ATOM 28 CB ALA A 4 32.840 40.407 77.494 1.00 0.00 ATOM 29 O ALA A 4 32.172 38.326 75.027 1.00 0.00 ATOM 30 C ALA A 4 32.807 39.363 75.203 1.00 0.00 ATOM 31 N VAL A 5 32.850 40.345 74.312 1.00 0.00 ATOM 32 CA VAL A 5 32.146 40.241 73.032 1.00 0.00 ATOM 33 CB VAL A 5 32.135 41.617 72.253 1.00 0.00 ATOM 34 CG1 VAL A 5 33.489 41.932 71.612 1.00 0.00 ATOM 35 CG2 VAL A 5 31.054 41.616 71.201 1.00 0.00 ATOM 36 O VAL A 5 32.154 38.372 71.526 1.00 0.00 ATOM 37 C VAL A 5 32.820 39.144 72.215 1.00 0.00 ATOM 38 N VAL A 6 34.229 39.028 72.318 1.00 0.00 ATOM 39 CA VAL A 6 34.997 37.981 71.658 1.00 0.00 ATOM 40 CB VAL A 6 36.506 38.080 71.973 1.00 0.00 ATOM 41 CG1 VAL A 6 37.250 36.918 71.326 1.00 0.00 ATOM 42 CG2 VAL A 6 37.057 39.401 71.458 1.00 0.00 ATOM 43 O VAL A 6 34.213 35.778 71.118 1.00 0.00 ATOM 44 C VAL A 6 34.488 36.583 72.013 1.00 0.00 ATOM 45 N THR A 7 34.347 36.280 73.294 1.00 0.00 ATOM 46 CA THR A 7 33.881 34.953 73.695 1.00 0.00 ATOM 47 CB THR A 7 34.040 34.721 75.214 1.00 0.00 ATOM 48 CG2 THR A 7 35.516 34.617 75.586 1.00 0.00 ATOM 49 OG1 THR A 7 33.439 35.803 75.933 1.00 0.00 ATOM 50 O THR A 7 31.990 33.637 73.013 1.00 0.00 ATOM 51 C THR A 7 32.419 34.754 73.308 1.00 0.00 ATOM 52 N GLY A 8 31.657 35.844 73.311 1.00 0.00 ATOM 53 CA GLY A 8 30.251 35.760 72.960 1.00 0.00 ATOM 54 O GLY A 8 29.208 34.480 71.225 1.00 0.00 ATOM 55 C GLY A 8 30.048 35.333 71.522 1.00 0.00 ATOM 56 N GLN A 9 30.910 35.951 70.601 1.00 0.00 ATOM 57 CA GLN A 9 30.847 35.628 69.187 1.00 0.00 ATOM 58 CB GLN A 9 31.634 36.653 68.367 1.00 0.00 ATOM 59 CG GLN A 9 30.995 38.031 68.318 1.00 0.00 ATOM 60 CD GLN A 9 31.856 39.047 67.593 1.00 0.00 ATOM 61 OE1 GLN A 9 32.987 38.753 67.206 1.00 0.00 ATOM 62 NE2 GLN A 9 31.321 40.248 67.406 1.00 0.00 ATOM 63 O GLN A 9 30.884 33.410 68.217 1.00 0.00 ATOM 64 C GLN A 9 31.446 34.238 68.952 1.00 0.00 ATOM 65 N ILE A 10 32.563 33.982 69.622 1.00 0.00 ATOM 66 CA ILE A 10 33.246 32.711 69.548 1.00 0.00 ATOM 67 CB ILE A 10 34.526 32.705 70.403 1.00 0.00 ATOM 68 CG1 ILE A 10 35.567 33.656 69.812 1.00 0.00 ATOM 69 CG2 ILE A 10 35.124 31.309 70.458 1.00 0.00 ATOM 70 CD1 ILE A 10 36.743 33.919 70.728 1.00 0.00 ATOM 71 O ILE A 10 32.179 30.635 69.350 1.00 0.00 ATOM 72 C ILE A 10 32.360 31.613 70.033 1.00 0.00 ATOM 73 N VAL A 11 31.787 31.797 71.207 1.00 0.00 ATOM 74 CA VAL A 11 30.959 30.763 71.802 1.00 0.00 ATOM 75 CB VAL A 11 30.437 31.186 73.187 1.00 0.00 ATOM 76 CG1 VAL A 11 29.423 30.177 73.705 1.00 0.00 ATOM 77 CG2 VAL A 11 31.581 31.272 74.185 1.00 0.00 ATOM 78 O VAL A 11 29.496 29.223 70.624 1.00 0.00 ATOM 79 C VAL A 11 29.794 30.410 70.871 1.00 0.00 ATOM 80 N CYS A 12 29.019 31.494 70.412 1.00 0.00 ATOM 81 CA CYS A 12 27.796 31.281 69.635 1.00 0.00 ATOM 82 CB CYS A 12 27.153 32.623 69.284 1.00 0.00 ATOM 83 SG CYS A 12 26.460 33.513 70.698 1.00 0.00 ATOM 84 O CYS A 12 27.650 29.451 68.086 1.00 0.00 ATOM 85 C CYS A 12 28.134 30.551 68.338 1.00 0.00 ATOM 86 N THR A 13 29.026 31.135 67.564 1.00 0.00 ATOM 87 CA THR A 13 29.369 30.607 66.261 1.00 0.00 ATOM 88 CB THR A 13 30.340 31.537 65.511 1.00 0.00 ATOM 89 CG2 THR A 13 30.716 30.942 64.163 1.00 0.00 ATOM 90 OG1 THR A 13 29.718 32.811 65.300 1.00 0.00 ATOM 91 O THR A 13 29.729 28.324 65.572 1.00 0.00 ATOM 92 C THR A 13 30.042 29.237 66.357 1.00 0.00 ATOM 93 N VAL A 14 30.929 29.079 67.320 1.00 0.00 ATOM 94 CA VAL A 14 31.627 27.809 67.500 1.00 0.00 ATOM 95 CB VAL A 14 32.628 27.843 68.666 1.00 0.00 ATOM 96 CG1 VAL A 14 33.061 26.455 69.065 1.00 0.00 ATOM 97 CG2 VAL A 14 33.833 28.631 68.250 1.00 0.00 ATOM 98 O VAL A 14 30.698 25.613 67.247 1.00 0.00 ATOM 99 C VAL A 14 30.639 26.693 67.834 1.00 0.00 ATOM 100 N ARG A 15 29.728 26.954 68.771 1.00 0.00 ATOM 101 CA ARG A 15 28.752 25.938 69.145 1.00 0.00 ATOM 102 CB ARG A 15 27.884 26.432 70.307 1.00 0.00 ATOM 103 CG ARG A 15 26.779 25.516 70.852 1.00 0.00 ATOM 104 CD ARG A 15 25.869 26.240 71.792 1.00 0.00 ATOM 105 NE ARG A 15 25.276 27.424 71.154 1.00 0.00 ATOM 106 CZ ARG A 15 24.706 28.450 71.785 1.00 0.00 ATOM 107 NH1 ARG A 15 24.593 28.503 73.115 1.00 0.00 ATOM 108 NH2 ARG A 15 24.214 29.458 71.069 1.00 0.00 ATOM 109 O ARG A 15 27.545 24.362 67.806 1.00 0.00 ATOM 110 C ARG A 15 27.863 25.539 67.969 1.00 0.00 ATOM 111 N HIS A 16 27.530 26.550 67.033 1.00 0.00 ATOM 112 CA HIS A 16 26.756 26.255 65.833 1.00 0.00 ATOM 113 CB HIS A 16 26.315 27.549 65.136 1.00 0.00 ATOM 114 CG HIS A 16 24.982 28.054 65.596 1.00 0.00 ATOM 115 CD2 HIS A 16 24.616 28.698 66.731 1.00 0.00 ATOM 116 ND1 HIS A 16 23.827 27.882 64.863 1.00 0.00 ATOM 117 CE1 HIS A 16 22.806 28.397 65.525 1.00 0.00 ATOM 118 NE2 HIS A 16 23.258 28.899 66.661 1.00 0.00 ATOM 119 O HIS A 16 27.058 24.340 64.417 1.00 0.00 ATOM 120 C HIS A 16 27.563 25.346 64.912 1.00 0.00 ATOM 121 N HIS A 17 28.839 25.719 64.691 1.00 0.00 ATOM 122 CA HIS A 17 29.690 24.928 63.822 1.00 0.00 ATOM 123 CB HIS A 17 30.929 25.679 63.464 1.00 0.00 ATOM 124 CG HIS A 17 30.712 26.708 62.400 1.00 0.00 ATOM 125 CD2 HIS A 17 30.841 28.053 62.411 1.00 0.00 ATOM 126 ND1 HIS A 17 30.268 26.376 61.137 1.00 0.00 ATOM 127 CE1 HIS A 17 30.186 27.468 60.398 1.00 0.00 ATOM 128 NE2 HIS A 17 30.525 28.504 61.145 1.00 0.00 ATOM 129 O HIS A 17 30.255 22.611 63.786 1.00 0.00 ATOM 130 C HIS A 17 30.065 23.611 64.475 1.00 0.00 ATOM 131 N GLY A 18 30.151 23.568 65.857 1.00 0.00 ATOM 132 CA GLY A 18 30.461 22.342 66.569 1.00 0.00 ATOM 133 O GLY A 18 29.622 20.136 66.089 1.00 0.00 ATOM 134 C GLY A 18 29.348 21.320 66.325 1.00 0.00 ATOM 135 N LEU A 19 28.105 21.782 66.370 1.00 0.00 ATOM 136 CA LEU A 19 26.965 20.919 66.070 1.00 0.00 ATOM 137 CB LEU A 19 25.651 21.651 66.349 1.00 0.00 ATOM 138 CG LEU A 19 25.332 21.935 67.818 1.00 0.00 ATOM 139 CD1 LEU A 19 24.092 22.807 67.940 1.00 0.00 ATOM 140 CD2 LEU A 19 25.076 20.639 68.573 1.00 0.00 ATOM 141 O LEU A 19 26.664 19.274 64.368 1.00 0.00 ATOM 142 C LEU A 19 26.978 20.453 64.634 1.00 0.00 ATOM 143 N ALA A 20 27.357 21.314 63.708 1.00 0.00 ATOM 144 CA ALA A 20 27.503 20.888 62.321 1.00 0.00 ATOM 145 CB ALA A 20 27.839 22.075 61.430 1.00 0.00 ATOM 146 O ALA A 20 28.295 18.790 61.496 1.00 0.00 ATOM 147 C ALA A 20 28.543 19.818 62.121 1.00 0.00 ATOM 148 N HIS A 21 29.592 20.096 62.992 1.00 0.00 ATOM 149 CA HIS A 21 30.703 19.151 62.963 1.00 0.00 ATOM 150 CB HIS A 21 31.900 19.717 63.741 1.00 0.00 ATOM 151 CG HIS A 21 32.513 20.942 63.131 1.00 0.00 ATOM 152 CD2 HIS A 21 32.352 21.510 61.910 1.00 0.00 ATOM 153 ND1 HIS A 21 33.425 21.726 63.801 1.00 0.00 ATOM 154 CE1 HIS A 21 33.799 22.727 63.023 1.00 0.00 ATOM 155 NE2 HIS A 21 33.164 22.619 61.869 1.00 0.00 ATOM 156 O HIS A 21 30.596 16.793 62.995 1.00 0.00 ATOM 157 C HIS A 21 30.320 17.819 63.557 1.00 0.00 ATOM 158 N ASP A 22 29.696 17.859 64.710 1.00 0.00 ATOM 159 CA ASP A 22 29.306 16.625 65.374 1.00 0.00 ATOM 160 CB ASP A 22 28.705 16.925 66.749 1.00 0.00 ATOM 161 CG ASP A 22 28.339 15.666 67.512 1.00 0.00 ATOM 162 OD1 ASP A 22 29.249 14.860 67.798 1.00 0.00 ATOM 163 OD2 ASP A 22 27.143 15.486 67.822 1.00 0.00 ATOM 164 O ASP A 22 28.457 14.634 64.318 1.00 0.00 ATOM 165 C ASP A 22 28.262 15.818 64.603 1.00 0.00 ATOM 166 N LYS A 23 27.196 16.463 64.241 1.00 0.00 ATOM 167 CA LYS A 23 26.035 15.777 63.699 1.00 0.00 ATOM 168 CB LYS A 23 24.756 16.551 64.021 1.00 0.00 ATOM 169 CG LYS A 23 24.430 16.623 65.504 1.00 0.00 ATOM 170 CD LYS A 23 23.141 17.391 65.749 1.00 0.00 ATOM 171 CE LYS A 23 22.793 17.425 67.229 1.00 0.00 ATOM 172 NZ LYS A 23 21.521 18.154 67.483 1.00 0.00 ATOM 173 O LYS A 23 25.239 14.873 61.664 1.00 0.00 ATOM 174 C LYS A 23 26.081 15.582 62.198 1.00 0.00 ATOM 175 N LEU A 24 27.075 16.360 61.356 1.00 0.00 ATOM 176 CA LEU A 24 27.069 16.354 59.890 1.00 0.00 ATOM 177 CB LEU A 24 26.724 17.732 59.323 1.00 0.00 ATOM 178 CG LEU A 24 25.313 18.249 59.607 1.00 0.00 ATOM 179 CD1 LEU A 24 25.135 19.657 59.058 1.00 0.00 ATOM 180 CD2 LEU A 24 24.271 17.351 58.958 1.00 0.00 ATOM 181 O LEU A 24 28.560 14.917 58.682 1.00 0.00 ATOM 182 C LEU A 24 28.438 15.942 59.360 1.00 0.00 ATOM 183 N LEU A 25 29.484 16.705 59.694 1.00 0.00 ATOM 184 CA LEU A 25 30.808 16.456 59.141 1.00 0.00 ATOM 185 CB LEU A 25 31.707 17.676 59.350 1.00 0.00 ATOM 186 CG LEU A 25 31.285 18.959 58.633 1.00 0.00 ATOM 187 CD1 LEU A 25 32.207 20.111 59.004 1.00 0.00 ATOM 188 CD2 LEU A 25 31.340 18.775 57.124 1.00 0.00 ATOM 189 O LEU A 25 32.448 14.714 59.238 1.00 0.00 ATOM 190 C LEU A 25 31.458 15.239 59.802 1.00 0.00 ATOM 191 N MET A 26 31.126 14.907 61.039 1.00 0.00 ATOM 192 CA MET A 26 31.585 13.724 61.775 1.00 0.00 ATOM 193 CB MET A 26 31.411 12.395 61.036 1.00 0.00 ATOM 194 CG MET A 26 29.966 11.947 60.898 1.00 0.00 ATOM 195 SD MET A 26 29.169 11.664 62.491 1.00 0.00 ATOM 196 CE MET A 26 30.015 10.181 63.035 1.00 0.00 ATOM 197 O MET A 26 33.940 13.719 61.316 1.00 0.00 ATOM 198 C MET A 26 33.055 13.742 62.170 1.00 0.00 ATOM 199 N VAL A 27 33.437 13.831 63.519 1.00 0.00 ATOM 200 CA VAL A 27 34.809 13.847 63.997 1.00 0.00 ATOM 201 CB VAL A 27 35.247 15.224 64.532 1.00 0.00 ATOM 202 CG1 VAL A 27 35.101 16.285 63.454 1.00 0.00 ATOM 203 CG2 VAL A 27 34.391 15.628 65.724 1.00 0.00 ATOM 204 O VAL A 27 34.063 12.336 65.677 1.00 0.00 ATOM 205 C VAL A 27 35.022 12.826 65.077 1.00 0.00 ATOM 206 N GLU A 28 36.264 12.480 65.297 1.00 0.00 ATOM 207 CA GLU A 28 36.632 11.577 66.368 1.00 0.00 ATOM 208 CB GLU A 28 37.975 10.908 66.067 1.00 0.00 ATOM 209 CG GLU A 28 37.935 9.933 64.900 1.00 0.00 ATOM 210 CD GLU A 28 36.939 8.810 65.114 1.00 0.00 ATOM 211 OE1 GLU A 28 37.026 8.129 66.158 1.00 0.00 ATOM 212 OE2 GLU A 28 36.071 8.611 64.237 1.00 0.00 ATOM 213 O GLU A 28 36.350 11.841 68.746 1.00 0.00 ATOM 214 C GLU A 28 36.720 12.347 67.681 1.00 0.00 ATOM 215 N MET A 29 37.206 13.496 67.660 1.00 0.00 ATOM 216 CA MET A 29 37.394 14.323 68.838 1.00 0.00 ATOM 217 CB MET A 29 38.725 13.912 69.511 1.00 0.00 ATOM 218 CG MET A 29 39.165 14.787 70.677 1.00 0.00 ATOM 219 SD MET A 29 38.121 14.568 72.115 1.00 0.00 ATOM 220 CE MET A 29 38.724 12.999 72.711 1.00 0.00 ATOM 221 O MET A 29 37.973 16.346 67.721 1.00 0.00 ATOM 222 C MET A 29 37.257 15.803 68.564 1.00 0.00 ATOM 223 N ILE A 30 36.368 16.447 69.260 1.00 0.00 ATOM 224 CA ILE A 30 36.140 17.857 69.078 1.00 0.00 ATOM 225 CB ILE A 30 34.746 18.019 68.315 1.00 0.00 ATOM 226 CG1 ILE A 30 34.357 19.481 68.121 1.00 0.00 ATOM 227 CG2 ILE A 30 33.656 17.283 69.074 1.00 0.00 ATOM 228 CD1 ILE A 30 33.161 19.655 67.200 1.00 0.00 ATOM 229 O ILE A 30 35.750 18.216 71.384 1.00 0.00 ATOM 230 C ILE A 30 36.382 18.554 70.392 1.00 0.00 ATOM 231 N ASP A 31 37.272 19.506 70.425 1.00 0.00 ATOM 232 CA ASP A 31 37.583 20.158 71.666 1.00 0.00 ATOM 233 CB ASP A 31 39.050 19.928 72.040 1.00 0.00 ATOM 234 CG ASP A 31 39.357 18.471 72.322 1.00 0.00 ATOM 235 OD1 ASP A 31 38.631 17.857 73.132 1.00 0.00 ATOM 236 OD2 ASP A 31 40.325 17.943 71.734 1.00 0.00 ATOM 237 O ASP A 31 38.095 22.252 70.591 1.00 0.00 ATOM 238 C ASP A 31 37.485 21.673 71.510 1.00 0.00 ATOM 239 N PRO A 32 36.779 22.189 72.453 1.00 0.00 ATOM 240 CA PRO A 32 36.829 23.636 72.544 1.00 0.00 ATOM 241 CB PRO A 32 35.813 23.944 73.637 1.00 0.00 ATOM 242 CG PRO A 32 35.767 22.704 74.451 1.00 0.00 ATOM 243 CD PRO A 32 36.004 21.588 73.552 1.00 0.00 ATOM 244 O PRO A 32 38.521 23.556 74.264 1.00 0.00 ATOM 245 C PRO A 32 38.106 24.110 73.243 1.00 0.00 ATOM 246 N GLN A 33 38.851 25.151 72.688 1.00 0.00 ATOM 247 CA GLN A 33 40.051 25.667 73.316 1.00 0.00 ATOM 248 CB GLN A 33 41.327 25.198 72.613 1.00 0.00 ATOM 249 CG GLN A 33 41.548 23.695 72.663 1.00 0.00 ATOM 250 CD GLN A 33 42.828 23.271 71.973 1.00 0.00 ATOM 251 OE1 GLN A 33 43.582 24.107 71.473 1.00 0.00 ATOM 252 NE2 GLN A 33 43.079 21.968 71.941 1.00 0.00 ATOM 253 O GLN A 33 39.757 27.784 72.254 1.00 0.00 ATOM 254 C GLN A 33 40.010 27.169 73.303 1.00 0.00 ATOM 255 N GLY A 34 40.255 27.751 74.439 1.00 0.00 ATOM 256 CA GLY A 34 40.238 29.163 74.553 1.00 0.00 ATOM 257 O GLY A 34 42.470 29.320 75.395 1.00 0.00 ATOM 258 C GLY A 34 41.633 29.740 74.593 1.00 0.00 ATOM 259 N ASN A 35 41.873 30.680 73.721 1.00 0.00 ATOM 260 CA ASN A 35 43.125 31.404 73.684 1.00 0.00 ATOM 261 CB ASN A 35 43.722 31.386 72.274 1.00 0.00 ATOM 262 CG ASN A 35 45.099 32.015 72.217 1.00 0.00 ATOM 263 ND2 ASN A 35 45.844 31.710 71.161 1.00 0.00 ATOM 264 OD1 ASN A 35 45.487 32.766 73.113 1.00 0.00 ATOM 265 O ASN A 35 42.488 33.680 73.270 1.00 0.00 ATOM 266 C ASN A 35 42.849 32.835 74.098 1.00 0.00 ATOM 267 N PRO A 36 42.987 33.126 75.407 1.00 0.00 ATOM 268 CA PRO A 36 42.680 34.446 75.969 1.00 0.00 ATOM 269 CB PRO A 36 42.732 34.228 77.483 1.00 0.00 ATOM 270 CG PRO A 36 43.620 33.043 77.660 1.00 0.00 ATOM 271 CD PRO A 36 43.359 32.147 76.481 1.00 0.00 ATOM 272 O PRO A 36 43.407 36.666 75.470 1.00 0.00 ATOM 273 C PRO A 36 43.699 35.474 75.530 1.00 0.00 ATOM 274 N ASP A 37 44.917 34.938 75.086 1.00 0.00 ATOM 275 CA ASP A 37 46.017 35.781 74.662 1.00 0.00 ATOM 276 CB ASP A 37 47.273 34.940 74.422 1.00 0.00 ATOM 277 CG ASP A 37 47.902 34.452 75.711 1.00 0.00 ATOM 278 OD1 ASP A 37 47.520 34.957 76.787 1.00 0.00 ATOM 279 OD2 ASP A 37 48.777 33.563 75.643 1.00 0.00 ATOM 280 O ASP A 37 45.753 37.697 73.252 1.00 0.00 ATOM 281 C ASP A 37 45.610 36.492 73.391 1.00 0.00 ATOM 282 N GLY A 38 45.089 35.716 72.481 1.00 0.00 ATOM 283 CA GLY A 38 44.710 36.233 71.199 1.00 0.00 ATOM 284 O GLY A 38 42.795 37.163 70.102 1.00 0.00 ATOM 285 C GLY A 38 43.231 36.615 71.112 1.00 0.00 ATOM 286 N GLN A 39 42.479 36.312 72.179 1.00 0.00 ATOM 287 CA GLN A 39 41.042 36.653 72.313 1.00 0.00 ATOM 288 CB GLN A 39 40.847 38.209 72.174 1.00 0.00 ATOM 289 CG GLN A 39 41.950 39.089 72.676 1.00 0.00 ATOM 290 CD GLN A 39 41.750 40.564 72.331 1.00 0.00 ATOM 291 OE1 GLN A 39 42.483 40.995 71.454 1.00 0.00 ATOM 292 NE2 GLN A 39 40.781 41.090 73.064 1.00 0.00 ATOM 293 O GLN A 39 39.163 36.392 70.811 1.00 0.00 ATOM 294 C GLN A 39 40.154 35.883 71.345 1.00 0.00 ATOM 295 N CYS A 40 40.483 34.537 71.204 1.00 0.00 ATOM 296 CA CYS A 40 39.743 33.727 70.257 1.00 0.00 ATOM 297 CB CYS A 40 40.497 33.437 68.958 1.00 0.00 ATOM 298 SG CYS A 40 40.832 34.899 67.946 1.00 0.00 ATOM 299 O CYS A 40 40.414 31.859 71.607 1.00 0.00 ATOM 300 C CYS A 40 39.500 32.367 70.925 1.00 0.00 ATOM 301 N ALA A 41 38.391 31.840 70.638 1.00 0.00 ATOM 302 CA ALA A 41 38.110 30.455 71.065 1.00 0.00 ATOM 303 CB ALA A 41 36.885 30.370 71.929 1.00 0.00 ATOM 304 O ALA A 41 37.160 30.144 68.871 1.00 0.00 ATOM 305 C ALA A 41 37.867 29.675 69.791 1.00 0.00 ATOM 306 N VAL A 42 38.446 28.531 69.735 1.00 0.00 ATOM 307 CA VAL A 42 38.356 27.686 68.547 1.00 0.00 ATOM 308 CB VAL A 42 39.716 27.575 67.837 1.00 0.00 ATOM 309 CG1 VAL A 42 40.095 28.978 67.359 1.00 0.00 ATOM 310 CG2 VAL A 42 40.745 26.882 68.691 1.00 0.00 ATOM 311 O VAL A 42 37.946 25.868 70.070 1.00 0.00 ATOM 312 C VAL A 42 37.975 26.257 68.898 1.00 0.00 ATOM 313 N ALA A 43 37.700 25.503 67.844 1.00 0.00 ATOM 314 CA ALA A 43 37.465 24.085 67.938 1.00 0.00 ATOM 315 CB ALA A 43 36.120 23.677 67.357 1.00 0.00 ATOM 316 O ALA A 43 38.697 23.561 65.971 1.00 0.00 ATOM 317 C ALA A 43 38.534 23.372 67.187 1.00 0.00 ATOM 318 N ILE A 44 39.291 22.583 67.890 1.00 0.00 ATOM 319 CA ILE A 44 40.366 21.842 67.319 1.00 0.00 ATOM 320 CB ILE A 44 41.715 22.382 67.860 1.00 0.00 ATOM 321 CG1 ILE A 44 41.863 23.859 67.499 1.00 0.00 ATOM 322 CG2 ILE A 44 42.861 21.527 67.333 1.00 0.00 ATOM 323 CD1 ILE A 44 43.146 24.483 68.001 1.00 0.00 ATOM 324 O ILE A 44 39.922 20.239 68.984 1.00 0.00 ATOM 325 C ILE A 44 40.218 20.437 67.822 1.00 0.00 ATOM 326 N ASP A 45 40.306 19.500 66.955 1.00 0.00 ATOM 327 CA ASP A 45 40.287 18.133 67.371 1.00 0.00 ATOM 328 CB ASP A 45 38.840 17.618 67.532 1.00 0.00 ATOM 329 CG ASP A 45 38.077 17.716 66.250 1.00 0.00 ATOM 330 OD1 ASP A 45 38.697 17.614 65.166 1.00 0.00 ATOM 331 OD2 ASP A 45 36.841 17.897 66.338 1.00 0.00 ATOM 332 O ASP A 45 41.575 17.658 65.456 1.00 0.00 ATOM 333 C ASP A 45 40.786 17.238 66.309 1.00 0.00 ATOM 334 N ASN A 46 40.332 16.030 66.312 1.00 0.00 ATOM 335 CA ASN A 46 40.739 15.121 65.319 1.00 0.00 ATOM 336 CB ASN A 46 41.298 13.838 65.936 1.00 0.00 ATOM 337 CG ASN A 46 42.540 14.086 66.770 1.00 0.00 ATOM 338 ND2 ASN A 46 42.445 13.813 68.067 1.00 0.00 ATOM 339 OD1 ASN A 46 43.570 14.516 66.252 1.00 0.00 ATOM 340 O ASN A 46 38.538 14.228 64.977 1.00 0.00 ATOM 341 C ASN A 46 39.545 14.784 64.478 1.00 0.00 ATOM 342 N ILE A 47 39.611 15.152 63.219 1.00 0.00 ATOM 343 CA ILE A 47 38.573 14.804 62.312 1.00 0.00 ATOM 344 CB ILE A 47 38.774 15.472 60.939 1.00 0.00 ATOM 345 CG1 ILE A 47 38.601 16.988 61.054 1.00 0.00 ATOM 346 CG2 ILE A 47 37.760 14.946 59.936 1.00 0.00 ATOM 347 CD1 ILE A 47 39.037 17.748 59.820 1.00 0.00 ATOM 348 O ILE A 47 37.566 12.620 62.236 1.00 0.00 ATOM 349 C ILE A 47 38.600 13.293 62.199 1.00 0.00 ATOM 350 N GLY A 48 39.813 12.785 62.137 1.00 0.00 ATOM 351 CA GLY A 48 40.138 11.389 62.131 1.00 0.00 ATOM 352 O GLY A 48 42.335 11.862 62.926 1.00 0.00 ATOM 353 C GLY A 48 41.294 11.214 63.104 1.00 0.00 ATOM 354 N ALA A 49 41.127 10.422 64.147 1.00 0.00 ATOM 355 CA ALA A 49 42.259 10.236 65.027 1.00 0.00 ATOM 356 CB ALA A 49 41.815 9.572 66.321 1.00 0.00 ATOM 357 O ALA A 49 43.049 8.205 63.992 1.00 0.00 ATOM 358 C ALA A 49 43.291 9.366 64.329 1.00 0.00 ATOM 359 N GLY A 50 44.395 9.974 64.092 1.00 0.00 ATOM 360 CA GLY A 50 45.520 9.375 63.443 1.00 0.00 ATOM 361 O GLY A 50 47.427 10.511 62.613 1.00 0.00 ATOM 362 C GLY A 50 46.211 10.485 62.740 1.00 0.00 ATOM 363 N THR A 51 45.158 11.527 62.614 1.00 0.00 ATOM 364 CA THR A 51 45.638 12.789 62.137 1.00 0.00 ATOM 365 CB THR A 51 44.806 13.391 60.996 1.00 0.00 ATOM 366 CG2 THR A 51 44.574 12.395 59.874 1.00 0.00 ATOM 367 OG1 THR A 51 43.580 13.904 61.448 1.00 0.00 ATOM 368 O THR A 51 45.197 13.287 64.449 1.00 0.00 ATOM 369 C THR A 51 45.581 13.709 63.354 1.00 0.00 ATOM 370 N GLY A 52 45.901 14.944 63.161 1.00 0.00 ATOM 371 CA GLY A 52 45.883 15.880 64.248 1.00 0.00 ATOM 372 O GLY A 52 46.474 18.154 64.312 1.00 0.00 ATOM 373 C GLY A 52 45.856 17.276 63.745 1.00 0.00 ATOM 374 N GLU A 53 44.888 17.340 62.477 1.00 0.00 ATOM 375 CA GLU A 53 45.195 18.721 62.199 1.00 0.00 ATOM 376 CB GLU A 53 46.735 18.793 61.789 1.00 0.00 ATOM 377 CG GLU A 53 46.941 18.150 60.427 1.00 0.00 ATOM 378 CD GLU A 53 48.374 18.264 59.930 1.00 0.00 ATOM 379 OE1 GLU A 53 48.683 17.675 58.874 1.00 0.00 ATOM 380 OE2 GLU A 53 49.188 18.944 60.593 1.00 0.00 ATOM 381 O GLU A 53 43.814 19.338 60.351 1.00 0.00 ATOM 382 C GLU A 53 44.000 19.386 61.567 1.00 0.00 ATOM 383 N TRP A 54 43.197 19.994 62.380 1.00 0.00 ATOM 384 CA TRP A 54 42.063 20.732 61.906 1.00 0.00 ATOM 385 CB TRP A 54 40.888 19.761 61.655 1.00 0.00 ATOM 386 CG TRP A 54 39.710 20.402 61.006 1.00 0.00 ATOM 387 CD1 TRP A 54 39.744 21.298 59.969 1.00 0.00 ATOM 388 CD2 TRP A 54 38.318 20.211 61.314 1.00 0.00 ATOM 389 CE2 TRP A 54 37.573 21.023 60.417 1.00 0.00 ATOM 390 CE3 TRP A 54 37.638 19.437 62.258 1.00 0.00 ATOM 391 NE1 TRP A 54 38.467 21.678 59.607 1.00 0.00 ATOM 392 CZ2 TRP A 54 36.181 21.089 60.423 1.00 0.00 ATOM 393 CZ3 TRP A 54 36.253 19.510 62.271 1.00 0.00 ATOM 394 CH2 TRP A 54 35.538 20.311 61.387 1.00 0.00 ATOM 395 O TRP A 54 41.276 21.262 64.095 1.00 0.00 ATOM 396 C TRP A 54 41.644 21.689 63.005 1.00 0.00 ATOM 397 N VAL A 55 41.735 22.973 62.736 1.00 0.00 ATOM 398 CA VAL A 55 41.284 23.936 63.687 1.00 0.00 ATOM 399 CB VAL A 55 42.466 24.657 64.362 1.00 0.00 ATOM 400 CG1 VAL A 55 41.960 25.682 65.366 1.00 0.00 ATOM 401 CG2 VAL A 55 43.348 23.660 65.096 1.00 0.00 ATOM 402 O VAL A 55 40.891 25.735 62.148 1.00 0.00 ATOM 403 C VAL A 55 40.424 24.983 63.019 1.00 0.00 ATOM 404 N LEU A 56 39.218 25.098 63.508 1.00 0.00 ATOM 405 CA LEU A 56 38.280 26.072 62.990 1.00 0.00 ATOM 406 CB LEU A 56 36.976 25.403 62.590 1.00 0.00 ATOM 407 CG LEU A 56 35.840 26.388 62.305 1.00 0.00 ATOM 408 CD1 LEU A 56 36.217 27.301 61.146 1.00 0.00 ATOM 409 CD2 LEU A 56 34.574 25.617 61.990 1.00 0.00 ATOM 410 O LEU A 56 37.639 26.633 65.239 1.00 0.00 ATOM 411 C LEU A 56 38.122 27.027 64.173 1.00 0.00 ATOM 412 N LEU A 57 38.526 28.358 63.943 1.00 0.00 ATOM 413 CA LEU A 57 38.431 29.360 64.992 1.00 0.00 ATOM 414 CB LEU A 57 39.696 30.214 65.056 1.00 0.00 ATOM 415 CG LEU A 57 39.561 31.522 65.858 1.00 0.00 ATOM 416 CD1 LEU A 57 39.281 31.199 67.323 1.00 0.00 ATOM 417 CD2 LEU A 57 40.800 32.394 65.708 1.00 0.00 ATOM 418 O LEU A 57 37.187 30.892 63.625 1.00 0.00 ATOM 419 C LEU A 57 37.292 30.333 64.727 1.00 0.00 ATOM 420 N VAL A 58 36.477 30.609 65.732 1.00 0.00 ATOM 421 CA VAL A 58 35.357 31.520 65.596 1.00 0.00 ATOM 422 CB VAL A 58 34.392 31.407 66.791 1.00 0.00 ATOM 423 CG1 VAL A 58 33.263 32.420 66.662 1.00 0.00 ATOM 424 CG2 VAL A 58 33.783 30.014 66.853 1.00 0.00 ATOM 425 O VAL A 58 36.554 33.468 66.383 1.00 0.00 ATOM 426 C VAL A 58 35.814 32.976 65.517 1.00 0.00 ATOM 427 N SER A 59 35.413 33.649 64.485 1.00 0.00 ATOM 428 CA SER A 59 35.767 35.015 64.303 1.00 0.00 ATOM 429 CB SER A 59 36.917 35.143 63.302 1.00 0.00 ATOM 430 OG SER A 59 37.248 36.502 63.075 1.00 0.00 ATOM 431 O SER A 59 33.667 35.137 63.153 1.00 0.00 ATOM 432 C SER A 59 34.422 35.626 63.947 1.00 0.00 ATOM 433 N GLY A 60 34.067 36.903 64.516 1.00 0.00 ATOM 434 CA GLY A 60 32.824 37.546 64.140 1.00 0.00 ATOM 435 O GLY A 60 34.489 38.791 62.983 1.00 0.00 ATOM 436 C GLY A 60 33.298 38.477 63.059 1.00 0.00 ATOM 437 N SER A 61 32.408 38.861 62.191 1.00 0.00 ATOM 438 CA SER A 61 32.698 39.695 61.052 1.00 0.00 ATOM 439 CB SER A 61 31.423 39.983 60.258 1.00 0.00 ATOM 440 OG SER A 61 30.519 40.770 61.013 1.00 0.00 ATOM 441 O SER A 61 34.150 41.583 60.793 1.00 0.00 ATOM 442 C SER A 61 33.356 40.993 61.522 1.00 0.00 ATOM 443 N SER A 62 33.020 41.457 62.811 1.00 0.00 ATOM 444 CA SER A 62 33.584 42.704 63.326 1.00 0.00 ATOM 445 CB SER A 62 32.516 43.392 64.179 1.00 0.00 ATOM 446 OG SER A 62 32.177 42.604 65.307 1.00 0.00 ATOM 447 O SER A 62 35.651 43.463 64.309 1.00 0.00 ATOM 448 C SER A 62 34.940 42.496 64.010 1.00 0.00 ATOM 449 N ALA A 63 35.312 41.273 64.245 1.00 0.00 ATOM 450 CA ALA A 63 36.577 40.961 64.910 1.00 0.00 ATOM 451 CB ALA A 63 36.663 39.473 65.210 1.00 0.00 ATOM 452 O ALA A 63 37.789 41.212 62.847 1.00 0.00 ATOM 453 C ALA A 63 37.810 41.306 64.073 1.00 0.00 ATOM 454 N ARG A 64 38.764 41.735 64.796 1.00 0.00 ATOM 455 CA ARG A 64 39.995 41.989 64.070 1.00 0.00 ATOM 456 CB ARG A 64 40.729 43.158 64.730 1.00 0.00 ATOM 457 CG ARG A 64 42.118 43.432 64.201 1.00 0.00 ATOM 458 CD ARG A 64 42.789 44.644 64.879 1.00 0.00 ATOM 459 NE ARG A 64 44.066 44.862 64.176 1.00 0.00 ATOM 460 CZ ARG A 64 44.576 45.997 63.755 1.00 0.00 ATOM 461 NH1 ARG A 64 43.973 47.168 63.986 1.00 0.00 ATOM 462 NH2 ARG A 64 45.737 45.978 63.094 1.00 0.00 ATOM 463 O ARG A 64 41.265 40.320 65.233 1.00 0.00 ATOM 464 C ARG A 64 40.945 40.818 64.161 1.00 0.00 ATOM 465 N GLN A 65 40.780 39.843 63.059 1.00 0.00 ATOM 466 CA GLN A 65 41.755 38.763 62.942 1.00 0.00 ATOM 467 CB GLN A 65 41.021 37.605 62.144 1.00 0.00 ATOM 468 CG GLN A 65 40.756 38.254 60.713 1.00 0.00 ATOM 469 CD GLN A 65 40.069 37.272 59.815 1.00 0.00 ATOM 470 OE1 GLN A 65 40.526 36.948 58.711 1.00 0.00 ATOM 471 NE2 GLN A 65 38.925 36.744 60.209 1.00 0.00 ATOM 472 O GLN A 65 43.249 40.129 61.817 1.00 0.00 ATOM 473 C GLN A 65 43.086 39.403 62.724 1.00 0.00 ATOM 474 N ALA A 66 44.012 39.127 63.532 1.00 0.00 ATOM 475 CA ALA A 66 45.313 39.705 63.384 1.00 0.00 ATOM 476 CB ALA A 66 45.752 40.375 64.677 1.00 0.00 ATOM 477 O ALA A 66 46.080 37.462 63.430 1.00 0.00 ATOM 478 C ALA A 66 46.299 38.622 63.047 1.00 0.00 ATOM 479 N HIS A 67 47.361 38.948 62.296 1.00 0.00 ATOM 480 CA HIS A 67 48.378 37.934 62.004 1.00 0.00 ATOM 481 CB HIS A 67 49.455 38.507 61.080 1.00 0.00 ATOM 482 CG HIS A 67 50.316 39.546 61.729 1.00 0.00 ATOM 483 CD2 HIS A 67 51.632 39.563 62.351 1.00 0.00 ATOM 484 ND1 HIS A 67 49.927 40.862 61.856 1.00 0.00 ATOM 485 CE1 HIS A 67 50.903 41.549 62.474 1.00 0.00 ATOM 486 NE2 HIS A 67 51.929 40.776 62.775 1.00 0.00 ATOM 487 O HIS A 67 49.510 36.346 63.400 1.00 0.00 ATOM 488 C HIS A 67 49.032 37.470 63.293 1.00 0.00 ATOM 489 N LYS A 68 48.984 38.339 64.284 1.00 0.00 ATOM 490 CA LYS A 68 49.478 38.024 65.603 1.00 0.00 ATOM 491 CB LYS A 68 49.378 39.246 66.517 1.00 0.00 ATOM 492 CG LYS A 68 49.913 39.016 67.922 1.00 0.00 ATOM 493 CD LYS A 68 49.848 40.287 68.753 1.00 0.00 ATOM 494 CE LYS A 68 50.339 40.045 70.171 1.00 0.00 ATOM 495 NZ LYS A 68 50.259 41.276 71.005 1.00 0.00 ATOM 496 O LYS A 68 49.189 35.874 66.680 1.00 0.00 ATOM 497 C LYS A 68 48.645 36.886 66.199 1.00 0.00 ATOM 498 N SER A 69 47.259 37.023 66.127 1.00 0.00 ATOM 499 CA SER A 69 46.350 36.021 66.659 1.00 0.00 ATOM 500 CB SER A 69 44.898 36.454 66.455 1.00 0.00 ATOM 501 OG SER A 69 44.596 37.607 67.221 1.00 0.00 ATOM 502 O SER A 69 46.637 33.671 66.600 1.00 0.00 ATOM 503 C SER A 69 46.565 34.694 65.962 1.00 0.00 ATOM 504 N GLU A 70 46.701 34.710 64.651 1.00 0.00 ATOM 505 CA GLU A 70 46.805 33.480 63.884 1.00 0.00 ATOM 506 CB GLU A 70 45.585 33.470 62.867 1.00 0.00 ATOM 507 CG GLU A 70 45.816 34.368 61.656 1.00 0.00 ATOM 508 CD GLU A 70 44.633 34.381 60.691 1.00 0.00 ATOM 509 OE1 GLU A 70 44.827 34.767 59.516 1.00 0.00 ATOM 510 OE2 GLU A 70 43.507 34.017 61.103 1.00 0.00 ATOM 511 O GLU A 70 49.003 33.803 62.978 1.00 0.00 ATOM 512 C GLU A 70 48.286 33.146 63.733 1.00 0.00 ATOM 513 N THR A 71 48.754 32.169 64.505 1.00 0.00 ATOM 514 CA THR A 71 50.155 31.759 64.457 1.00 0.00 ATOM 515 CB THR A 71 50.795 32.035 65.836 1.00 0.00 ATOM 516 CG2 THR A 71 50.826 33.533 66.103 1.00 0.00 ATOM 517 OG1 THR A 71 49.977 31.489 66.853 1.00 0.00 ATOM 518 O THR A 71 49.235 29.589 64.020 1.00 0.00 ATOM 519 C THR A 71 50.251 30.263 64.172 1.00 0.00 ATOM 520 N SER A 72 51.473 29.773 64.052 1.00 0.00 ATOM 521 CA SER A 72 51.703 28.358 63.776 1.00 0.00 ATOM 522 CB SER A 72 53.180 28.089 63.469 1.00 0.00 ATOM 523 OG SER A 72 53.992 28.195 64.589 1.00 0.00 ATOM 524 O SER A 72 50.951 26.225 64.347 1.00 0.00 ATOM 525 C SER A 72 51.194 27.340 64.743 1.00 0.00 ATOM 526 N PRO A 73 50.990 27.633 66.028 1.00 0.00 ATOM 527 CA PRO A 73 50.369 26.644 66.868 1.00 0.00 ATOM 528 CB PRO A 73 50.240 27.368 68.200 1.00 0.00 ATOM 529 CG PRO A 73 51.412 28.173 68.216 1.00 0.00 ATOM 530 CD PRO A 73 51.476 28.769 66.813 1.00 0.00 ATOM 531 O PRO A 73 48.673 24.983 66.679 1.00 0.00 ATOM 532 C PRO A 73 49.025 26.108 66.374 1.00 0.00 ATOM 533 N VAL A 74 48.344 26.979 65.512 1.00 0.00 ATOM 534 CA VAL A 74 47.090 26.484 64.966 1.00 0.00 ATOM 535 CB VAL A 74 46.316 27.605 64.270 1.00 0.00 ATOM 536 CG1 VAL A 74 46.028 28.679 65.264 1.00 0.00 ATOM 537 CG2 VAL A 74 47.118 28.165 63.100 1.00 0.00 ATOM 538 O VAL A 74 48.229 25.363 63.177 1.00 0.00 ATOM 539 C VAL A 74 47.365 25.296 64.047 1.00 0.00 ATOM 540 N ASP A 75 46.589 24.219 64.215 1.00 0.00 ATOM 541 CA ASP A 75 46.806 23.002 63.431 1.00 0.00 ATOM 542 CB ASP A 75 45.876 21.912 63.972 1.00 0.00 ATOM 543 CG ASP A 75 46.426 21.037 65.095 1.00 0.00 ATOM 544 OD1 ASP A 75 47.673 20.986 65.230 1.00 0.00 ATOM 545 OD2 ASP A 75 45.569 20.478 65.808 1.00 0.00 ATOM 546 O ASP A 75 47.334 22.688 61.125 1.00 0.00 ATOM 547 C ASP A 75 46.533 23.161 61.933 1.00 0.00 ATOM 548 N LEU A 76 45.446 23.859 61.572 1.00 0.00 ATOM 549 CA LEU A 76 45.124 24.119 60.161 1.00 0.00 ATOM 550 CB LEU A 76 43.728 24.543 59.933 1.00 0.00 ATOM 551 CG LEU A 76 42.663 23.463 60.123 1.00 0.00 ATOM 552 CD1 LEU A 76 41.255 24.080 60.041 1.00 0.00 ATOM 553 CD2 LEU A 76 42.854 22.360 59.174 1.00 0.00 ATOM 554 O LEU A 76 46.514 24.981 58.394 1.00 0.00 ATOM 555 C LEU A 76 46.142 25.085 59.558 1.00 0.00 ATOM 556 N CYS A 77 44.622 26.619 59.509 1.00 0.00 ATOM 557 CA CYS A 77 43.357 26.518 60.167 1.00 0.00 ATOM 558 CB CYS A 77 43.470 26.985 61.619 1.00 0.00 ATOM 559 SG CYS A 77 43.904 28.729 61.811 1.00 0.00 ATOM 560 O CYS A 77 42.691 27.828 58.288 1.00 0.00 ATOM 561 C CYS A 77 42.352 27.236 59.322 1.00 0.00 ATOM 562 N VAL A 78 41.142 27.125 59.694 1.00 0.00 ATOM 563 CA VAL A 78 40.117 27.795 59.003 1.00 0.00 ATOM 564 CB VAL A 78 38.945 26.905 58.551 1.00 0.00 ATOM 565 CG1 VAL A 78 37.806 27.757 58.011 1.00 0.00 ATOM 566 CG2 VAL A 78 39.393 25.951 57.453 1.00 0.00 ATOM 567 O VAL A 78 39.316 28.492 61.126 1.00 0.00 ATOM 568 C VAL A 78 39.471 28.789 59.940 1.00 0.00 ATOM 569 N ILE A 79 39.246 29.995 59.443 1.00 0.00 ATOM 570 CA ILE A 79 38.519 31.009 60.231 1.00 0.00 ATOM 571 CB ILE A 79 39.018 32.411 59.836 1.00 0.00 ATOM 572 CG1 ILE A 79 40.508 32.556 60.155 1.00 0.00 ATOM 573 CG2 ILE A 79 38.254 33.482 60.598 1.00 0.00 ATOM 574 CD1 ILE A 79 41.135 33.808 59.583 1.00 0.00 ATOM 575 O ILE A 79 36.640 30.906 58.769 1.00 0.00 ATOM 576 C ILE A 79 37.048 30.926 59.937 1.00 0.00 ATOM 577 N GLY A 80 36.263 30.865 60.962 1.00 0.00 ATOM 578 CA GLY A 80 34.855 30.817 60.796 1.00 0.00 ATOM 579 O GLY A 80 34.121 32.527 62.277 1.00 0.00 ATOM 580 C GLY A 80 34.284 32.162 61.109 1.00 0.00 ATOM 581 N ILE A 81 34.021 32.959 59.991 1.00 0.00 ATOM 582 CA ILE A 81 33.557 34.310 60.112 1.00 0.00 ATOM 583 CB ILE A 81 33.967 35.153 58.891 1.00 0.00 ATOM 584 CG1 ILE A 81 35.491 35.205 58.764 1.00 0.00 ATOM 585 CG2 ILE A 81 33.446 36.576 59.028 1.00 0.00 ATOM 586 CD1 ILE A 81 35.976 35.821 57.472 1.00 0.00 ATOM 587 O ILE A 81 31.374 33.888 59.316 1.00 0.00 ATOM 588 C ILE A 81 32.056 34.337 60.213 1.00 0.00 ATOM 589 N VAL A 82 31.543 34.846 61.293 1.00 0.00 ATOM 590 CA VAL A 82 30.107 34.882 61.438 1.00 0.00 ATOM 591 CB VAL A 82 29.663 34.158 62.758 1.00 0.00 ATOM 592 CG1 VAL A 82 28.144 34.084 62.861 1.00 0.00 ATOM 593 CG2 VAL A 82 30.261 32.753 62.839 1.00 0.00 ATOM 594 O VAL A 82 30.095 37.181 62.074 1.00 0.00 ATOM 595 C VAL A 82 29.630 36.306 61.335 1.00 0.00 ATOM 596 N ASP A 83 28.650 36.418 60.291 1.00 0.00 ATOM 597 CA ASP A 83 27.968 37.681 60.125 1.00 0.00 ATOM 598 CB ASP A 83 27.409 37.726 58.701 1.00 0.00 ATOM 599 CG ASP A 83 28.490 37.926 57.657 1.00 0.00 ATOM 600 OD1 ASP A 83 29.636 38.241 58.042 1.00 0.00 ATOM 601 OD2 ASP A 83 28.191 37.766 56.455 1.00 0.00 ATOM 602 O ASP A 83 26.281 36.713 61.538 1.00 0.00 ATOM 603 C ASP A 83 26.789 37.735 61.086 1.00 0.00 ATOM 604 N GLU A 84 26.316 38.983 61.398 1.00 0.00 ATOM 605 CA GLU A 84 25.185 39.147 62.317 1.00 0.00 ATOM 606 CB GLU A 84 24.975 40.634 62.608 1.00 0.00 ATOM 607 CG GLU A 84 26.122 41.286 63.361 1.00 0.00 ATOM 608 CD GLU A 84 25.930 42.780 63.536 1.00 0.00 ATOM 609 OE1 GLU A 84 24.909 43.308 63.046 1.00 0.00 ATOM 610 OE2 GLU A 84 26.797 43.422 64.165 1.00 0.00 ATOM 611 O GLU A 84 23.051 38.148 62.540 1.00 0.00 ATOM 612 C GLU A 84 23.954 38.455 61.767 1.00 0.00 ATOM 613 N VAL A 85 23.871 38.286 60.434 1.00 0.00 ATOM 614 CA VAL A 85 22.761 37.629 59.787 1.00 0.00 ATOM 615 CB VAL A 85 22.680 38.053 58.309 1.00 0.00 ATOM 616 CG1 VAL A 85 22.477 39.555 58.196 1.00 0.00 ATOM 617 CG2 VAL A 85 23.964 37.686 57.578 1.00 0.00 ATOM 618 O VAL A 85 22.245 35.362 59.120 1.00 0.00 ATOM 619 C VAL A 85 22.914 36.103 59.842 1.00 0.00 ATOM 620 N VAL A 86 24.301 35.719 60.584 1.00 0.00 ATOM 621 CA VAL A 86 24.500 34.283 60.823 1.00 0.00 ATOM 622 CB VAL A 86 23.102 33.678 61.502 1.00 0.00 ATOM 623 CG1 VAL A 86 23.278 32.388 62.285 1.00 0.00 ATOM 624 CG2 VAL A 86 22.292 34.685 62.315 1.00 0.00 ATOM 625 O VAL A 86 24.875 32.541 59.274 1.00 0.00 ATOM 626 C VAL A 86 25.125 33.681 59.577 1.00 0.00 ATOM 627 N SER A 87 25.983 34.370 58.893 1.00 0.00 ATOM 628 CA SER A 87 26.608 33.794 57.719 1.00 0.00 ATOM 629 CB SER A 87 26.702 34.862 56.628 1.00 0.00 ATOM 630 OG SER A 87 27.402 34.374 55.497 1.00 0.00 ATOM 631 O SER A 87 28.811 34.157 58.616 1.00 0.00 ATOM 632 C SER A 87 28.012 33.340 58.153 1.00 0.00 ATOM 633 N GLY A 88 28.276 32.048 58.043 1.00 0.00 ATOM 634 CA GLY A 88 29.585 31.512 58.398 1.00 0.00 ATOM 635 O GLY A 88 30.106 30.606 56.239 1.00 0.00 ATOM 636 C GLY A 88 30.435 31.379 57.141 1.00 0.00 ATOM 637 N GLY A 89 31.517 32.106 57.094 1.00 0.00 ATOM 638 CA GLY A 89 32.420 32.103 55.973 1.00 0.00 ATOM 639 O GLY A 89 34.360 31.934 57.363 1.00 0.00 ATOM 640 C GLY A 89 33.749 31.488 56.396 1.00 0.00 ATOM 641 N GLN A 90 34.067 30.363 55.828 1.00 0.00 ATOM 642 CA GLN A 90 35.308 29.680 56.139 1.00 0.00 ATOM 643 CB GLN A 90 35.196 28.189 55.816 1.00 0.00 ATOM 644 CG GLN A 90 34.200 27.438 56.686 1.00 0.00 ATOM 645 CD GLN A 90 34.114 25.966 56.333 1.00 0.00 ATOM 646 OE1 GLN A 90 34.929 25.161 56.784 1.00 0.00 ATOM 647 NE2 GLN A 90 33.122 25.609 55.524 1.00 0.00 ATOM 648 O GLN A 90 36.571 29.989 54.156 1.00 0.00 ATOM 649 C GLN A 90 36.506 30.181 55.342 1.00 0.00 ATOM 650 N VAL A 91 37.381 30.817 56.017 1.00 0.00 ATOM 651 CA VAL A 91 38.559 31.405 55.409 1.00 0.00 ATOM 652 CB VAL A 91 38.728 32.879 55.822 1.00 0.00 ATOM 653 CG1 VAL A 91 39.974 33.471 55.182 1.00 0.00 ATOM 654 CG2 VAL A 91 37.525 33.698 55.380 1.00 0.00 ATOM 655 O VAL A 91 40.214 30.695 56.987 1.00 0.00 ATOM 656 C VAL A 91 39.811 30.654 55.833 1.00 0.00 ATOM 657 N ILE A 92 40.430 29.982 54.900 1.00 0.00 ATOM 658 CA ILE A 92 41.500 29.121 55.185 1.00 0.00 ATOM 659 CB ILE A 92 41.616 28.018 54.115 1.00 0.00 ATOM 660 CG1 ILE A 92 40.333 27.185 54.071 1.00 0.00 ATOM 661 CG2 ILE A 92 42.781 27.093 54.428 1.00 0.00 ATOM 662 CD1 ILE A 92 40.270 26.225 52.902 1.00 0.00 ATOM 663 O ILE A 92 43.229 30.595 54.265 1.00 0.00 ATOM 664 C ILE A 92 42.825 29.914 55.235 1.00 0.00 ATOM 665 N PHE A 93 43.474 29.843 56.373 1.00 0.00 ATOM 666 CA PHE A 93 44.693 30.573 56.620 1.00 0.00 ATOM 667 CB PHE A 93 44.622 31.216 58.005 1.00 0.00 ATOM 668 CG PHE A 93 45.891 31.898 58.437 1.00 0.00 ATOM 669 CD1 PHE A 93 46.541 32.806 57.604 1.00 0.00 ATOM 670 CD2 PHE A 93 46.406 31.672 59.710 1.00 0.00 ATOM 671 CE1 PHE A 93 47.685 33.482 58.039 1.00 0.00 ATOM 672 CE2 PHE A 93 47.544 32.340 60.155 1.00 0.00 ATOM 673 CZ PHE A 93 48.185 33.248 59.319 1.00 0.00 ATOM 674 O PHE A 93 45.716 28.568 57.433 1.00 0.00 ATOM 675 C PHE A 93 45.842 29.596 56.747 1.00 0.00 ATOM 676 N HIS A 94 46.986 29.933 56.167 1.00 0.00 ATOM 677 CA HIS A 94 48.125 29.026 56.220 1.00 0.00 ATOM 678 CB HIS A 94 49.362 29.668 55.593 1.00 0.00 ATOM 679 CG HIS A 94 50.560 28.768 55.539 1.00 0.00 ATOM 680 CD2 HIS A 94 51.781 28.883 56.117 1.00 0.00 ATOM 681 ND1 HIS A 94 50.579 27.600 54.808 1.00 0.00 ATOM 682 CE1 HIS A 94 51.763 27.027 54.942 1.00 0.00 ATOM 683 NE2 HIS A 94 52.513 27.782 55.731 1.00 0.00 ATOM 684 O HIS A 94 48.596 27.448 57.980 1.00 0.00 ATOM 685 C HIS A 94 48.415 28.638 57.655 1.00 0.00 ATOM 686 N LYS A 95 48.433 29.627 58.549 1.00 0.00 ATOM 687 CA LYS A 95 48.648 29.298 59.966 1.00 0.00 ATOM 688 CB LYS A 95 49.163 30.488 60.756 1.00 0.00 ATOM 689 CG LYS A 95 50.586 30.894 60.410 1.00 0.00 ATOM 690 CD LYS A 95 51.559 29.773 60.752 1.00 0.00 ATOM 691 CE LYS A 95 52.978 30.177 60.393 1.00 0.00 ATOM 692 NZ LYS A 95 53.962 29.094 60.648 1.00 0.00 ATOM 693 O LYS A 95 47.565 27.679 61.371 1.00 0.00 ATOM 694 C LYS A 95 47.436 28.659 60.625 1.00 0.00 ENDMDL EXPDTA 2hd3A MODEL 2 REMARK 44 REMARK 44 model 2 is called 2hd3A ATOM 1 N MET 1 41.502 37.890 62.464 1.00 0.00 ATOM 2 CA MET 1 42.088 36.522 62.387 1.00 0.00 ATOM 3 CB MET 1 42.738 36.287 61.032 1.00 0.00 ATOM 4 CG MET 1 41.767 36.094 59.898 1.00 0.00 ATOM 5 SD MET 1 42.750 35.711 58.295 1.00 0.00 ATOM 6 CE MET 1 43.047 37.540 57.715 1.00 0.00 ATOM 7 O MET 1 44.040 37.049 63.679 1.00 0.00 ATOM 8 C MET 1 43.123 36.252 63.461 1.00 0.00 ATOM 9 N LYS 2 42.975 35.104 64.113 1.00 0.00 ATOM 10 CA LYS 2 43.884 34.696 65.166 1.00 0.00 ATOM 11 CB LYS 2 43.246 34.931 66.538 1.00 0.00 ATOM 12 CG LYS 2 41.778 34.555 66.630 1.00 0.00 ATOM 13 CD LYS 2 41.177 35.039 67.943 1.00 0.00 ATOM 14 CE LYS 2 39.672 34.810 67.996 1.00 0.00 ATOM 15 NZ LYS 2 39.084 35.209 69.309 1.00 0.00 ATOM 16 O LYS 2 43.522 32.386 64.598 1.00 0.00 ATOM 17 C LYS 2 44.300 33.241 65.027 1.00 0.00 ATOM 18 N LEU 3 45.547 32.979 65.392 1.00 0.00 ATOM 19 CA LEU 3 46.093 31.645 65.320 1.00 0.00 ATOM 20 CB LEU 3 47.602 31.716 65.114 1.00 0.00 ATOM 21 CG LEU 3 48.284 30.389 64.836 1.00 0.00 ATOM 22 CD1 LEU 3 47.762 29.785 63.545 1.00 0.00 ATOM 23 CD2 LEU 3 49.768 30.629 64.752 1.00 0.00 ATOM 24 O LEU 3 45.665 31.490 67.682 1.00 0.00 ATOM 25 C LEU 3 45.761 30.893 66.604 1.00 0.00 ATOM 26 N ALA 4 45.581 29.580 66.477 1.00 0.00 ATOM 27 CA ALA 4 45.237 28.731 67.616 1.00 0.00 ATOM 28 CB ALA 4 43.719 28.769 67.841 1.00 0.00 ATOM 29 O ALA 4 46.125 26.915 66.317 1.00 0.00 ATOM 30 C ALA 4 45.701 27.289 67.405 1.00 0.00 ATOM 31 N VAL 5 45.606 26.483 68.457 1.00 0.00 ATOM 32 CA VAL 5 46.013 25.087 68.397 1.00 0.00 ATOM 33 CB VAL 5 47.195 24.818 69.366 1.00 0.00 ATOM 34 CG1 VAL 5 47.732 23.412 69.182 1.00 0.00 ATOM 35 CG2 VAL 5 48.285 25.827 69.134 1.00 0.00 ATOM 36 O VAL 5 44.195 24.483 69.828 1.00 0.00 ATOM 37 C VAL 5 44.828 24.221 68.813 1.00 0.00 ATOM 38 N VAL 6 44.519 23.197 68.030 1.00 0.00 ATOM 39 CA VAL 6 43.414 22.324 68.378 1.00 0.00 ATOM 40 CB VAL 6 43.028 21.428 67.213 1.00 0.00 ATOM 41 CG1 VAL 6 41.773 20.633 67.583 1.00 0.00 ATOM 42 CG2 VAL 6 42.786 22.270 65.962 1.00 0.00 ATOM 43 O VAL 6 44.490 20.435 69.375 1.00 0.00 ATOM 44 C VAL 6 43.814 21.441 69.552 1.00 0.00 ATOM 45 N THR 7 43.387 21.809 70.751 1.00 0.00 ATOM 46 CA THR 7 43.737 21.044 71.938 1.00 0.00 ATOM 47 CB THR 7 43.972 21.980 73.123 1.00 0.00 ATOM 48 CG2 THR 7 45.019 23.023 72.770 1.00 0.00 ATOM 49 OG1 THR 7 42.744 22.642 73.447 1.00 0.00 ATOM 50 O THR 7 42.776 19.452 73.435 1.00 0.00 ATOM 51 C THR 7 42.688 20.015 72.346 1.00 0.00 ATOM 52 N GLY 8 41.700 19.770 71.483 1.00 0.00 ATOM 53 CA GLY 8 40.664 18.798 71.812 1.00 0.00 ATOM 54 O GLY 8 39.277 19.296 69.894 1.00 0.00 ATOM 55 C GLY 8 39.357 18.792 71.020 1.00 0.00 ATOM 56 N GLN 9 38.317 18.208 71.612 1.00 0.00 ATOM 57 CA GLN 9 37.029 18.134 70.937 1.00 0.00 ATOM 58 CB GLN 9 37.056 16.973 69.932 1.00 0.00 ATOM 59 CG GLN 9 35.834 16.885 69.030 1.00 0.00 ATOM 60 CD GLN 9 35.960 15.808 67.961 1.00 0.00 ATOM 61 OE1 GLN 9 35.006 15.530 67.231 1.00 0.00 ATOM 62 NE2 GLN 9 37.141 15.208 67.854 1.00 0.00 ATOM 63 O GLN 9 35.864 17.327 72.908 1.00 0.00 ATOM 64 C GLN 9 35.812 18.001 71.873 1.00 0.00 ATOM 65 N ILE 10 34.720 18.656 71.481 1.00 0.00 ATOM 66 CA ILE 10 33.466 18.635 72.231 1.00 0.00 ATOM 67 CB ILE 10 32.999 20.055 72.612 1.00 0.00 ATOM 68 CG1 ILE 10 33.952 20.676 73.627 1.00 0.00 ATOM 69 CG2 ILE 10 31.594 20.003 73.170 1.00 0.00 ATOM 70 CD1 ILE 10 35.263 21.160 73.015 1.00 0.00 ATOM 71 O ILE 10 32.301 18.222 70.180 1.00 0.00 ATOM 72 C ILE 10 32.359 18.011 71.392 1.00 0.00 ATOM 73 N VAL 11 31.479 17.256 72.050 1.00 0.00 ATOM 74 CA VAL 11 30.346 16.608 71.390 1.00 0.00 ATOM 75 CB VAL 11 30.380 15.072 71.582 1.00 0.00 ATOM 76 CG1 VAL 11 29.167 14.437 70.927 1.00 0.00 ATOM 77 CG2 VAL 11 31.652 14.498 70.991 1.00 0.00 ATOM 78 O VAL 11 28.770 17.085 73.157 1.00 0.00 ATOM 79 C VAL 11 29.008 17.115 71.943 1.00 0.00 ATOM 80 N CYS 12 28.134 17.566 71.045 1.00 0.00 ATOM 81 CA CYS 12 26.810 18.061 71.428 1.00 0.00 ATOM 82 CB CYS 12 26.737 19.573 71.251 1.00 0.00 ATOM 83 SG CYS 12 27.764 20.498 72.394 1.00 0.00 ATOM 84 O CYS 12 25.363 17.920 69.534 1.00 0.00 ATOM 85 C CYS 12 25.687 17.431 70.614 1.00 0.00 ATOM 86 N THR 13 25.086 16.368 71.142 1.00 0.00 ATOM 87 CA THR 13 23.984 15.678 70.464 1.00 0.00 ATOM 88 CB THR 13 23.532 14.411 71.233 1.00 0.00 ATOM 89 CG2 THR 13 22.501 13.632 70.416 1.00 0.00 ATOM 90 OG1 THR 13 24.665 13.567 71.481 1.00 0.00 ATOM 91 O THR 13 22.180 16.753 69.297 1.00 0.00 ATOM 92 C THR 13 22.788 16.612 70.361 1.00 0.00 ATOM 93 N VAL 14 22.437 17.238 71.478 1.00 0.00 ATOM 94 CA VAL 14 21.324 18.174 71.478 1.00 0.00 ATOM 95 CB VAL 14 20.493 18.087 72.766 1.00 0.00 ATOM 96 CG1 VAL 14 19.439 19.183 72.765 1.00 0.00 ATOM 97 CG2 VAL 14 19.829 16.733 72.866 1.00 0.00 ATOM 98 O VAL 14 22.339 20.162 72.363 1.00 0.00 ATOM 99 C VAL 14 21.924 19.566 71.365 1.00 0.00 ATOM 100 N ARG 15 21.979 20.065 70.135 1.00 0.00 ATOM 101 CA ARG 15 22.543 21.374 69.842 1.00 0.00 ATOM 102 CB ARG 15 23.850 21.210 69.063 1.00 0.00 ATOM 103 CG ARG 15 23.644 20.531 67.716 1.00 0.00 ATOM 104 CD ARG 15 24.870 20.565 66.806 1.00 0.00 ATOM 105 NE ARG 15 25.965 19.706 67.252 1.00 0.00 ATOM 106 CZ ARG 15 27.099 19.540 66.574 1.00 0.00 ATOM 107 NH1 ARG 15 27.273 20.174 65.422 1.00 0.00 ATOM 108 NH2 ARG 15 28.061 18.754 67.053 1.00 0.00 ATOM 109 O ARG 15 20.425 21.758 68.777 1.00 0.00 ATOM 110 C ARG 15 21.560 22.184 69.001 1.00 0.00 ATOM 111 N HIS 16 22.007 23.345 68.533 1.00 0.00 ATOM 112 CA HIS 16 21.186 24.223 67.701 1.00 0.00 ATOM 113 CB HIS 16 21.680 25.665 67.845 1.00 0.00 ATOM 114 CG HIS 16 20.838 26.679 67.133 1.00 0.00 ATOM 115 CD2 HIS 16 19.761 26.542 66.323 1.00 0.00 ATOM 116 ND1 HIS 16 21.068 28.035 67.233 1.00 0.00 ATOM 117 CE1 HIS 16 20.170 28.687 66.520 1.00 0.00 ATOM 118 NE2 HIS 16 19.364 27.806 65.957 1.00 0.00 ATOM 119 O HIS 16 22.373 23.596 65.700 1.00 0.00 ATOM 120 C HIS 16 21.276 23.783 66.231 1.00 0.00 ATOM 121 N HIS 17 20.124 23.625 65.582 1.00 0.00 ATOM 122 CA HIS 17 20.074 23.205 64.184 1.00 0.00 ATOM 123 CB HIS 17 18.658 23.373 63.608 1.00 0.00 ATOM 124 CG HIS 17 17.642 22.435 64.186 1.00 0.00 ATOM 125 CD2 HIS 17 17.696 21.601 65.252 1.00 0.00 ATOM 126 ND1 HIS 17 16.371 22.308 63.666 1.00 0.00 ATOM 127 CE1 HIS 17 15.686 21.438 64.387 1.00 0.00 ATOM 128 NE2 HIS 17 16.466 20.994 65.357 1.00 0.00 ATOM 129 O HIS 17 21.764 23.333 62.487 1.00 0.00 ATOM 130 C HIS 17 21.059 23.953 63.285 1.00 0.00 ATOM 131 N GLY 18 21.107 25.276 63.407 1.00 0.00 ATOM 132 CA GLY 18 22.008 26.062 62.576 1.00 0.00 ATOM 133 O GLY 18 24.151 25.707 61.555 1.00 0.00 ATOM 134 C GLY 18 23.441 25.554 62.550 1.00 0.00 ATOM 135 N LEU 19 23.860 24.947 63.655 1.00 0.00 ATOM 136 CA LEU 19 25.205 24.407 63.796 1.00 0.00 ATOM 137 CB LEU 19 25.405 23.865 65.214 1.00 0.00 ATOM 138 CG LEU 19 25.900 24.828 66.276 1.00 0.00 ATOM 139 CD1 LEU 19 25.929 24.128 67.625 1.00 0.00 ATOM 140 CD2 LEU 19 27.287 25.322 65.904 1.00 0.00 ATOM 141 O LEU 19 26.587 22.721 62.798 1.00 0.00 ATOM 142 C LEU 19 25.495 23.294 62.798 1.00 0.00 ATOM 143 N ALA 20 24.513 22.987 61.958 1.00 0.00 ATOM 144 CA ALA 20 24.654 21.927 60.975 1.00 0.00 ATOM 145 CB ALA 20 25.626 22.350 59.877 1.00 0.00 ATOM 146 O ALA 20 24.703 20.313 62.759 1.00 0.00 ATOM 147 C ALA 20 25.148 20.653 61.660 1.00 0.00 ATOM 148 N HIS 21 26.085 19.967 61.015 1.00 0.00 ATOM 149 CA HIS 21 26.627 18.726 61.547 1.00 0.00 ATOM 150 CB HIS 21 26.273 17.587 60.586 1.00 0.00 ATOM 151 CG HIS 21 24.798 17.439 60.355 1.00 0.00 ATOM 152 CD2 HIS 21 24.002 17.891 59.357 1.00 0.00 ATOM 153 ND1 HIS 21 23.965 16.804 61.251 1.00 0.00 ATOM 154 CE1 HIS 21 22.720 16.872 60.816 1.00 0.00 ATOM 155 NE2 HIS 21 22.713 17.527 59.669 1.00 0.00 ATOM 156 O HIS 21 28.816 17.800 61.927 1.00 0.00 ATOM 157 C HIS 21 28.141 18.812 61.745 1.00 0.00 ATOM 158 N ASP 22 28.663 20.032 61.728 1.00 0.00 ATOM 159 CA ASP 22 30.097 20.268 61.881 1.00 0.00 ATOM 160 CB ASP 22 30.399 21.723 61.514 1.00 0.00 ATOM 161 CG ASP 22 29.838 22.103 60.147 1.00 0.00 ATOM 162 OD1 ASP 22 29.931 23.290 59.767 1.00 0.00 ATOM 163 OD2 ASP 22 29.302 21.209 59.454 1.00 0.00 ATOM 164 O ASP 22 29.911 20.057 64.272 1.00 0.00 ATOM 165 C ASP 22 30.625 19.944 63.280 1.00 0.00 ATOM 166 N LYS 23 31.884 19.532 63.354 1.00 0.00 ATOM 167 CA LYS 23 32.484 19.186 64.635 1.00 0.00 ATOM 168 CB LYS 23 33.763 18.366 64.418 1.00 0.00 ATOM 169 CG LYS 23 33.617 17.177 63.462 1.00 0.00 ATOM 170 CD LYS 23 32.633 16.135 63.982 1.00 0.00 ATOM 171 CE LYS 23 32.525 14.937 63.043 1.00 0.00 ATOM 172 NZ LYS 23 31.572 13.912 63.574 1.00 0.00 ATOM 173 O LYS 23 33.024 21.518 64.887 1.00 0.00 ATOM 174 C LYS 23 32.815 20.438 65.441 1.00 0.00 ATOM 175 N LEU 24 32.843 20.281 66.758 1.00 0.00 ATOM 176 CA LEU 24 33.168 21.372 67.665 1.00 0.00 ATOM 177 CB LEU 24 32.117 21.504 68.759 1.00 0.00 ATOM 178 CG LEU 24 30.725 21.886 68.273 1.00 0.00 ATOM 179 CD1 LEU 24 29.754 21.884 69.442 1.00 0.00 ATOM 180 CD2 LEU 24 30.783 23.249 67.614 1.00 0.00 ATOM 181 O LEU 24 34.614 19.976 68.939 1.00 0.00 ATOM 182 C LEU 24 34.488 21.018 68.299 1.00 0.00 ATOM 183 N LEU 25 35.477 21.881 68.120 1.00 0.00 ATOM 184 CA LEU 25 36.772 21.600 68.681 1.00 0.00 ATOM 185 CB LEU 25 37.782 21.323 67.562 1.00 0.00 ATOM 186 CG LEU 25 37.672 22.201 66.326 1.00 0.00 ATOM 187 CD1 LEU 25 38.096 23.609 66.682 1.00 0.00 ATOM 188 CD2 LEU 25 38.536 21.638 65.208 1.00 0.00 ATOM 189 O LEU 25 36.895 23.818 69.595 1.00 0.00 ATOM 190 C LEU 25 37.289 22.653 69.633 1.00 0.00 ATOM 191 N MET 26 38.168 22.195 70.515 1.00 0.00 ATOM 192 CA MET 26 38.779 23.023 71.526 1.00 0.00 ATOM 193 CB MET 26 39.184 22.154 72.699 1.00 0.00 ATOM 194 CG MET 26 39.226 22.885 73.997 1.00 0.00 ATOM 195 SD MET 26 37.698 22.341 75.006 1.00 0.00 ATOM 196 CE MET 26 38.615 21.243 76.302 1.00 0.00 ATOM 197 O MET 26 40.866 22.989 70.373 1.00 0.00 ATOM 198 C MET 26 40.018 23.671 70.945 1.00 0.00 ATOM 199 N VAL 27 40.137 24.982 71.105 1.00 0.00 ATOM 200 CA VAL 27 41.295 25.695 70.587 1.00 0.00 ATOM 201 CB VAL 27 40.920 26.473 69.308 1.00 0.00 ATOM 202 CG1 VAL 27 40.516 25.507 68.218 1.00 0.00 ATOM 203 CG2 VAL 27 39.781 27.442 69.597 1.00 0.00 ATOM 204 O VAL 27 41.150 27.237 72.416 1.00 0.00 ATOM 205 C VAL 27 41.878 26.658 71.617 1.00 0.00 ATOM 206 N GLU 28 43.198 26.814 71.603 1.00 0.00 ATOM 207 CA GLU 28 43.866 27.724 72.529 1.00 0.00 ATOM 208 CB GLU 28 44.778 26.946 73.489 1.00 0.00 ATOM 209 CG GLU 28 45.399 27.795 74.605 1.00 0.00 ATOM 210 CD GLU 28 46.056 26.950 75.695 1.00 0.00 ATOM 211 OE1 GLU 28 45.358 26.097 76.282 1.00 0.00 ATOM 212 OE2 GLU 28 47.263 27.143 75.969 1.00 0.00 ATOM 213 O GLU 28 45.594 28.405 70.994 1.00 0.00 ATOM 214 C GLU 28 44.681 28.754 71.742 1.00 0.00 ATOM 215 N MET 29 44.326 30.023 71.909 1.00 0.00 ATOM 216 CA MET 29 44.998 31.114 71.223 1.00 0.00 ATOM 217 CB MET 29 44.399 32.457 71.640 1.00 0.00 ATOM 218 CG MET 29 43.268 32.933 70.744 1.00 0.00 ATOM 219 SD MET 29 42.069 31.500 70.237 1.00 0.00 ATOM 220 CE MET 29 41.004 31.373 71.854 1.00 0.00 ATOM 221 O MET 29 46.943 31.215 72.618 1.00 0.00 ATOM 222 C MET 29 46.489 31.143 71.474 1.00 0.00 ATOM 223 N ILE 30 47.249 31.088 70.389 1.00 0.00 ATOM 224 CA ILE 30 48.694 31.129 70.469 1.00 0.00 ATOM 225 CB ILE 30 49.325 29.802 70.018 1.00 0.00 ATOM 226 CG1 ILE 30 48.871 29.476 68.598 1.00 0.00 ATOM 227 CG2 ILE 30 48.934 28.688 70.963 1.00 0.00 ATOM 228 CD1 ILE 30 49.735 28.461 67.902 1.00 0.00 ATOM 229 O ILE 30 48.392 32.747 68.735 1.00 0.00 ATOM 230 C ILE 30 49.172 32.221 69.536 1.00 0.00 ATOM 231 N ASP 31 50.452 32.570 69.655 1.00 0.00 ATOM 232 CA ASP 31 51.065 33.582 68.795 1.00 0.00 ATOM 233 CB ASP 31 52.053 34.459 69.589 1.00 0.00 ATOM 234 CG ASP 31 53.229 33.674 70.157 1.00 0.00 ATOM 235 OD1 ASP 31 54.150 34.312 70.715 1.00 0.00 ATOM 236 OD2 ASP 31 53.236 32.429 70.058 1.00 0.00 ATOM 237 O ASP 31 51.967 31.616 67.748 1.00 0.00 ATOM 238 C ASP 31 51.790 32.836 67.674 1.00 0.00 ATOM 239 N PRO 32 52.214 33.552 66.621 1.00 0.00 ATOM 240 CA PRO 32 52.913 32.893 65.513 1.00 0.00 ATOM 241 CB PRO 32 53.042 34.006 64.476 1.00 0.00 ATOM 242 CG PRO 32 53.119 35.236 65.314 1.00 0.00 ATOM 243 CD PRO 32 52.085 34.999 66.380 1.00 0.00 ATOM 244 O PRO 32 55.077 31.964 65.060 1.00 0.00 ATOM 245 C PRO 32 54.254 32.286 65.912 1.00 0.00 ATOM 246 N GLN 33 54.454 32.119 67.212 1.00 0.00 ATOM 247 CA GLN 33 55.679 31.544 67.741 1.00 0.00 ATOM 248 CB GLN 33 56.408 32.581 68.596 1.00 0.00 ATOM 249 CG GLN 33 57.187 33.589 67.764 1.00 0.00 ATOM 250 CD GLN 33 57.341 34.942 68.435 1.00 0.00 ATOM 251 OE1 GLN 33 58.276 35.686 68.139 1.00 0.00 ATOM 252 NE2 GLN 33 56.415 35.276 69.329 1.00 0.00 ATOM 253 O GLN 33 56.297 29.627 69.041 1.00 0.00 ATOM 254 C GLN 33 55.381 30.291 68.557 1.00 0.00 ATOM 255 N GLY 34 54.096 29.973 68.699 1.00 0.00 ATOM 256 CA GLY 34 53.688 28.794 69.450 1.00 0.00 ATOM 257 O GLY 34 52.424 28.364 71.444 1.00 0.00 ATOM 258 C GLY 34 53.221 29.101 70.862 1.00 0.00 ATOM 259 N ASN 35 53.722 30.201 71.410 1.00 0.00 ATOM 260 CA ASN 35 53.389 30.631 72.762 1.00 0.00 ATOM 261 CB ASN 35 54.166 31.909 73.086 1.00 0.00 ATOM 262 CG ASN 35 55.667 31.720 72.976 1.00 0.00 ATOM 263 ND2 ASN 35 56.260 32.279 71.927 1.00 0.00 ATOM 264 OD1 ASN 35 56.285 31.070 73.818 1.00 0.00 ATOM 265 O ASN 35 51.280 31.692 72.299 1.00 0.00 ATOM 266 C ASN 35 51.891 30.867 72.974 1.00 0.00 ATOM 267 N PRO 36 51.277 30.138 73.921 1.00 0.00 ATOM 268 CA PRO 36 49.845 30.309 74.184 1.00 0.00 ATOM 269 CB PRO 36 49.489 29.041 74.950 1.00 0.00 ATOM 270 CG PRO 36 50.732 28.785 75.738 1.00 0.00 ATOM 271 CD PRO 36 51.820 29.016 74.709 1.00 0.00 ATOM 272 O PRO 36 50.222 31.908 75.941 1.00 0.00 ATOM 273 C PRO 36 49.529 31.580 74.977 1.00 0.00 ATOM 274 N ASP 37 48.483 32.288 74.559 1.00 0.00 ATOM 275 CA ASP 37 48.056 33.520 75.219 1.00 0.00 ATOM 276 CB ASP 37 47.185 34.350 74.272 1.00 0.00 ATOM 277 CG ASP 37 47.990 35.343 73.458 1.00 0.00 ATOM 278 OD1 ASP 37 48.435 36.360 74.031 1.00 0.00 ATOM 279 OD2 ASP 37 48.185 35.105 72.247 1.00 0.00 ATOM 280 O ASP 37 46.940 34.136 77.255 1.00 0.00 ATOM 281 C ASP 37 47.279 33.226 76.499 1.00 0.00 ATOM 282 N GLY 38 47.001 31.949 76.737 1.00 0.00 ATOM 283 CA GLY 38 46.273 31.565 77.931 1.00 0.00 ATOM 284 O GLY 38 44.025 30.940 78.454 1.00 0.00 ATOM 285 C GLY 38 44.781 31.536 77.685 1.00 0.00 ATOM 286 N GLN 39 44.357 32.185 76.605 1.00 0.00 ATOM 287 CA GLN 39 42.946 32.237 76.238 1.00 0.00 ATOM 288 CB GLN 39 42.691 33.465 75.356 1.00 0.00 ATOM 289 CG GLN 39 42.869 34.795 76.072 1.00 0.00 ATOM 290 CD GLN 39 41.856 34.981 77.190 1.00 0.00 ATOM 291 OE1 GLN 39 40.643 34.921 76.963 1.00 0.00 ATOM 292 NE2 GLN 39 42.347 35.211 78.405 1.00 0.00 ATOM 293 O GLN 39 43.156 30.592 74.506 1.00 0.00 ATOM 294 C GLN 39 42.533 30.962 75.498 1.00 0.00 ATOM 295 N CYS 40 41.496 30.284 75.989 1.00 0.00 ATOM 296 CA CYS 40 41.015 29.057 75.351 1.00 0.00 ATOM 297 CB CYS 40 41.184 27.854 76.301 1.00 0.00 ATOM 298 SG CYS 40 41.157 26.185 75.516 1.00 0.00 ATOM 299 O CYS 40 38.866 30.141 75.494 1.00 0.00 ATOM 300 C CYS 40 39.539 29.250 74.970 1.00 0.00 ATOM 301 N ALA 41 39.045 28.420 74.054 1.00 0.00 ATOM 302 CA ALA 41 37.669 28.522 73.585 1.00 0.00 ATOM 303 CB ALA 41 37.477 29.840 72.839 1.00 0.00 ATOM 304 O ALA 41 38.152 26.503 72.402 1.00 0.00 ATOM 305 C ALA 41 37.316 27.361 72.670 1.00 0.00 ATOM 306 N VAL 42 36.073 27.345 72.190 1.00 0.00 ATOM 307 CA VAL 42 35.594 26.294 71.289 1.00 0.00 ATOM 308 CB VAL 42 34.325 25.594 71.838 1.00 0.00 ATOM 309 CG1 VAL 42 33.908 24.476 70.902 1.00 0.00 ATOM 310 CG2 VAL 42 34.574 25.047 73.236 1.00 0.00 ATOM 311 O VAL 42 34.528 27.909 69.893 1.00 0.00 ATOM 312 C VAL 42 35.231 26.912 69.944 1.00 0.00 ATOM 313 N ALA 43 35.711 26.339 68.851 1.00 0.00 ATOM 314 CA ALA 43 35.356 26.893 67.562 1.00 0.00 ATOM 315 CB ALA 43 36.584 27.438 66.841 1.00 0.00 ATOM 316 O ALA 43 34.799 24.639 66.977 1.00 0.00 ATOM 317 C ALA 43 34.663 25.839 66.724 1.00 0.00 ATOM 318 N ILE 44 33.896 26.302 65.740 1.00 0.00 ATOM 319 CA ILE 44 33.167 25.413 64.844 1.00 0.00 ATOM 320 CB ILE 44 31.867 26.089 64.340 1.00 0.00 ATOM 321 CG1 ILE 44 31.074 25.136 63.444 1.00 0.00 ATOM 322 CG2 ILE 44 32.200 27.354 63.587 1.00 0.00 ATOM 323 CD1 ILE 44 30.455 23.960 64.160 1.00 0.00 ATOM 324 O ILE 44 34.937 25.909 63.306 1.00 0.00 ATOM 325 C ILE 44 34.107 25.090 63.689 1.00 0.00 ATOM 326 N ASP 45 33.991 23.883 63.154 1.00 0.00 ATOM 327 CA ASP 45 34.858 23.461 62.072 1.00 0.00 ATOM 328 CB ASP 45 36.044 22.693 62.634 1.00 0.00 ATOM 329 CG ASP 45 36.872 22.048 61.552 1.00 0.00 ATOM 330 OD1 ASP 45 36.980 22.645 60.463 1.00 0.00 ATOM 331 OD2 ASP 45 37.419 20.954 61.797 1.00 0.00 ATOM 332 O ASP 45 33.655 21.530 61.289 1.00 0.00 ATOM 333 C ASP 45 34.162 22.622 61.016 1.00 0.00 ATOM 334 N ASN 46 34.161 23.141 59.797 1.00 0.00 ATOM 335 CA ASN 46 33.526 22.474 58.675 1.00 0.00 ATOM 336 CB ASN 46 32.517 23.425 58.039 1.00 0.00 ATOM 337 CG ASN 46 33.113 24.788 57.748 1.00 0.00 ATOM 338 ND2 ASN 46 33.669 25.431 58.777 1.00 0.00 ATOM 339 OD1 ASN 46 33.075 25.261 56.611 1.00 0.00 ATOM 340 O ASN 46 34.273 21.481 56.617 1.00 0.00 ATOM 341 C ASN 46 34.583 22.055 57.661 1.00 0.00 ATOM 342 N ILE 47 35.837 22.354 57.985 1.00 0.00 ATOM 343 CA ILE 47 36.963 22.012 57.129 1.00 0.00 ATOM 344 CB ILE 47 38.150 22.940 57.393 1.00 0.00 ATOM 345 CG1 ILE 47 37.730 24.391 57.167 1.00 0.00 ATOM 346 CG2 ILE 47 39.311 22.569 56.486 1.00 0.00 ATOM 347 CD1 ILE 47 38.747 25.399 57.653 1.00 0.00 ATOM 348 O ILE 47 36.941 19.648 56.739 1.00 0.00 ATOM 349 C ILE 47 37.394 20.574 57.407 1.00 0.00 ATOM 350 N GLY 48 38.258 20.387 58.397 1.00 0.00 ATOM 351 CA GLY 48 38.708 19.048 58.720 1.00 0.00 ATOM 352 O GLY 48 40.929 18.310 59.190 1.00 0.00 ATOM 353 C GLY 48 39.996 19.038 59.514 1.00 0.00 ATOM 354 N ALA 49 40.040 19.845 60.567 1.00 0.00 ATOM 355 CA ALA 49 41.217 19.955 61.414 1.00 0.00 ATOM 356 CB ALA 49 41.272 21.336 62.032 1.00 0.00 ATOM 357 O ALA 49 40.197 18.529 63.036 1.00 0.00 ATOM 358 C ALA 49 41.238 18.902 62.504 1.00 0.00 ATOM 359 N GLY 50 42.432 18.429 62.846 1.00 0.00 ATOM 360 CA GLY 50 42.547 17.412 63.878 1.00 0.00 ATOM 361 O GLY 50 43.965 18.921 65.075 1.00 0.00 ATOM 362 C GLY 50 43.305 17.883 65.097 1.00 0.00 ATOM 363 N THR 51 43.222 17.114 66.169 1.00 0.00 ATOM 364 CA THR 51 43.912 17.476 67.394 1.00 0.00 ATOM 365 CB THR 51 43.698 16.399 68.476 1.00 0.00 ATOM 366 CG2 THR 51 43.952 15.014 67.907 1.00 0.00 ATOM 367 OG1 THR 51 44.577 16.647 69.580 1.00 0.00 ATOM 368 O THR 51 46.090 16.849 66.551 1.00 0.00 ATOM 369 C THR 51 45.414 17.683 67.167 1.00 0.00 ATOM 370 N GLY 52 45.926 18.811 67.655 1.00 0.00 ATOM 371 CA GLY 52 47.339 19.115 67.506 1.00 0.00 ATOM 372 O GLY 52 48.688 20.776 66.431 1.00 0.00 ATOM 373 C GLY 52 47.662 20.093 66.387 1.00 0.00 ATOM 374 N GLU 53 46.788 20.171 65.387 1.00 0.00 ATOM 375 CA GLU 53 47.005 21.062 64.253 1.00 0.00 ATOM 376 CB GLU 53 46.123 20.635 63.084 1.00 0.00 ATOM 377 CG GLU 53 46.341 19.191 62.696 1.00 0.00 ATOM 378 CD GLU 53 45.699 18.840 61.378 1.00 0.00 ATOM 379 OE1 GLU 53 46.193 19.304 60.326 1.00 0.00 ATOM 380 OE2 GLU 53 44.693 18.101 61.391 1.00 0.00 ATOM 381 O GLU 53 45.954 22.910 65.368 1.00 0.00 ATOM 382 C GLU 53 46.780 22.541 64.542 1.00 0.00 ATOM 383 N TRP 54 47.546 23.386 63.862 1.00 0.00 ATOM 384 CA TRP 54 47.424 24.829 64.011 1.00 0.00 ATOM 385 CB TRP 54 48.766 25.489 63.696 1.00 0.00 ATOM 386 CG TRP 54 49.758 25.374 64.797 1.00 0.00 ATOM 387 CD1 TRP 54 49.799 24.418 65.758 1.00 0.00 ATOM 388 CD2 TRP 54 50.846 26.259 65.061 1.00 0.00 ATOM 389 CE2 TRP 54 51.509 25.778 66.207 1.00 0.00 ATOM 390 CE3 TRP 54 51.327 27.416 64.439 1.00 0.00 ATOM 391 NE1 TRP 54 50.847 24.652 66.618 1.00 0.00 ATOM 392 CZ2 TRP 54 52.634 26.412 66.748 1.00 0.00 ATOM 393 CZ3 TRP 54 52.440 28.049 64.974 1.00 0.00 ATOM 394 CH2 TRP 54 53.084 27.542 66.121 1.00 0.00 ATOM 395 O TRP 54 46.313 24.807 61.894 1.00 0.00 ATOM 396 C TRP 54 46.355 25.297 63.024 1.00 0.00 ATOM 397 N VAL 55 45.492 26.222 63.446 1.00 0.00 ATOM 398 CA VAL 55 44.424 26.723 62.573 1.00 0.00 ATOM 399 CB VAL 55 43.044 26.056 62.896 1.00 0.00 ATOM 400 CG1 VAL 55 43.152 24.547 62.789 1.00 0.00 ATOM 401 CG2 VAL 55 42.564 26.457 64.280 1.00 0.00 ATOM 402 O VAL 55 44.660 28.870 63.596 1.00 0.00 ATOM 403 C VAL 55 44.230 28.233 62.639 1.00 0.00 ATOM 404 N LEU 56 43.596 28.797 61.611 1.00 0.00 ATOM 405 CA LEU 56 43.316 30.232 61.562 1.00 0.00 ATOM 406 CB LEU 56 43.602 30.825 60.180 1.00 0.00 ATOM 407 CG LEU 56 44.974 31.464 59.926 1.00 0.00 ATOM 408 CD1 LEU 56 45.245 32.592 60.930 1.00 0.00 ATOM 409 CD2 LEU 56 46.032 30.394 60.031 1.00 0.00 ATOM 410 O LEU 56 40.962 30.069 61.135 1.00 0.00 ATOM 411 C LEU 56 41.854 30.468 61.889 1.00 0.00 ATOM 412 N LEU 57 41.611 31.138 63.008 1.00 0.00 ATOM 413 CA LEU 57 40.252 31.403 63.447 1.00 0.00 ATOM 414 CB LEU 57 40.136 31.149 64.953 1.00 0.00 ATOM 415 CG LEU 57 40.557 29.764 65.452 1.00 0.00 ATOM 416 CD1 LEU 57 40.594 29.749 66.964 1.00 0.00 ATOM 417 CD2 LEU 57 39.609 28.727 64.923 1.00 0.00 ATOM 418 O LEU 57 40.530 33.748 63.024 1.00 0.00 ATOM 419 C LEU 57 39.756 32.805 63.142 1.00 0.00 ATOM 420 N VAL 58 38.442 32.923 63.019 1.00 0.00 ATOM 421 CA VAL 58 37.800 34.197 62.765 1.00 0.00 ATOM 422 CB VAL 58 37.308 34.280 61.291 1.00 0.00 ATOM 423 CG1 VAL 58 36.301 33.180 61.004 1.00 0.00 ATOM 424 CG2 VAL 58 36.726 35.653 61.015 1.00 0.00 ATOM 425 O VAL 58 35.893 33.343 63.982 1.00 0.00 ATOM 426 C VAL 58 36.640 34.304 63.765 1.00 0.00 ATOM 427 N SER 59 36.508 35.466 64.394 1.00 0.00 ATOM 428 CA SER 59 35.459 35.671 65.384 1.00 0.00 ATOM 429 CB SER 59 36.091 35.956 66.747 1.00 0.00 ATOM 430 OG SER 59 37.114 36.932 66.630 1.00 0.00 ATOM 431 O SER 59 34.704 37.494 64.032 1.00 0.00 ATOM 432 C SER 59 34.500 36.789 65.018 1.00 0.00 ATOM 433 N GLY 60 33.449 36.936 65.821 1.00 0.00 ATOM 434 CA GLY 60 32.457 37.969 65.583 1.00 0.00 ATOM 435 O GLY 60 31.336 36.443 64.124 1.00 0.00 ATOM 436 C GLY 60 31.484 37.613 64.476 1.00 0.00 ATOM 437 N SER 61 30.816 38.624 63.928 1.00 0.00 ATOM 438 CA SER 61 29.854 38.420 62.849 1.00 0.00 ATOM 439 CB SER 61 29.276 39.775 62.408 1.00 0.00 ATOM 440 OG SER 61 28.336 39.637 61.354 1.00 0.00 ATOM 441 O SER 61 29.846 36.987 60.914 1.00 0.00 ATOM 442 C SER 61 30.511 37.707 61.659 1.00 0.00 ATOM 443 N SER 62 31.817 37.904 61.488 1.00 0.00 ATOM 444 CA SER 62 32.544 37.275 60.388 1.00 0.00 ATOM 445 CB SER 62 34.004 37.730 60.389 1.00 0.00 ATOM 446 OG SER 62 34.092 39.126 60.188 1.00 0.00 ATOM 447 O SER 62 32.430 35.051 59.485 1.00 0.00 ATOM 448 C SER 62 32.482 35.757 60.493 1.00 0.00 ATOM 449 N ALA 63 32.488 35.263 61.726 1.00 0.00 ATOM 450 CA ALA 63 32.426 33.835 61.976 1.00 0.00 ATOM 451 CB ALA 63 32.491 33.568 63.473 1.00 0.00 ATOM 452 O ALA 63 31.175 32.144 60.827 1.00 0.00 ATOM 453 C ALA 63 31.150 33.238 61.394 1.00 0.00 ATOM 454 N ARG 64 30.034 33.951 61.532 1.00 0.00 ATOM 455 CA ARG 64 28.758 33.458 61.011 1.00 0.00 ATOM 456 CB ARG 64 27.609 34.396 61.403 1.00 0.00 ATOM 457 CG ARG 64 27.341 34.486 62.901 1.00 0.00 ATOM 458 CD ARG 64 25.964 35.066 63.172 1.00 0.00 ATOM 459 NE ARG 64 25.838 36.431 62.677 1.00 0.00 ATOM 460 CZ ARG 64 26.442 37.476 63.227 1.00 0.00 ATOM 461 NH1 ARG 64 26.277 38.689 62.711 1.00 0.00 ATOM 462 NH2 ARG 64 27.203 37.307 64.302 1.00 0.00 ATOM 463 O ARG 64 28.375 32.284 58.943 1.00 0.00 ATOM 464 C ARG 64 28.803 33.304 59.492 1.00 0.00 ATOM 465 N GLN 65 29.321 34.325 58.817 1.00 0.00 ATOM 466 CA GLN 65 29.443 34.304 57.365 1.00 0.00 ATOM 467 CB GLN 65 30.024 35.629 56.874 1.00 0.00 ATOM 468 CG GLN 65 29.077 36.795 57.037 1.00 0.00 ATOM 469 CD GLN 65 27.948 36.758 56.027 1.00 0.00 ATOM 470 OE1 GLN 65 27.343 35.708 55.786 1.00 0.00 ATOM 471 NE2 GLN 65 27.647 37.912 55.441 1.00 0.00 ATOM 472 O GLN 65 30.005 32.346 56.106 1.00 0.00 ATOM 473 C GLN 65 30.356 33.164 56.954 1.00 0.00 ATOM 474 N ALA 66 31.531 33.118 57.574 1.00 0.00 ATOM 475 CA ALA 66 32.518 32.085 57.288 1.00 0.00 ATOM 476 CB ALA 66 33.749 32.291 58.155 1.00 0.00 ATOM 477 O ALA 66 32.474 29.721 56.932 1.00 0.00 ATOM 478 C ALA 66 31.966 30.682 57.504 1.00 0.00 ATOM 479 N HIS 67 30.924 30.564 58.323 1.00 0.00 ATOM 480 CA HIS 67 30.336 29.261 58.602 1.00 0.00 ATOM 481 CB HIS 67 29.607 29.278 59.946 1.00 0.00 ATOM 482 CG HIS 67 29.026 27.953 60.333 1.00 0.00 ATOM 483 CD2 HIS 67 27.745 27.569 60.548 1.00 0.00 ATOM 484 ND1 HIS 67 29.799 26.829 60.527 1.00 0.00 ATOM 485 CE1 HIS 67 29.020 25.810 60.845 1.00 0.00 ATOM 486 NE2 HIS 67 27.769 26.232 60.865 1.00 0.00 ATOM 487 O HIS 67 29.621 27.833 56.812 1.00 0.00 ATOM 488 C HIS 67 29.372 28.814 57.513 1.00 0.00 ATOM 489 N LYS 68 28.265 29.530 57.379 1.00 0.00 ATOM 490 CA LYS 68 27.272 29.185 56.373 1.00 0.00 ATOM 491 CB LYS 68 26.307 28.131 56.935 1.00 0.00 ATOM 492 CG LYS 68 26.190 26.890 56.054 1.00 0.00 ATOM 493 CD LYS 68 25.265 25.838 56.650 1.00 0.00 ATOM 494 CE LYS 68 25.794 25.297 57.979 1.00 0.00 ATOM 495 NZ LYS 68 27.099 24.582 57.836 1.00 0.00 ATOM 496 O LYS 68 26.470 30.710 54.703 1.00 0.00 ATOM 497 C LYS 68 26.505 30.417 55.898 1.00 0.00 ATOM 498 N SER 69 25.904 31.136 56.843 1.00 0.00 ATOM 499 CA SER 69 25.136 32.345 56.549 1.00 0.00 ATOM 500 CB SER 69 23.760 31.989 55.996 1.00 0.00 ATOM 501 OG SER 69 22.976 31.365 57.000 1.00 0.00 ATOM 502 O SER 69 25.554 32.805 58.856 1.00 0.00 ATOM 503 C SER 69 24.947 33.123 57.837 1.00 0.00 ATOM 504 N GLU 70 24.088 34.136 57.793 1.00 0.00 ATOM 505 CA GLU 70 23.822 34.951 58.968 1.00 0.00 ATOM 506 CB GLU 70 23.066 36.215 58.569 1.00 0.00 ATOM 507 CG GLU 70 23.961 37.316 58.055 1.00 0.00 ATOM 508 CD GLU 70 24.963 37.778 59.102 1.00 0.00 ATOM 509 OE1 GLU 70 24.530 38.181 60.207 1.00 0.00 ATOM 510 OE2 GLU 70 26.182 37.737 58.821 1.00 0.00 ATOM 511 O GLU 70 23.186 34.485 61.224 1.00 0.00 ATOM 512 C GLU 70 23.038 34.205 60.039 1.00 0.00 ATOM 513 N THR 71 22.212 33.252 59.621 1.00 0.00 ATOM 514 CA THR 71 21.392 32.483 60.552 1.00 0.00 ATOM 515 CB THR 71 20.276 31.754 59.821 1.00 0.00 ATOM 516 CG2 THR 71 19.589 32.699 58.852 1.00 0.00 ATOM 517 OG1 THR 71 20.830 30.649 59.096 1.00 0.00 ATOM 518 O THR 71 21.629 30.546 61.947 1.00 0.00 ATOM 519 C THR 71 22.194 31.446 61.317 1.00 0.00 ATOM 520 N SER 72 23.513 31.565 61.255 1.00 0.00 ATOM 521 CA SER 72 24.377 30.631 61.952 1.00 0.00 ATOM 522 CB SER 72 25.643 30.378 61.134 1.00 0.00 ATOM 523 OG SER 72 25.317 29.682 59.936 1.00 0.00 ATOM 524 O SER 72 25.234 32.283 63.480 1.00 0.00 ATOM 525 C SER 72 24.719 31.170 63.331 1.00 0.00 ATOM 526 N PRO 73 24.404 30.388 64.365 1.00 0.00 ATOM 527 CA PRO 73 24.658 30.747 65.760 1.00 0.00 ATOM 528 CB PRO 73 23.628 29.904 66.513 1.00 0.00 ATOM 529 CG PRO 73 23.583 28.648 65.693 1.00 0.00 ATOM 530 CD PRO 73 23.599 29.154 64.267 1.00 0.00 ATOM 531 O PRO 73 26.331 29.569 67.000 1.00 0.00 ATOM 532 C PRO 73 26.094 30.454 66.185 1.00 0.00 ATOM 533 N VAL 74 27.050 31.196 65.631 1.00 0.00 ATOM 534 CA VAL 74 28.462 30.985 65.964 1.00 0.00 ATOM 535 CB VAL 74 29.187 30.136 64.889 1.00 0.00 ATOM 536 CG1 VAL 74 28.533 28.778 64.768 1.00 0.00 ATOM 537 CG2 VAL 74 29.187 30.859 63.555 1.00 0.00 ATOM 538 O VAL 74 28.874 33.323 65.572 1.00 0.00 ATOM 539 C VAL 74 29.245 32.286 66.122 1.00 0.00 ATOM 540 N ASP 75 30.330 32.234 66.879 1.00 0.00 ATOM 541 CA ASP 75 31.127 33.422 67.062 1.00 0.00 ATOM 542 CB ASP 75 30.903 34.017 68.461 1.00 0.00 ATOM 543 CG ASP 75 31.185 33.026 69.582 1.00 0.00 ATOM 544 OD1 ASP 75 32.160 32.245 69.465 1.00 0.00 ATOM 545 OD2 ASP 75 30.437 33.040 70.592 1.00 0.00 ATOM 546 O ASP 75 33.436 34.062 66.888 1.00 0.00 ATOM 547 C ASP 75 32.614 33.144 66.830 1.00 0.00 ATOM 548 N LEU 76 32.948 31.879 66.566 1.00 0.00 ATOM 549 CA LEU 76 34.326 31.455 66.314 1.00 0.00 ATOM 550 CB LEU 76 34.956 30.871 67.577 1.00 0.00 ATOM 551 CG LEU 76 36.342 31.397 67.985 1.00 0.00 ATOM 552 CD1 LEU 76 36.993 30.388 68.914 1.00 0.00 ATOM 553 CD2 LEU 76 37.194 31.638 66.768 1.00 0.00 ATOM 554 O LEU 76 33.801 29.299 65.397 1.00 0.00 ATOM 555 C LEU 76 34.356 30.386 65.223 1.00 0.00 ATOM 556 N CYS 77 35.024 30.675 64.113 1.00 0.00 ATOM 557 CA CYS 77 35.063 29.726 63.016 1.00 0.00 ATOM 558 CB CYS 77 34.087 30.201 61.942 1.00 0.00 ATOM 559 SG CYS 77 33.743 29.047 60.608 1.00 0.00 ATOM 560 O CYS 77 37.178 30.484 62.109 1.00 0.00 ATOM 561 C CYS 77 36.460 29.525 62.411 1.00 0.00 ATOM 562 N VAL 78 36.851 28.272 62.233 1.00 0.00 ATOM 563 CA VAL 78 38.153 28.002 61.651 1.00 0.00 ATOM 564 CB VAL 78 38.631 26.583 62.017 1.00 0.00 ATOM 565 CG1 VAL 78 37.550 25.578 61.696 1.00 0.00 ATOM 566 CG2 VAL 78 39.896 26.259 61.258 1.00 0.00 ATOM 567 O VAL 78 37.221 27.578 59.471 1.00 0.00 ATOM 568 C VAL 78 38.075 28.172 60.131 1.00 0.00 ATOM 569 N ILE 79 38.968 28.993 59.584 1.00 0.00 ATOM 570 CA ILE 79 38.980 29.252 58.144 1.00 0.00 ATOM 571 CB ILE 79 39.040 30.778 57.858 1.00 0.00 ATOM 572 CG1 ILE 79 40.256 31.401 58.547 1.00 0.00 ATOM 573 CG2 ILE 79 37.759 31.442 58.332 1.00 0.00 ATOM 574 CD1 ILE 79 41.524 31.342 57.710 1.00 0.00 ATOM 575 O ILE 79 40.071 28.434 56.174 1.00 0.00 ATOM 576 C ILE 79 40.108 28.544 57.398 1.00 0.00 ATOM 577 N GLY 80 41.102 28.059 58.136 1.00 0.00 ATOM 578 CA GLY 80 42.193 27.358 57.493 1.00 0.00 ATOM 579 O GLY 80 43.176 26.851 59.625 1.00 0.00 ATOM 580 C GLY 80 43.131 26.604 58.416 1.00 0.00 ATOM 581 N ILE 81 43.880 25.668 57.838 1.00 0.00 ATOM 582 CA ILE 81 44.856 24.880 58.588 1.00 0.00 ATOM 583 CB ILE 81 44.685 23.366 58.341 1.00 0.00 ATOM 584 CG1 ILE 81 43.326 22.900 58.863 1.00 0.00 ATOM 585 CG2 ILE 81 45.817 22.596 59.013 1.00 0.00 ATOM 586 CD1 ILE 81 42.156 23.360 58.020 1.00 0.00 ATOM 587 O ILE 81 46.550 25.210 56.923 1.00 0.00 ATOM 588 C ILE 81 46.241 25.306 58.110 1.00 0.00 ATOM 589 N VAL 82 47.052 25.792 59.043 1.00 0.00 ATOM 590 CA VAL 82 48.407 26.256 58.764 1.00 0.00 ATOM 591 CB VAL 82 49.056 26.866 60.038 1.00 0.00 ATOM 592 CG1 VAL 82 50.437 27.419 59.728 1.00 0.00 ATOM 593 CG2 VAL 82 48.161 27.968 60.592 1.00 0.00 ATOM 594 O VAL 82 49.405 24.081 58.944 1.00 0.00 ATOM 595 C VAL 82 49.277 25.107 58.271 1.00 0.00 ATOM 596 N ASP 83 49.873 25.283 57.095 1.00 0.00 ATOM 597 CA ASP 83 50.737 24.261 56.498 1.00 0.00 ATOM 598 CB ASP 83 50.739 24.401 54.974 1.00 0.00 ATOM 599 CG ASP 83 49.349 24.313 54.379 1.00 0.00 ATOM 600 OD1 ASP 83 48.717 23.243 54.479 1.00 0.00 ATOM 601 OD2 ASP 83 48.886 25.320 53.811 1.00 0.00 ATOM 602 O ASP 83 52.919 23.448 57.099 1.00 0.00 ATOM 603 C ASP 83 52.157 24.416 57.022 1.00 0.00 ATOM 604 N GLU 84 52.497 25.654 57.368 1.00 0.00 ATOM 605 CA GLU 84 53.811 26.005 57.895 1.00 0.00 ATOM 606 CB GLU 84 54.916 25.731 56.863 1.00 0.00 ATOM 607 CG GLU 84 54.704 26.352 55.490 1.00 0.00 ATOM 608 CD GLU 84 55.926 26.191 54.603 1.00 0.00 ATOM 609 OE1 GLU 84 56.505 25.082 54.587 1.00 0.00 ATOM 610 OE2 GLU 84 56.313 27.164 53.914 1.00 0.00 ATOM 611 O GLU 84 53.102 28.307 57.896 1.00 0.00 ATOM 612 C GLU 84 53.900 27.464 58.313 1.00 0.00 ATOM 613 N VAL 85 54.885 27.746 59.152 1.00 0.00 ATOM 614 CA VAL 85 55.127 29.090 59.618 1.00 0.00 ATOM 615 CB VAL 85 54.614 29.292 61.060 1.00 0.00 ATOM 616 CG1 VAL 85 54.950 30.685 61.538 1.00 0.00 ATOM 617 CG2 VAL 85 53.107 29.093 61.101 1.00 0.00 ATOM 618 O VAL 85 57.403 28.667 60.273 1.00 0.00 ATOM 619 C VAL 85 56.630 29.307 59.552 1.00 0.00 ATOM 620 N VAL 86 57.043 30.194 58.654 1.00 0.00 ATOM 621 CA VAL 86 58.455 30.490 58.472 1.00 0.00 ATOM 622 CB VAL 86 58.803 30.593 56.977 1.00 0.00 ATOM 623 CG1 VAL 86 58.376 29.321 56.263 1.00 0.00 ATOM 624 CG2 VAL 86 58.123 31.797 56.363 1.00 0.00 ATOM 625 O VAL 86 58.030 32.450 59.794 1.00 0.00 ATOM 626 C VAL 86 58.857 31.775 59.182 1.00 0.00 ATOM 627 N SER 87 60.139 32.101 59.099 1.00 0.00 ATOM 628 CA SER 87 60.687 33.284 59.751 1.00 0.00 ATOM 629 CB SER 87 60.563 33.144 61.271 1.00 0.00 ATOM 630 OG SER 87 61.303 34.143 61.942 1.00 0.00 ATOM 631 O SER 87 63.045 32.832 59.972 1.00 0.00 ATOM 632 C SER 87 62.155 33.428 59.356 1.00 0.00 ATOM 633 N GLY 88 62.393 34.221 58.316 1.00 0.00 ATOM 634 CA GLY 88 63.744 34.429 57.833 1.00 0.00 ATOM 635 O GLY 88 65.486 32.973 57.096 1.00 0.00 ATOM 636 C GLY 88 64.276 33.175 57.171 1.00 0.00 ATOM 637 N GLY 89 63.372 32.328 56.688 1.00 0.00 ATOM 638 CA GLY 89 63.790 31.093 56.048 1.00 0.00 ATOM 639 O GLY 89 63.954 28.764 56.558 1.00 0.00 ATOM 640 C GLY 89 63.735 29.896 56.988 1.00 0.00 ATOM 641 N GLN 90 63.444 30.149 58.267 1.00 0.00 ATOM 642 CA GLN 90 63.351 29.098 59.280 1.00 0.00 ATOM 643 CB GLN 90 63.947 29.563 60.612 1.00 0.00 ATOM 644 CG GLN 90 65.450 29.766 60.603 1.00 0.00 ATOM 645 CD GLN 90 66.008 30.082 61.986 1.00 0.00 ATOM 646 OE1 GLN 90 65.653 31.091 62.597 1.00 0.00 ATOM 647 NE2 GLN 90 66.888 29.218 62.481 1.00 0.00 ATOM 648 O GLN 90 61.039 29.478 59.816 1.00 0.00 ATOM 649 C GLN 90 61.914 28.659 59.528 1.00 0.00 ATOM 650 N VAL 91 61.682 27.354 59.439 1.00 0.00 ATOM 651 CA VAL 91 60.352 26.808 59.651 1.00 0.00 ATOM 652 CB VAL 91 60.207 25.484 58.910 1.00 0.00 ATOM 653 CG1 VAL 91 58.858 24.866 59.213 1.00 0.00 ATOM 654 CG2 VAL 91 60.363 25.718 57.420 1.00 0.00 ATOM 655 O VAL 91 60.442 25.626 61.731 1.00 0.00 ATOM 656 C VAL 91 60.008 26.600 61.127 1.00 0.00 ATOM 657 N ILE 92 59.215 27.513 61.690 1.00 0.00 ATOM 658 CA ILE 92 58.802 27.429 63.092 1.00 0.00 ATOM 659 CB ILE 92 58.217 28.773 63.603 1.00 0.00 ATOM 660 CG1 ILE 92 59.325 29.831 63.670 1.00 0.00 ATOM 661 CG2 ILE 92 57.577 28.583 64.980 1.00 0.00 ATOM 662 CD1 ILE 92 58.899 31.132 64.329 1.00 0.00 ATOM 663 O ILE 92 57.660 25.748 64.375 1.00 0.00 ATOM 664 C ILE 92 57.754 26.342 63.299 1.00 0.00 ATOM 665 N PHE 93 56.965 26.089 62.264 1.00 0.00 ATOM 666 CA PHE 93 55.930 25.071 62.327 1.00 0.00 ATOM 667 CB PHE 93 54.628 25.680 62.883 1.00 0.00 ATOM 668 CG PHE 93 53.459 24.733 62.877 1.00 0.00 ATOM 669 CD1 PHE 93 52.593 24.684 61.786 1.00 0.00 ATOM 670 CD2 PHE 93 53.252 23.855 63.940 1.00 0.00 ATOM 671 CE1 PHE 93 51.538 23.773 61.747 1.00 0.00 ATOM 672 CE2 PHE 93 52.199 22.936 63.915 1.00 0.00 ATOM 673 CZ PHE 93 51.340 22.894 62.816 1.00 0.00 ATOM 674 O PHE 93 55.845 25.194 59.939 1.00 0.00 ATOM 675 C PHE 93 55.712 24.491 60.934 1.00 0.00 ATOM 676 N HIS 94 55.405 23.199 60.874 1.00 0.00 ATOM 677 CA HIS 94 55.156 22.512 59.613 1.00 0.00 ATOM 678 CB HIS 94 56.406 21.746 59.175 1.00 0.00 ATOM 679 CG HIS 94 56.388 21.343 57.733 1.00 0.00 ATOM 680 CD2 HIS 94 55.474 20.654 57.011 1.00 0.00 ATOM 681 ND1 HIS 94 57.375 21.718 56.845 1.00 0.00 ATOM 682 CE1 HIS 94 57.064 21.283 55.637 1.00 0.00 ATOM 683 NE2 HIS 94 55.915 20.635 55.710 1.00 0.00 ATOM 684 O HIS 94 53.964 20.824 60.827 1.00 0.00 ATOM 685 C HIS 94 53.998 21.534 59.824 1.00 0.00 ATOM 686 N LYS 95 53.050 21.491 58.889 1.00 0.00 ATOM 687 CA LYS 95 51.907 20.584 59.024 1.00 0.00 ATOM 688 CB LYS 95 50.741 21.038 58.142 1.00 0.00 ATOM 689 CG LYS 95 49.423 20.384 58.534 1.00 0.00 ATOM 690 CD LYS 95 48.366 20.496 57.455 1.00 0.00 ATOM 691 CE LYS 95 48.663 19.562 56.296 1.00 0.00 ATOM 692 NZ LYS 95 47.540 19.520 55.317 1.00 0.00 ATOM 693 O LYS 95 52.978 18.902 57.679 1.00 0.00 ATOM 694 C LYS 95 52.269 19.142 58.658 1.00 0.00 ENDMDL # command:# Prefix for output files set to decoys/ # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file T0306.undertaker-align.pdb looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # command:# naming current conformation align1 # command:Warning: Couldn't open file decoys/align1.gdt for output # fraction of real conformation used = 0.758 # GDT_score = -21.053 # GDT_score(maxd=8.000,maxw=2.900)= -19.713 # GDT_score(maxd=8.000,maxw=3.200)= -18.671 # GDT_score(maxd=8.000,maxw=3.500)= -17.702 # GDT_score(maxd=10.000,maxw=3.800)= -20.094 # GDT_score(maxd=10.000,maxw=4.000)= -19.457 # GDT_score(maxd=10.000,maxw=4.200)= -18.831 # GDT_score(maxd=12.000,maxw=4.300)= -21.218 # GDT_score(maxd=12.000,maxw=4.500)= -20.556 # GDT_score(maxd=12.000,maxw=4.700)= -19.950 # GDT_score(maxd=14.000,maxw=5.200)= -20.885 # GDT_score(maxd=14.000,maxw=5.500)= -20.090 # command:# ReadConformPDB reading from PDB file T0306.undertaker-align.pdb looking for model 2 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # command:# naming current conformation align2 # command:Warning: Couldn't open file decoys/align2.gdt for output # fraction of real conformation used = 0.726 # GDT_score = -20.526 # GDT_score(maxd=8.000,maxw=2.900)= -19.061 # GDT_score(maxd=8.000,maxw=3.200)= -18.064 # GDT_score(maxd=8.000,maxw=3.500)= -17.237 # GDT_score(maxd=10.000,maxw=3.800)= -19.505 # GDT_score(maxd=10.000,maxw=4.000)= -18.950 # GDT_score(maxd=10.000,maxw=4.200)= -18.410 # GDT_score(maxd=12.000,maxw=4.300)= -20.710 # GDT_score(maxd=12.000,maxw=4.500)= -20.119 # GDT_score(maxd=12.000,maxw=4.700)= -19.571 # GDT_score(maxd=14.000,maxw=5.200)= -20.487 # GDT_score(maxd=14.000,maxw=5.500)= -19.672 # command:# ReadConformPDB reading from PDB file T0306.undertaker-align.pdb looking for model 3 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # command:# naming current conformation align3 # command:# ReadConformPDB reading from PDB file T0306.undertaker-align.pdb looking for model 4 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # command:# naming current conformation align4 # command:# ReadConformPDB reading from PDB file T0306.undertaker-align.pdb looking for model 5 # WARNING: incomplete conformation T0306 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 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model2.ts-submitted looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model3.ts-submitted looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model4.ts-submitted looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model5.ts-submitted looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try1-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try1-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try1-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try1-opt2.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try1-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try10-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try10-opt1.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try10-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 84 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try10-opt2.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try10-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try11-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try11-opt1.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try11-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try11-opt2.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try11-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try12-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try12-opt1.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try12-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try12-opt2.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try12-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try13-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try13-opt1.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try13-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 53 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try13-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 53 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try13-opt2.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try13-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try14-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try14-opt1.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try14-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 73 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try14-opt2.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try14-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try15-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try15-opt1.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try15-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try15-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try15-opt2.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try15-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try16-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try16-opt1.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try16-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try16-opt2.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try16-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try17-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try17-opt1.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try17-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try17-opt2.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try17-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try18-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try18-opt1.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try18-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try18-opt2.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try18-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try19-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try19-opt1.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try19-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try19-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try19-opt2.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try19-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try2-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try2-opt1.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try2-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try2-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try2-opt2.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try2-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try20-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try20-opt1.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try20-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try20-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try20-opt2.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try20-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try21-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 86 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try21-opt1.pdb.gz looking for model 1 # Found a chain break before 86 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try21-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 86 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try21-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 86 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try21-opt2.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try21-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try22-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try22-opt1.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try22-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 86 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try22-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 86 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try22-opt2.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try22-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try23-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try23-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try23-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try23-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try23-opt2.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try23-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try24-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try24-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try24-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try24-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try24-opt2.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try24-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try25-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try25-opt1.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try25-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try25-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try25-opt2.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try25-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try26-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try26-opt1.pdb.gz looking for model 1 # Found a chain break before 88 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try26-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 34 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try26-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 34 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try26-opt2.pdb.gz looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try26-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try27-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try27-opt1.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try27-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 50 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try27-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 50 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try27-opt2.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try27-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try3-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try3-opt1.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try3-opt2.gromacs0.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0306.try3-opt2.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try3-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try4-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try4-opt1.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try4-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try4-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try4-opt2.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try4-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try5-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try5-opt1.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try5-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 35 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try5-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 35 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try5-opt2.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try5-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try6-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try6-opt1.pdb.gz looking for model 1 # Found a chain break before 91 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try6-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try6-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 93 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try6-opt2.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try6-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try7-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try7-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try7-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try7-opt2.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try7-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try8-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try8-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try8-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try8-opt2.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try8-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try9-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try9-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try9-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try9-opt2.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0306.try9-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.6mer-2a10.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//6mer-2a10 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.model4_6mer_renumber.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//model4_6mer_renumber # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt1-scwrl.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt1-scwrl # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt1.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt1 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt2.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt2.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt2.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt2 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt2.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt2.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt2.unpack.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt2.unpack.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt2.unpack.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt2.unpack.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try1-opt2.unpack.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try1-opt2.unpack # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try18-opt2_6mer_renumber.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try18-opt2_6mer_renumber # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt1-scwrl.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt1-scwrl # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt1.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt1 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2.unpack.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2.unpack.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2.unpack.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2.unpack.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2.unpack.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2.unpack # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try3-opt2_6mer_renumber.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try3-opt2_6mer_renumber # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt1-scwrl.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt1-scwrl # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt1.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt1 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt2.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt2.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt2.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt2 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt2.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt2.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt2.unpack.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt2.unpack.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt2.unpack.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt2.unpack.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try4-opt2.unpack.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try4-opt2.unpack # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt1-scwrl.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt1-scwrl # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt1.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt1 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.unpack.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2.unpack.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.unpack.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2.unpack.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2.unpack.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2.unpack # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try5-opt2_6mer_renumber.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try5-opt2_6mer_renumber # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt1-scwrl.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt1-scwrl # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt1.pdb.gz looking for chain 'A' model 1 # Found a chain break before 89 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt1 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.pdb.gz looking for chain 'A' model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.unpack.gromacs0.pdb.gz looking for chain 'A' model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2.unpack.gromacs0 # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.unpack.gromacs0.repack-nonPC.pdb.gz looking for chain 'A' model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2.unpack.gromacs0.repack-nonPC # ReadConformPDB reading from PDB file ../6mer/decoys/T0306.try6-opt2.unpack.pdb.gz looking for chain 'A' model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation 6mer//try6-opt2.unpack # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_460305181.pdb -s /var/tmp/to_scwrl_460305181.seq -o /var/tmp/from_scwrl_460305181.pdb > /var/tmp/scwrl_460305181.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_460305181.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 # Found a chain break before 68 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_POPULUS_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_440015942.pdb -s /var/tmp/to_scwrl_440015942.seq -o /var/tmp/from_scwrl_440015942.pdb > /var/tmp/scwrl_440015942.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_440015942.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 # Found a chain break before 73 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_POPULUS_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1645593574.pdb -s /var/tmp/to_scwrl_1645593574.seq -o /var/tmp/from_scwrl_1645593574.pdb > /var/tmp/scwrl_1645593574.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1645593574.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 T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1903660910.pdb -s /var/tmp/to_scwrl_1903660910.seq -o /var/tmp/from_scwrl_1903660910.pdb > /var/tmp/scwrl_1903660910.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1903660910.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 T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_776194297.pdb -s /var/tmp/to_scwrl_776194297.seq -o /var/tmp/from_scwrl_776194297.pdb > /var/tmp/scwrl_776194297.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_776194297.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 # Found a chain break before 90 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_RECOM_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_284256081.pdb -s /var/tmp/to_scwrl_284256081.seq -o /var/tmp/from_scwrl_284256081.pdb > /var/tmp/scwrl_284256081.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_284256081.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_RECOM_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1210636443.pdb -s /var/tmp/to_scwrl_1210636443.seq -o /var/tmp/from_scwrl_1210636443.pdb > /var/tmp/scwrl_1210636443.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1210636443.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_RECOM_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1041381541.pdb -s /var/tmp/to_scwrl_1041381541.seq -o /var/tmp/from_scwrl_1041381541.pdb > /var/tmp/scwrl_1041381541.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1041381541.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 # Found a chain break before 90 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_RECOM_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2015831009.pdb -s /var/tmp/to_scwrl_2015831009.seq -o /var/tmp/from_scwrl_2015831009.pdb > /var/tmp/scwrl_2015831009.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2015831009.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 T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_921348498.pdb -s /var/tmp/to_scwrl_921348498.seq -o /var/tmp/from_scwrl_921348498.pdb > /var/tmp/scwrl_921348498.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_921348498.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 T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2065533409.pdb -s /var/tmp/to_scwrl_2065533409.seq -o /var/tmp/from_scwrl_2065533409.pdb > /var/tmp/scwrl_2065533409.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2065533409.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 # Found a chain break before 76 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1164001384.pdb -s /var/tmp/to_scwrl_1164001384.seq -o /var/tmp/from_scwrl_1164001384.pdb > /var/tmp/scwrl_1164001384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1164001384.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 T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1723896026.pdb -s /var/tmp/to_scwrl_1723896026.seq -o /var/tmp/from_scwrl_1723896026.pdb > /var/tmp/scwrl_1723896026.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1723896026.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 T0306 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1079722003.pdb -s /var/tmp/to_scwrl_1079722003.seq -o /var/tmp/from_scwrl_1079722003.pdb > /var/tmp/scwrl_1079722003.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1079722003.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_409134444.pdb -s /var/tmp/to_scwrl_409134444.seq -o /var/tmp/from_scwrl_409134444.pdb > /var/tmp/scwrl_409134444.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_409134444.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 74 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_642142250.pdb -s /var/tmp/to_scwrl_642142250.seq -o /var/tmp/from_scwrl_642142250.pdb > /var/tmp/scwrl_642142250.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_642142250.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 24 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_106485536.pdb -s /var/tmp/to_scwrl_106485536.seq -o /var/tmp/from_scwrl_106485536.pdb > /var/tmp/scwrl_106485536.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_106485536.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 76 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1413689810.pdb -s /var/tmp/to_scwrl_1413689810.seq -o /var/tmp/from_scwrl_1413689810.pdb > /var/tmp/scwrl_1413689810.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1413689810.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 92 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1511763739.pdb -s /var/tmp/to_scwrl_1511763739.seq -o /var/tmp/from_scwrl_1511763739.pdb > /var/tmp/scwrl_1511763739.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1511763739.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 27 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1118748695.pdb -s /var/tmp/to_scwrl_1118748695.seq -o /var/tmp/from_scwrl_1118748695.pdb > /var/tmp/scwrl_1118748695.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1118748695.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 92 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1686182846.pdb -s /var/tmp/to_scwrl_1686182846.seq -o /var/tmp/from_scwrl_1686182846.pdb > /var/tmp/scwrl_1686182846.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1686182846.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 87 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_516824563.pdb -s /var/tmp/to_scwrl_516824563.seq -o /var/tmp/from_scwrl_516824563.pdb > /var/tmp/scwrl_516824563.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_516824563.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 87 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_391551828.pdb -s /var/tmp/to_scwrl_391551828.seq -o /var/tmp/from_scwrl_391551828.pdb > /var/tmp/scwrl_391551828.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_391551828.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 87 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1504842703.pdb -s /var/tmp/to_scwrl_1504842703.seq -o /var/tmp/from_scwrl_1504842703.pdb > /var/tmp/scwrl_1504842703.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1504842703.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 85 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_354721735.pdb -s /var/tmp/to_scwrl_354721735.seq -o /var/tmp/from_scwrl_354721735.pdb > /var/tmp/scwrl_354721735.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_354721735.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 65 # copying to AlignedFragments data structure # naming current conformation BayesHH_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1293940535.pdb -s /var/tmp/to_scwrl_1293940535.seq -o /var/tmp/from_scwrl_1293940535.pdb > /var/tmp/scwrl_1293940535.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1293940535.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 # naming current conformation Bilab-ENABLE_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_23493191.pdb -s /var/tmp/to_scwrl_23493191.seq -o /var/tmp/from_scwrl_23493191.pdb > /var/tmp/scwrl_23493191.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_23493191.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 94 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_9164974.pdb -s /var/tmp/to_scwrl_9164974.seq -o /var/tmp/from_scwrl_9164974.pdb > /var/tmp/scwrl_9164974.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_9164974.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS3.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_213327723.pdb -s /var/tmp/to_scwrl_213327723.seq -o /var/tmp/from_scwrl_213327723.pdb > /var/tmp/scwrl_213327723.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_213327723.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS3-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS4.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1066493471.pdb -s /var/tmp/to_scwrl_1066493471.seq -o /var/tmp/from_scwrl_1066493471.pdb > /var/tmp/scwrl_1066493471.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1066493471.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS4-scwrl # ReadConformPDB reading from PDB file servers/Bilab-ENABLE_TS5.pdb.gz looking for model 1 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_610767459.pdb -s /var/tmp/to_scwrl_610767459.seq -o /var/tmp/from_scwrl_610767459.pdb > /var/tmp/scwrl_610767459.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_610767459.pdb # conformation set from SCWRL output # naming current conformation Bilab-ENABLE_TS5-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS1.pdb.gz looking for model 1 # Found a chain break before 73 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_673632904.pdb -s /var/tmp/to_scwrl_673632904.seq -o /var/tmp/from_scwrl_673632904.pdb > /var/tmp/scwrl_673632904.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_673632904.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS1-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation CIRCLE_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1506509412.pdb -s /var/tmp/to_scwrl_1506509412.seq -o /var/tmp/from_scwrl_1506509412.pdb > /var/tmp/scwrl_1506509412.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1506509412.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation CIRCLE_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_108877386.pdb -s /var/tmp/to_scwrl_108877386.seq -o /var/tmp/from_scwrl_108877386.pdb > /var/tmp/scwrl_108877386.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_108877386.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 80 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_429810168.pdb -s /var/tmp/to_scwrl_429810168.seq -o /var/tmp/from_scwrl_429810168.pdb > /var/tmp/scwrl_429810168.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_429810168.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 # Found a chain break before 87 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_135220063.pdb -s /var/tmp/to_scwrl_135220063.seq -o /var/tmp/from_scwrl_135220063.pdb > /var/tmp/scwrl_135220063.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_135220063.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 # Found a chain break before 51 # copying to AlignedFragments data structure # naming current conformation CaspIta-FOX_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_393133467.pdb -s /var/tmp/to_scwrl_393133467.seq -o /var/tmp/from_scwrl_393133467.pdb > /var/tmp/scwrl_393133467.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_393133467.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 # Found a chain break before 93 # copying to AlignedFragments data structure # naming current conformation CaspIta-FOX_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1640446611.pdb -s /var/tmp/to_scwrl_1640446611.seq -o /var/tmp/from_scwrl_1640446611.pdb > /var/tmp/scwrl_1640446611.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1640446611.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: atoms too close: (T0306)D83.C and (T0306)E84.N only 0 apart, marking (T0306)E84.N as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.CA only 0 apart, marking (T0306)E84.CA as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.CA only 0 apart, marking (T0306)E84.CA as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.CB only 0 apart, marking (T0306)E84.CB as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.CB only 0 apart, marking (T0306)E84.CB as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.CB only 0 apart, marking (T0306)E84.CB as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)E84.CG only 0 apart, marking (T0306)E84.CG as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.CG only 0 apart, marking (T0306)E84.CG as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.CG only 0 apart, marking (T0306)E84.CG as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.CG only 0 apart, marking (T0306)E84.CG as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)E84.CD only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)E84.CD only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.CD only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.CD only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.CD only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)E84.OE1 only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)E84.OE1 only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)E84.OE1 only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.OE1 only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.OE1 only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.OE1 only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.OE2 only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.O only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.O and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.N and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)D83.C and (T0306)E84.C only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.N only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.N only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.N only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.N only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.N only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.N only 0 apart, marking (T0306)E84.CG as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.N only 0 apart, marking (T0306)E84.CB as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.N only 0 apart, marking (T0306)E84.CA as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.N only 0 apart, marking (T0306)E84.N as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.N only 0 apart, marking (T0306)V85.N as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.CA only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.CB only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.CG1 only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.CG2 only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.O only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V85.C only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.N only 0 apart, marking (T0306)V85.C as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.N only 0 apart, marking (T0306)V85.O as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.N only 0 apart, marking (T0306)V85.CG2 as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.N only 0 apart, marking (T0306)V85.CG1 as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.N only 0 apart, marking (T0306)V85.CB as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.N only 0 apart, marking (T0306)V85.CA as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.N only 0 apart, marking (T0306)V85.N as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.N only 0 apart, marking (T0306)E84.C as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.N only 0 apart, marking (T0306)E84.O as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.N only 0 apart, marking (T0306)E84.OE2 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.N only 0 apart, marking (T0306)E84.OE1 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.N only 0 apart, marking (T0306)E84.CD as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.N only 0 apart, marking (T0306)E84.CG as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.N only 0 apart, marking (T0306)E84.CB as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.N only 0 apart, marking (T0306)E84.CA as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.N only 0 apart, marking (T0306)E84.N as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.N only 0 apart, marking (T0306)V86.N as missing WARNING: atoms too close: (T0306)V86.N and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.CA only 0 apart, marking (T0306)V86.CA as missing WARNING: atoms too close: (T0306)V86.CA and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V86.N and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.CB only 0 apart, marking (T0306)V86.CB as missing WARNING: atoms too close: (T0306)V86.CB and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V86.CA and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V86.N and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.CG1 only 0 apart, marking (T0306)V86.CG1 as missing WARNING: atoms too close: (T0306)V86.CG1 and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V86.CB and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V86.CA and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V86.N and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.CG2 only 0 apart, marking (T0306)V86.CG2 as missing WARNING: atoms too close: (T0306)V86.CG2 and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V86.CG1 and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V86.CB and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V86.CA and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V86.N and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.O only 0 apart, marking (T0306)V86.O as missing WARNING: atoms too close: (T0306)V86.O and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V86.CG2 and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V86.CG1 and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V86.CB and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V86.CA and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V86.N and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.C and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.O and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.CG2 and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.CG1 and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.CB and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.CA and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)V85.N and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.C and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.O and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.OE2 and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.OE1 and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.CD and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.CG and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.CB and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.CA and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)E84.N and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing WARNING: atoms too close: (T0306)D83.C and (T0306)V86.C only 0 apart, marking (T0306)V86.C as missing # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1176601603.pdb -s /var/tmp/to_scwrl_1176601603.seq -o /var/tmp/from_scwrl_1176601603.pdb > /var/tmp/scwrl_1176601603.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1176601603.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 # Found a chain break before 48 # copying to AlignedFragments data structure # naming current conformation CaspIta-FOX_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_261480830.pdb -s /var/tmp/to_scwrl_261480830.seq -o /var/tmp/from_scwrl_261480830.pdb > /var/tmp/scwrl_261480830.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_261480830.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: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_414311462.pdb -s /var/tmp/to_scwrl_414311462.seq -o /var/tmp/from_scwrl_414311462.pdb > /var/tmp/scwrl_414311462.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_414311462.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 T0306 can't currently be optimized by undertaker # naming current conformation Distill_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1094651366.pdb -s /var/tmp/to_scwrl_1094651366.seq -o /var/tmp/from_scwrl_1094651366.pdb > /var/tmp/scwrl_1094651366.log Error: Couldn't open file /var/tmp/from_scwrl_1094651366.pdb or /var/tmp/from_scwrl_1094651366.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1094651366_b.pdb or decoys//var/tmp/from_scwrl_1094651366_b.pdb.gz for input Trying /var/tmp/from_scwrl_1094651366_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1094651366_b.pdb or /var/tmp/from_scwrl_1094651366_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1094651366_a.pdb or decoys//var/tmp/from_scwrl_1094651366_a.pdb.gz for input Trying /var/tmp/from_scwrl_1094651366_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1094651366_a.pdb or /var/tmp/from_scwrl_1094651366_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1094651366.pdb or /var/tmp/from_scwrl_1094651366_b.pdb or /var/tmp/from_scwrl_1094651366_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 T0306 can't currently be optimized by undertaker # naming current conformation Distill_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1425482214.pdb -s /var/tmp/to_scwrl_1425482214.seq -o /var/tmp/from_scwrl_1425482214.pdb > /var/tmp/scwrl_1425482214.log Error: Couldn't open file /var/tmp/from_scwrl_1425482214.pdb or /var/tmp/from_scwrl_1425482214.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1425482214_b.pdb or decoys//var/tmp/from_scwrl_1425482214_b.pdb.gz for input Trying /var/tmp/from_scwrl_1425482214_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1425482214_b.pdb or /var/tmp/from_scwrl_1425482214_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1425482214_a.pdb or decoys//var/tmp/from_scwrl_1425482214_a.pdb.gz for input Trying /var/tmp/from_scwrl_1425482214_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1425482214_a.pdb or /var/tmp/from_scwrl_1425482214_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1425482214.pdb or /var/tmp/from_scwrl_1425482214_b.pdb or /var/tmp/from_scwrl_1425482214_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 T0306 can't currently be optimized by undertaker # naming current conformation Distill_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2138207489.pdb -s /var/tmp/to_scwrl_2138207489.seq -o /var/tmp/from_scwrl_2138207489.pdb > /var/tmp/scwrl_2138207489.log Error: Couldn't open file /var/tmp/from_scwrl_2138207489.pdb or /var/tmp/from_scwrl_2138207489.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2138207489_b.pdb or decoys//var/tmp/from_scwrl_2138207489_b.pdb.gz for input Trying /var/tmp/from_scwrl_2138207489_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_2138207489_b.pdb or /var/tmp/from_scwrl_2138207489_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2138207489_a.pdb or decoys//var/tmp/from_scwrl_2138207489_a.pdb.gz for input Trying /var/tmp/from_scwrl_2138207489_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_2138207489_a.pdb or /var/tmp/from_scwrl_2138207489_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_2138207489.pdb or /var/tmp/from_scwrl_2138207489_b.pdb or /var/tmp/from_scwrl_2138207489_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 T0306 can't currently be optimized by undertaker # naming current conformation Distill_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_26889723.pdb -s /var/tmp/to_scwrl_26889723.seq -o /var/tmp/from_scwrl_26889723.pdb > /var/tmp/scwrl_26889723.log Error: Couldn't open file /var/tmp/from_scwrl_26889723.pdb or /var/tmp/from_scwrl_26889723.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_26889723_b.pdb or decoys//var/tmp/from_scwrl_26889723_b.pdb.gz for input Trying /var/tmp/from_scwrl_26889723_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_26889723_b.pdb or /var/tmp/from_scwrl_26889723_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_26889723_a.pdb or decoys//var/tmp/from_scwrl_26889723_a.pdb.gz for input Trying /var/tmp/from_scwrl_26889723_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_26889723_a.pdb or /var/tmp/from_scwrl_26889723_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_26889723.pdb or /var/tmp/from_scwrl_26889723_b.pdb or /var/tmp/from_scwrl_26889723_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 T0306 can't currently be optimized by undertaker # naming current conformation Distill_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1834616658.pdb -s /var/tmp/to_scwrl_1834616658.seq -o /var/tmp/from_scwrl_1834616658.pdb > /var/tmp/scwrl_1834616658.log Error: Couldn't open file /var/tmp/from_scwrl_1834616658.pdb or /var/tmp/from_scwrl_1834616658.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1834616658_b.pdb or decoys//var/tmp/from_scwrl_1834616658_b.pdb.gz for input Trying /var/tmp/from_scwrl_1834616658_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1834616658_b.pdb or /var/tmp/from_scwrl_1834616658_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1834616658_a.pdb or decoys//var/tmp/from_scwrl_1834616658_a.pdb.gz for input Trying /var/tmp/from_scwrl_1834616658_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1834616658_a.pdb or /var/tmp/from_scwrl_1834616658_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1834616658.pdb or /var/tmp/from_scwrl_1834616658_b.pdb or /var/tmp/from_scwrl_1834616658_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 74 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_632866092.pdb -s /var/tmp/to_scwrl_632866092.seq -o /var/tmp/from_scwrl_632866092.pdb > /var/tmp/scwrl_632866092.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_632866092.pdb # conformation set from SCWRL output # naming current conformation FAMSD_TS1-scwrl # ReadConformPDB reading from PDB file servers/FAMSD_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FAMSD_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_133375259.pdb -s /var/tmp/to_scwrl_133375259.seq -o /var/tmp/from_scwrl_133375259.pdb > /var/tmp/scwrl_133375259.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_133375259.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 # Found a chain break before 80 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1100822821.pdb -s /var/tmp/to_scwrl_1100822821.seq -o /var/tmp/from_scwrl_1100822821.pdb > /var/tmp/scwrl_1100822821.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1100822821.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 T0306 can't currently be optimized by undertaker # naming current conformation FAMSD_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2144629831.pdb -s /var/tmp/to_scwrl_2144629831.seq -o /var/tmp/from_scwrl_2144629831.pdb > /var/tmp/scwrl_2144629831.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2144629831.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 T0306 can't currently be optimized by undertaker # naming current conformation FAMSD_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1252123954.pdb -s /var/tmp/to_scwrl_1252123954.seq -o /var/tmp/from_scwrl_1252123954.pdb > /var/tmp/scwrl_1252123954.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1252123954.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 94 # copying to AlignedFragments data structure # naming current conformation FAMS_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_639522022.pdb -s /var/tmp/to_scwrl_639522022.seq -o /var/tmp/from_scwrl_639522022.pdb > /var/tmp/scwrl_639522022.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_639522022.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 80 # copying to AlignedFragments data structure # naming current conformation FAMS_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_513970747.pdb -s /var/tmp/to_scwrl_513970747.seq -o /var/tmp/from_scwrl_513970747.pdb > /var/tmp/scwrl_513970747.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_513970747.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation FAMS_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1643675782.pdb -s /var/tmp/to_scwrl_1643675782.seq -o /var/tmp/from_scwrl_1643675782.pdb > /var/tmp/scwrl_1643675782.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1643675782.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 73 # copying to AlignedFragments data structure # naming current conformation FAMS_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2144364725.pdb -s /var/tmp/to_scwrl_2144364725.seq -o /var/tmp/from_scwrl_2144364725.pdb > /var/tmp/scwrl_2144364725.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2144364725.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 90 # copying to AlignedFragments data structure # naming current conformation FAMS_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_868692482.pdb -s /var/tmp/to_scwrl_868692482.seq -o /var/tmp/from_scwrl_868692482.pdb > /var/tmp/scwrl_868692482.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_868692482.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 24 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_790132671.pdb -s /var/tmp/to_scwrl_790132671.seq -o /var/tmp/from_scwrl_790132671.pdb > /var/tmp/scwrl_790132671.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_790132671.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 79 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_20374269.pdb -s /var/tmp/to_scwrl_20374269.seq -o /var/tmp/from_scwrl_20374269.pdb > /var/tmp/scwrl_20374269.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_20374269.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 23 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_877857457.pdb -s /var/tmp/to_scwrl_877857457.seq -o /var/tmp/from_scwrl_877857457.pdb > /var/tmp/scwrl_877857457.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_877857457.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 55 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1003460394.pdb -s /var/tmp/to_scwrl_1003460394.seq -o /var/tmp/from_scwrl_1003460394.pdb > /var/tmp/scwrl_1003460394.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1003460394.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 64 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1086867739.pdb -s /var/tmp/to_scwrl_1086867739.seq -o /var/tmp/from_scwrl_1086867739.pdb > /var/tmp/scwrl_1086867739.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1086867739.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FORTE1_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1488624915.pdb -s /var/tmp/to_scwrl_1488624915.seq -o /var/tmp/from_scwrl_1488624915.pdb > /var/tmp/scwrl_1488624915.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1488624915.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 T0306 can't currently be optimized by undertaker # naming current conformation FORTE1_AL2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1677093298.pdb -s /var/tmp/to_scwrl_1677093298.seq -o /var/tmp/from_scwrl_1677093298.pdb > /var/tmp/scwrl_1677093298.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1677093298.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 T0306 can't currently be optimized by undertaker # naming current conformation FORTE1_AL3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_445893506.pdb -s /var/tmp/to_scwrl_445893506.seq -o /var/tmp/from_scwrl_445893506.pdb > /var/tmp/scwrl_445893506.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_445893506.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 Skipped atom 59, because occupancy 1 <= existing 1.000 in servers/FORTE1_AL4.pdb.gz Skipped atom 128, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL4.pdb.gz Skipped atom 228, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL4.pdb.gz Skipped atom 230, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL4.pdb.gz Skipped atom 232, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL4.pdb.gz Skipped atom 234, because occupancy 1.000 <= existing 1.000 in servers/FORTE1_AL4.pdb.gz # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation FORTE1_AL4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1597502302.pdb -s /var/tmp/to_scwrl_1597502302.seq -o /var/tmp/from_scwrl_1597502302.pdb > /var/tmp/scwrl_1597502302.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1597502302.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation FORTE1_AL5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2106903466.pdb -s /var/tmp/to_scwrl_2106903466.seq -o /var/tmp/from_scwrl_2106903466.pdb > /var/tmp/scwrl_2106903466.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2106903466.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 T0306 can't currently be optimized by undertaker # naming current conformation FORTE2_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_581113569.pdb -s /var/tmp/to_scwrl_581113569.seq -o /var/tmp/from_scwrl_581113569.pdb > /var/tmp/scwrl_581113569.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_581113569.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 T0306 can't currently be optimized by undertaker # naming current conformation FORTE2_AL2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1990635769.pdb -s /var/tmp/to_scwrl_1990635769.seq -o /var/tmp/from_scwrl_1990635769.pdb > /var/tmp/scwrl_1990635769.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1990635769.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 Skipped atom 59, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL3.pdb.gz Skipped atom 128, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL3.pdb.gz Skipped atom 228, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL3.pdb.gz Skipped atom 230, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL3.pdb.gz Skipped atom 232, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL3.pdb.gz Skipped atom 234, because occupancy 1.000 <= existing 1.000 in servers/FORTE2_AL3.pdb.gz # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation FORTE2_AL3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1599866430.pdb -s /var/tmp/to_scwrl_1599866430.seq -o /var/tmp/from_scwrl_1599866430.pdb > /var/tmp/scwrl_1599866430.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1599866430.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation FORTE2_AL4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1757715172.pdb -s /var/tmp/to_scwrl_1757715172.seq -o /var/tmp/from_scwrl_1757715172.pdb > /var/tmp/scwrl_1757715172.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1757715172.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FORTE2_AL5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_104632952.pdb -s /var/tmp/to_scwrl_104632952.seq -o /var/tmp/from_scwrl_104632952.pdb > /var/tmp/scwrl_104632952.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_104632952.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL5-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS1.pdb.gz looking for model 1 # naming current conformation FUGMOD_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2014177892.pdb -s /var/tmp/to_scwrl_2014177892.seq -o /var/tmp/from_scwrl_2014177892.pdb > /var/tmp/scwrl_2014177892.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2014177892.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_704882892.pdb -s /var/tmp/to_scwrl_704882892.seq -o /var/tmp/from_scwrl_704882892.pdb > /var/tmp/scwrl_704882892.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_704882892.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 # Found a chain break before 78 # copying to AlignedFragments data structure # naming current conformation FUGMOD_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1530115167.pdb -s /var/tmp/to_scwrl_1530115167.seq -o /var/tmp/from_scwrl_1530115167.pdb > /var/tmp/scwrl_1530115167.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1530115167.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2004901734.pdb -s /var/tmp/to_scwrl_2004901734.seq -o /var/tmp/from_scwrl_2004901734.pdb > /var/tmp/scwrl_2004901734.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2004901734.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_731772616.pdb -s /var/tmp/to_scwrl_731772616.seq -o /var/tmp/from_scwrl_731772616.pdb > /var/tmp/scwrl_731772616.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_731772616.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FUGUE_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1217248178.pdb -s /var/tmp/to_scwrl_1217248178.seq -o /var/tmp/from_scwrl_1217248178.pdb > /var/tmp/scwrl_1217248178.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1217248178.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGUE_AL2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_490284179.pdb -s /var/tmp/to_scwrl_490284179.seq -o /var/tmp/from_scwrl_490284179.pdb > /var/tmp/scwrl_490284179.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_490284179.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGUE_AL3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_865147875.pdb -s /var/tmp/to_scwrl_865147875.seq -o /var/tmp/from_scwrl_865147875.pdb > /var/tmp/scwrl_865147875.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_865147875.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGUE_AL4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_170587354.pdb -s /var/tmp/to_scwrl_170587354.seq -o /var/tmp/from_scwrl_170587354.pdb > /var/tmp/scwrl_170587354.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_170587354.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 T0306 can't currently be optimized by undertaker # naming current conformation FUGUE_AL5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_487430363.pdb -s /var/tmp/to_scwrl_487430363.seq -o /var/tmp/from_scwrl_487430363.pdb > /var/tmp/scwrl_487430363.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_487430363.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 88 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2117271830.pdb -s /var/tmp/to_scwrl_2117271830.seq -o /var/tmp/from_scwrl_2117271830.pdb > /var/tmp/scwrl_2117271830.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2117271830.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 90 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_810109376.pdb -s /var/tmp/to_scwrl_810109376.seq -o /var/tmp/from_scwrl_810109376.pdb > /var/tmp/scwrl_810109376.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_810109376.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 92 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1001401110.pdb -s /var/tmp/to_scwrl_1001401110.seq -o /var/tmp/from_scwrl_1001401110.pdb > /var/tmp/scwrl_1001401110.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1001401110.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 91 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1613463965.pdb -s /var/tmp/to_scwrl_1613463965.seq -o /var/tmp/from_scwrl_1613463965.pdb > /var/tmp/scwrl_1613463965.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1613463965.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 72 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_806990454.pdb -s /var/tmp/to_scwrl_806990454.seq -o /var/tmp/from_scwrl_806990454.pdb > /var/tmp/scwrl_806990454.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_806990454.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 5 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1870093592.pdb -s /var/tmp/to_scwrl_1870093592.seq -o /var/tmp/from_scwrl_1870093592.pdb > /var/tmp/scwrl_1870093592.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1870093592.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 # naming current conformation GeneSilicoMetaServer_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_256112990.pdb -s /var/tmp/to_scwrl_256112990.seq -o /var/tmp/from_scwrl_256112990.pdb > /var/tmp/scwrl_256112990.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_256112990.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 # naming current conformation GeneSilicoMetaServer_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_827364723.pdb -s /var/tmp/to_scwrl_827364723.seq -o /var/tmp/from_scwrl_827364723.pdb > /var/tmp/scwrl_827364723.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_827364723.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 64 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_600467402.pdb -s /var/tmp/to_scwrl_600467402.seq -o /var/tmp/from_scwrl_600467402.pdb > /var/tmp/scwrl_600467402.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_600467402.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 30 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1259573383.pdb -s /var/tmp/to_scwrl_1259573383.seq -o /var/tmp/from_scwrl_1259573383.pdb > /var/tmp/scwrl_1259573383.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1259573383.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 # naming current conformation HHpred1_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1914232463.pdb -s /var/tmp/to_scwrl_1914232463.seq -o /var/tmp/from_scwrl_1914232463.pdb > /var/tmp/scwrl_1914232463.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1914232463.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 # naming current conformation HHpred2_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2089092317.pdb -s /var/tmp/to_scwrl_2089092317.seq -o /var/tmp/from_scwrl_2089092317.pdb > /var/tmp/scwrl_2089092317.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2089092317.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 # naming current conformation HHpred3_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_789183035.pdb -s /var/tmp/to_scwrl_789183035.seq -o /var/tmp/from_scwrl_789183035.pdb > /var/tmp/scwrl_789183035.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_789183035.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 T0306 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_212642322.pdb -s /var/tmp/to_scwrl_212642322.seq -o /var/tmp/from_scwrl_212642322.pdb > /var/tmp/scwrl_212642322.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_212642322.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 T0306 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1539110972.pdb -s /var/tmp/to_scwrl_1539110972.seq -o /var/tmp/from_scwrl_1539110972.pdb > /var/tmp/scwrl_1539110972.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1539110972.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 T0306 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_748602854.pdb -s /var/tmp/to_scwrl_748602854.seq -o /var/tmp/from_scwrl_748602854.pdb > /var/tmp/scwrl_748602854.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_748602854.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 T0306 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_793755891.pdb -s /var/tmp/to_scwrl_793755891.seq -o /var/tmp/from_scwrl_793755891.pdb > /var/tmp/scwrl_793755891.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_793755891.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 T0306 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1382263095.pdb -s /var/tmp/to_scwrl_1382263095.seq -o /var/tmp/from_scwrl_1382263095.pdb > /var/tmp/scwrl_1382263095.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1382263095.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 T0306 can't currently be optimized by undertaker # naming current conformation LOOPP_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_200985637.pdb -s /var/tmp/to_scwrl_200985637.seq -o /var/tmp/from_scwrl_200985637.pdb > /var/tmp/scwrl_200985637.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_200985637.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 T0306 can't currently be optimized by undertaker # naming current conformation LOOPP_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_403987416.pdb -s /var/tmp/to_scwrl_403987416.seq -o /var/tmp/from_scwrl_403987416.pdb > /var/tmp/scwrl_403987416.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_403987416.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 # Found a chain break before 82 # copying to AlignedFragments data structure # naming current conformation LOOPP_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1486896047.pdb -s /var/tmp/to_scwrl_1486896047.seq -o /var/tmp/from_scwrl_1486896047.pdb > /var/tmp/scwrl_1486896047.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1486896047.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 # Found a chain break before 85 # copying to AlignedFragments data structure # naming current conformation LOOPP_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_67679883.pdb -s /var/tmp/to_scwrl_67679883.seq -o /var/tmp/from_scwrl_67679883.pdb > /var/tmp/scwrl_67679883.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_67679883.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 T0306 can't currently be optimized by undertaker # naming current conformation LOOPP_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1108870308.pdb -s /var/tmp/to_scwrl_1108870308.seq -o /var/tmp/from_scwrl_1108870308.pdb > /var/tmp/scwrl_1108870308.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1108870308.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS5-scwrl # ReadConformPDB reading from PDB file servers/MIG_FROST_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation MIG_FROST_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_869527568.pdb -s /var/tmp/to_scwrl_869527568.seq -o /var/tmp/from_scwrl_869527568.pdb > /var/tmp/scwrl_869527568.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_869527568.pdb # conformation set from SCWRL output # naming current conformation MIG_FROST_AL1-scwrl # ReadConformPDB reading from PDB file servers/MIG_FROST_FLEX_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation MIG_FROST_FLEX_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2072581617.pdb -s /var/tmp/to_scwrl_2072581617.seq -o /var/tmp/from_scwrl_2072581617.pdb > /var/tmp/scwrl_2072581617.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2072581617.pdb # conformation set from SCWRL output # naming current conformation MIG_FROST_FLEX_AL1-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS1.pdb.gz looking for model 1 # Found a chain break before 78 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1840642924.pdb -s /var/tmp/to_scwrl_1840642924.seq -o /var/tmp/from_scwrl_1840642924.pdb > /var/tmp/scwrl_1840642924.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1840642924.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 76 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2086775747.pdb -s /var/tmp/to_scwrl_2086775747.seq -o /var/tmp/from_scwrl_2086775747.pdb > /var/tmp/scwrl_2086775747.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2086775747.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 29 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_415382150.pdb -s /var/tmp/to_scwrl_415382150.seq -o /var/tmp/from_scwrl_415382150.pdb > /var/tmp/scwrl_415382150.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_415382150.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 84 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_558307152.pdb -s /var/tmp/to_scwrl_558307152.seq -o /var/tmp/from_scwrl_558307152.pdb > /var/tmp/scwrl_558307152.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_558307152.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 21 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_109879454.pdb -s /var/tmp/to_scwrl_109879454.seq -o /var/tmp/from_scwrl_109879454.pdb > /var/tmp/scwrl_109879454.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_109879454.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 94 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_902812513.pdb -s /var/tmp/to_scwrl_902812513.seq -o /var/tmp/from_scwrl_902812513.pdb > /var/tmp/scwrl_902812513.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_902812513.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 94 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_528095335.pdb -s /var/tmp/to_scwrl_528095335.seq -o /var/tmp/from_scwrl_528095335.pdb > /var/tmp/scwrl_528095335.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_528095335.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 84 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_919988830.pdb -s /var/tmp/to_scwrl_919988830.seq -o /var/tmp/from_scwrl_919988830.pdb > /var/tmp/scwrl_919988830.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_919988830.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 94 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1904213623.pdb -s /var/tmp/to_scwrl_1904213623.seq -o /var/tmp/from_scwrl_1904213623.pdb > /var/tmp/scwrl_1904213623.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1904213623.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 94 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2141559301.pdb -s /var/tmp/to_scwrl_2141559301.seq -o /var/tmp/from_scwrl_2141559301.pdb > /var/tmp/scwrl_2141559301.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2141559301.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 T0306 can't currently be optimized by undertaker # naming current conformation NN_PUT_lab_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1726979283.pdb -s /var/tmp/to_scwrl_1726979283.seq -o /var/tmp/from_scwrl_1726979283.pdb > /var/tmp/scwrl_1726979283.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1726979283.pdb # conformation set from SCWRL output # naming current conformation NN_PUT_lab_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation POMYSL_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1626823568.pdb -s /var/tmp/to_scwrl_1626823568.seq -o /var/tmp/from_scwrl_1626823568.pdb > /var/tmp/scwrl_1626823568.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1626823568.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS2-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation POMYSL_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_250188644.pdb -s /var/tmp/to_scwrl_250188644.seq -o /var/tmp/from_scwrl_250188644.pdb > /var/tmp/scwrl_250188644.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_250188644.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 86 ; scwrl3 -i /var/tmp/to_scwrl_406860359.pdb -s /var/tmp/to_scwrl_406860359.seq -o /var/tmp/from_scwrl_406860359.pdb > /var/tmp/scwrl_406860359.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_406860359.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 86 ; scwrl3 -i /var/tmp/to_scwrl_79807323.pdb -s /var/tmp/to_scwrl_79807323.seq -o /var/tmp/from_scwrl_79807323.pdb > /var/tmp/scwrl_79807323.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_79807323.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 86 ; scwrl3 -i /var/tmp/to_scwrl_1509762027.pdb -s /var/tmp/to_scwrl_1509762027.seq -o /var/tmp/from_scwrl_1509762027.pdb > /var/tmp/scwrl_1509762027.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1509762027.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 86 ; scwrl3 -i /var/tmp/to_scwrl_173609175.pdb -s /var/tmp/to_scwrl_173609175.seq -o /var/tmp/from_scwrl_173609175.pdb > /var/tmp/scwrl_173609175.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_173609175.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS1.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_21415993.pdb -s /var/tmp/to_scwrl_21415993.seq -o /var/tmp/from_scwrl_21415993.pdb > /var/tmp/scwrl_21415993.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_21415993.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation PROTINFO_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_151461416.pdb -s /var/tmp/to_scwrl_151461416.seq -o /var/tmp/from_scwrl_151461416.pdb > /var/tmp/scwrl_151461416.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_151461416.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation PROTINFO_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_386251497.pdb -s /var/tmp/to_scwrl_386251497.seq -o /var/tmp/from_scwrl_386251497.pdb > /var/tmp/scwrl_386251497.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_386251497.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation PROTINFO_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1560526966.pdb -s /var/tmp/to_scwrl_1560526966.seq -o /var/tmp/from_scwrl_1560526966.pdb > /var/tmp/scwrl_1560526966.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1560526966.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation PROTINFO_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_900064270.pdb -s /var/tmp/to_scwrl_900064270.seq -o /var/tmp/from_scwrl_900064270.pdb > /var/tmp/scwrl_900064270.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_900064270.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 T0306 can't currently be optimized by undertaker # naming current conformation Pcons6_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1180007387.pdb -s /var/tmp/to_scwrl_1180007387.seq -o /var/tmp/from_scwrl_1180007387.pdb > /var/tmp/scwrl_1180007387.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1180007387.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 T0306 can't currently be optimized by undertaker # naming current conformation Pcons6_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_795306415.pdb -s /var/tmp/to_scwrl_795306415.seq -o /var/tmp/from_scwrl_795306415.pdb > /var/tmp/scwrl_795306415.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_795306415.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 T0306 can't currently be optimized by undertaker # naming current conformation Pcons6_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1101049907.pdb -s /var/tmp/to_scwrl_1101049907.seq -o /var/tmp/from_scwrl_1101049907.pdb > /var/tmp/scwrl_1101049907.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1101049907.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation Pcons6_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1583994804.pdb -s /var/tmp/to_scwrl_1583994804.seq -o /var/tmp/from_scwrl_1583994804.pdb > /var/tmp/scwrl_1583994804.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1583994804.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 T0306 can't currently be optimized by undertaker # naming current conformation Pcons6_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_134718815.pdb -s /var/tmp/to_scwrl_134718815.seq -o /var/tmp/from_scwrl_134718815.pdb > /var/tmp/scwrl_134718815.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_134718815.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 T0306 can't currently be optimized by undertaker # naming current conformation Phyre-1_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1168729790.pdb -s /var/tmp/to_scwrl_1168729790.seq -o /var/tmp/from_scwrl_1168729790.pdb > /var/tmp/scwrl_1168729790.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1168729790.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_545381466.pdb -s /var/tmp/to_scwrl_545381466.seq -o /var/tmp/from_scwrl_545381466.pdb > /var/tmp/scwrl_545381466.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_545381466.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1004246384.pdb -s /var/tmp/to_scwrl_1004246384.seq -o /var/tmp/from_scwrl_1004246384.pdb > /var/tmp/scwrl_1004246384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1004246384.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1093827760.pdb -s /var/tmp/to_scwrl_1093827760.seq -o /var/tmp/from_scwrl_1093827760.pdb > /var/tmp/scwrl_1093827760.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1093827760.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_238540743.pdb -s /var/tmp/to_scwrl_238540743.seq -o /var/tmp/from_scwrl_238540743.pdb > /var/tmp/scwrl_238540743.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_238540743.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_943538484.pdb -s /var/tmp/to_scwrl_943538484.seq -o /var/tmp/from_scwrl_943538484.pdb > /var/tmp/scwrl_943538484.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_943538484.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 T0306 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1509209910.pdb -s /var/tmp/to_scwrl_1509209910.seq -o /var/tmp/from_scwrl_1509209910.pdb > /var/tmp/scwrl_1509209910.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1509209910.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 T0306 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_796847895.pdb -s /var/tmp/to_scwrl_796847895.seq -o /var/tmp/from_scwrl_796847895.pdb > /var/tmp/scwrl_796847895.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_796847895.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1053417938.pdb -s /var/tmp/to_scwrl_1053417938.seq -o /var/tmp/from_scwrl_1053417938.pdb > /var/tmp/scwrl_1053417938.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1053417938.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 T0306 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_264538777.pdb -s /var/tmp/to_scwrl_264538777.seq -o /var/tmp/from_scwrl_264538777.pdb > /var/tmp/scwrl_264538777.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_264538777.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 T0306 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1324943230.pdb -s /var/tmp/to_scwrl_1324943230.seq -o /var/tmp/from_scwrl_1324943230.pdb > /var/tmp/scwrl_1324943230.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1324943230.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 50 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1973406767.pdb -s /var/tmp/to_scwrl_1973406767.seq -o /var/tmp/from_scwrl_1973406767.pdb > /var/tmp/scwrl_1973406767.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1973406767.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 70 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_21268753.pdb -s /var/tmp/to_scwrl_21268753.seq -o /var/tmp/from_scwrl_21268753.pdb > /var/tmp/scwrl_21268753.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_21268753.pdb # conformation set from SCWRL output # naming current conformation RAPTOR-ACE_TS2-scwrl # ReadConformPDB reading from PDB file servers/RAPTOR-ACE_TS3.pdb.gz looking for model 1 # naming current conformation RAPTOR-ACE_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1319018884.pdb -s /var/tmp/to_scwrl_1319018884.seq -o /var/tmp/from_scwrl_1319018884.pdb > /var/tmp/scwrl_1319018884.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1319018884.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 9 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1552902403.pdb -s /var/tmp/to_scwrl_1552902403.seq -o /var/tmp/from_scwrl_1552902403.pdb > /var/tmp/scwrl_1552902403.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1552902403.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 43 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1648092321.pdb -s /var/tmp/to_scwrl_1648092321.seq -o /var/tmp/from_scwrl_1648092321.pdb > /var/tmp/scwrl_1648092321.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1648092321.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 31 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1569207528.pdb -s /var/tmp/to_scwrl_1569207528.seq -o /var/tmp/from_scwrl_1569207528.pdb > /var/tmp/scwrl_1569207528.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1569207528.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 # naming current conformation RAPTORESS_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1959762762.pdb -s /var/tmp/to_scwrl_1959762762.seq -o /var/tmp/from_scwrl_1959762762.pdb > /var/tmp/scwrl_1959762762.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1959762762.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 # naming current conformation RAPTORESS_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1727899644.pdb -s /var/tmp/to_scwrl_1727899644.seq -o /var/tmp/from_scwrl_1727899644.pdb > /var/tmp/scwrl_1727899644.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1727899644.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 31 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_931485909.pdb -s /var/tmp/to_scwrl_931485909.seq -o /var/tmp/from_scwrl_931485909.pdb > /var/tmp/scwrl_931485909.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_931485909.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 31 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2133371938.pdb -s /var/tmp/to_scwrl_2133371938.seq -o /var/tmp/from_scwrl_2133371938.pdb > /var/tmp/scwrl_2133371938.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2133371938.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 81 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1749315637.pdb -s /var/tmp/to_scwrl_1749315637.seq -o /var/tmp/from_scwrl_1749315637.pdb > /var/tmp/scwrl_1749315637.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1749315637.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 # naming current conformation RAPTOR_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1082947324.pdb -s /var/tmp/to_scwrl_1082947324.seq -o /var/tmp/from_scwrl_1082947324.pdb > /var/tmp/scwrl_1082947324.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1082947324.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 # naming current conformation RAPTOR_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_372139788.pdb -s /var/tmp/to_scwrl_372139788.seq -o /var/tmp/from_scwrl_372139788.pdb > /var/tmp/scwrl_372139788.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_372139788.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 # naming current conformation RAPTOR_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1162358956.pdb -s /var/tmp/to_scwrl_1162358956.seq -o /var/tmp/from_scwrl_1162358956.pdb > /var/tmp/scwrl_1162358956.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1162358956.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 # naming current conformation RAPTOR_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1983011595.pdb -s /var/tmp/to_scwrl_1983011595.seq -o /var/tmp/from_scwrl_1983011595.pdb > /var/tmp/scwrl_1983011595.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1983011595.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 # naming current conformation ROBETTA_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1552147176.pdb -s /var/tmp/to_scwrl_1552147176.seq -o /var/tmp/from_scwrl_1552147176.pdb > /var/tmp/scwrl_1552147176.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1552147176.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 # naming current conformation ROBETTA_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1957665371.pdb -s /var/tmp/to_scwrl_1957665371.seq -o /var/tmp/from_scwrl_1957665371.pdb > /var/tmp/scwrl_1957665371.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1957665371.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 # naming current conformation ROBETTA_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_936577856.pdb -s /var/tmp/to_scwrl_936577856.seq -o /var/tmp/from_scwrl_936577856.pdb > /var/tmp/scwrl_936577856.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_936577856.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 # naming current conformation ROBETTA_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_988658334.pdb -s /var/tmp/to_scwrl_988658334.seq -o /var/tmp/from_scwrl_988658334.pdb > /var/tmp/scwrl_988658334.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_988658334.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 93 # copying to AlignedFragments data structure # naming current conformation ROBETTA_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2092384187.pdb -s /var/tmp/to_scwrl_2092384187.seq -o /var/tmp/from_scwrl_2092384187.pdb > /var/tmp/scwrl_2092384187.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2092384187.pdb # conformation set from SCWRL output # naming current conformation ROBETTA_TS5-scwrl # ReadConformPDB reading from PDB file servers/ROKKY_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2105307646.pdb -s /var/tmp/to_scwrl_2105307646.seq -o /var/tmp/from_scwrl_2105307646.pdb > /var/tmp/scwrl_2105307646.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2105307646.pdb # conformation set from SCWRL output # naming current conformation ROKKY_TS1-scwrl # ReadConformPDB reading from PDB file servers/ROKKY_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1534039799.pdb -s /var/tmp/to_scwrl_1534039799.seq -o /var/tmp/from_scwrl_1534039799.pdb > /var/tmp/scwrl_1534039799.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1534039799.pdb # conformation set from SCWRL output # naming current conformation ROKKY_TS2-scwrl # ReadConformPDB reading from PDB file servers/ROKKY_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_949146924.pdb -s /var/tmp/to_scwrl_949146924.seq -o /var/tmp/from_scwrl_949146924.pdb > /var/tmp/scwrl_949146924.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_949146924.pdb # conformation set from SCWRL output # naming current conformation ROKKY_TS3-scwrl # ReadConformPDB reading from PDB file servers/ROKKY_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1051651760.pdb -s /var/tmp/to_scwrl_1051651760.seq -o /var/tmp/from_scwrl_1051651760.pdb > /var/tmp/scwrl_1051651760.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1051651760.pdb # conformation set from SCWRL output # naming current conformation ROKKY_TS4-scwrl # ReadConformPDB reading from PDB file servers/ROKKY_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1772580542.pdb -s /var/tmp/to_scwrl_1772580542.seq -o /var/tmp/from_scwrl_1772580542.pdb > /var/tmp/scwrl_1772580542.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1772580542.pdb # conformation set from SCWRL output # naming current conformation ROKKY_TS5-scwrl # ReadConformPDB reading from PDB file servers/SAM-T02_AL1.pdb.gz looking for model 1 Skipped atom 105, because occupancy 1.000 <= existing 1.000 in servers/SAM-T02_AL1.pdb.gz Skipped atom 106, because occupancy 1.000 <= existing 1.000 in servers/SAM-T02_AL1.pdb.gz Skipped atom 107, because occupancy 1.000 <= existing 1.000 in servers/SAM-T02_AL1.pdb.gz Skipped atom 108, because occupancy 1.000 <= existing 1.000 in servers/SAM-T02_AL1.pdb.gz # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1892685407.pdb -s /var/tmp/to_scwrl_1892685407.seq -o /var/tmp/from_scwrl_1892685407.pdb > /var/tmp/scwrl_1892685407.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1892685407.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_413378024.pdb -s /var/tmp/to_scwrl_413378024.seq -o /var/tmp/from_scwrl_413378024.pdb > /var/tmp/scwrl_413378024.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_413378024.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_421944790.pdb -s /var/tmp/to_scwrl_421944790.seq -o /var/tmp/from_scwrl_421944790.pdb > /var/tmp/scwrl_421944790.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_421944790.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_798619698.pdb -s /var/tmp/to_scwrl_798619698.seq -o /var/tmp/from_scwrl_798619698.pdb > /var/tmp/scwrl_798619698.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_798619698.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_677916801.pdb -s /var/tmp/to_scwrl_677916801.seq -o /var/tmp/from_scwrl_677916801.pdb > /var/tmp/scwrl_677916801.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_677916801.pdb # conformation set from SCWRL output # naming current conformation SAM-T02_AL5-scwrl # ReadConformPDB reading from PDB file servers/SAM_T06_server_TS1.pdb.gz looking for model 1 # Found a chain break before 87 # copying to AlignedFragments data structure # naming current conformation SAM_T06_server_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1746888020.pdb -s /var/tmp/to_scwrl_1746888020.seq -o /var/tmp/from_scwrl_1746888020.pdb > /var/tmp/scwrl_1746888020.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1746888020.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_624542818.pdb -s /var/tmp/to_scwrl_624542818.seq -o /var/tmp/from_scwrl_624542818.pdb > /var/tmp/scwrl_624542818.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_624542818.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation SAM_T06_server_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_699185554.pdb -s /var/tmp/to_scwrl_699185554.seq -o /var/tmp/from_scwrl_699185554.pdb > /var/tmp/scwrl_699185554.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_699185554.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_918423258.pdb -s /var/tmp/to_scwrl_918423258.seq -o /var/tmp/from_scwrl_918423258.pdb > /var/tmp/scwrl_918423258.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_918423258.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 T0306 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_29961574.pdb -s /var/tmp/to_scwrl_29961574.seq -o /var/tmp/from_scwrl_29961574.pdb > /var/tmp/scwrl_29961574.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_29961574.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 26 # copying to AlignedFragments data structure # naming current conformation SP3_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_199794228.pdb -s /var/tmp/to_scwrl_199794228.seq -o /var/tmp/from_scwrl_199794228.pdb > /var/tmp/scwrl_199794228.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_199794228.pdb # conformation set from SCWRL output # naming current conformation SP3_TS1-scwrl # ReadConformPDB reading from PDB file servers/SP3_TS2.pdb.gz looking for model 1 # naming current conformation SP3_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_340147139.pdb -s /var/tmp/to_scwrl_340147139.seq -o /var/tmp/from_scwrl_340147139.pdb > /var/tmp/scwrl_340147139.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_340147139.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 50 # copying to AlignedFragments data structure # naming current conformation SP3_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1989724336.pdb -s /var/tmp/to_scwrl_1989724336.seq -o /var/tmp/from_scwrl_1989724336.pdb > /var/tmp/scwrl_1989724336.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1989724336.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 22 # copying to AlignedFragments data structure # naming current conformation SP3_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1927693872.pdb -s /var/tmp/to_scwrl_1927693872.seq -o /var/tmp/from_scwrl_1927693872.pdb > /var/tmp/scwrl_1927693872.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1927693872.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 70 # copying to AlignedFragments data structure # naming current conformation SP3_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1271633048.pdb -s /var/tmp/to_scwrl_1271633048.seq -o /var/tmp/from_scwrl_1271633048.pdb > /var/tmp/scwrl_1271633048.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1271633048.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 # naming current conformation SP4_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1975612627.pdb -s /var/tmp/to_scwrl_1975612627.seq -o /var/tmp/from_scwrl_1975612627.pdb > /var/tmp/scwrl_1975612627.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1975612627.pdb # conformation set from SCWRL output # 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 81 # copying to AlignedFragments data structure # naming current conformation SP4_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1529525862.pdb -s /var/tmp/to_scwrl_1529525862.seq -o /var/tmp/from_scwrl_1529525862.pdb > /var/tmp/scwrl_1529525862.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1529525862.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 # naming current conformation SP4_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_207096726.pdb -s /var/tmp/to_scwrl_207096726.seq -o /var/tmp/from_scwrl_207096726.pdb > /var/tmp/scwrl_207096726.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_207096726.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 21 # copying to AlignedFragments data structure # naming current conformation SP4_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_200268769.pdb -s /var/tmp/to_scwrl_200268769.seq -o /var/tmp/from_scwrl_200268769.pdb > /var/tmp/scwrl_200268769.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_200268769.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 77 # copying to AlignedFragments data structure # naming current conformation SP4_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_544401173.pdb -s /var/tmp/to_scwrl_544401173.seq -o /var/tmp/from_scwrl_544401173.pdb > /var/tmp/scwrl_544401173.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_544401173.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 24 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_42624674.pdb -s /var/tmp/to_scwrl_42624674.seq -o /var/tmp/from_scwrl_42624674.pdb > /var/tmp/scwrl_42624674.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_42624674.pdb # conformation set from SCWRL output # 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 91 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1752415945.pdb -s /var/tmp/to_scwrl_1752415945.seq -o /var/tmp/from_scwrl_1752415945.pdb > /var/tmp/scwrl_1752415945.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1752415945.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 # naming current conformation SPARKS2_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_354582897.pdb -s /var/tmp/to_scwrl_354582897.seq -o /var/tmp/from_scwrl_354582897.pdb > /var/tmp/scwrl_354582897.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_354582897.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 88 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_979202530.pdb -s /var/tmp/to_scwrl_979202530.seq -o /var/tmp/from_scwrl_979202530.pdb > /var/tmp/scwrl_979202530.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_979202530.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 50 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_593590632.pdb -s /var/tmp/to_scwrl_593590632.seq -o /var/tmp/from_scwrl_593590632.pdb > /var/tmp/scwrl_593590632.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_593590632.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_299483437.pdb -s /var/tmp/to_scwrl_299483437.seq -o /var/tmp/from_scwrl_299483437.pdb > /var/tmp/scwrl_299483437.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_299483437.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_937026529.pdb -s /var/tmp/to_scwrl_937026529.seq -o /var/tmp/from_scwrl_937026529.pdb > /var/tmp/scwrl_937026529.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_937026529.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2127630431.pdb -s /var/tmp/to_scwrl_2127630431.seq -o /var/tmp/from_scwrl_2127630431.pdb > /var/tmp/scwrl_2127630431.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2127630431.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1248630360.pdb -s /var/tmp/to_scwrl_1248630360.seq -o /var/tmp/from_scwrl_1248630360.pdb > /var/tmp/scwrl_1248630360.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1248630360.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS4-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_bnmx_TS5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1988678289.pdb -s /var/tmp/to_scwrl_1988678289.seq -o /var/tmp/from_scwrl_1988678289.pdb > /var/tmp/scwrl_1988678289.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1988678289.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_bnmx_TS5-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_expm_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_expm_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1752727326.pdb -s /var/tmp/to_scwrl_1752727326.seq -o /var/tmp/from_scwrl_1752727326.pdb > /var/tmp/scwrl_1752727326.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1752727326.pdb # conformation set from SCWRL output # 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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_993832121.pdb -s /var/tmp/to_scwrl_993832121.seq -o /var/tmp/from_scwrl_993832121.pdb > /var/tmp/scwrl_993832121.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_993832121.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_254572666.pdb -s /var/tmp/to_scwrl_254572666.seq -o /var/tmp/from_scwrl_254572666.pdb > /var/tmp/scwrl_254572666.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_254572666.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_27188469.pdb -s /var/tmp/to_scwrl_27188469.seq -o /var/tmp/from_scwrl_27188469.pdb > /var/tmp/scwrl_27188469.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_27188469.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 T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1792451818.pdb -s /var/tmp/to_scwrl_1792451818.seq -o /var/tmp/from_scwrl_1792451818.pdb > /var/tmp/scwrl_1792451818.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1792451818.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL4-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL5.pdb.gz looking for model 1 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_932489467.pdb -s /var/tmp/to_scwrl_932489467.seq -o /var/tmp/from_scwrl_932489467.pdb > /var/tmp/scwrl_932489467.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_932489467.pdb # conformation set from SCWRL output # naming current conformation UNI-EID_sfst_AL5-scwrl # ReadConformPDB reading from PDB file servers/Zhang-Server_TS1.pdb.gz looking for model 1 # Found a chain break before 92 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1774076490.pdb -s /var/tmp/to_scwrl_1774076490.seq -o /var/tmp/from_scwrl_1774076490.pdb > /var/tmp/scwrl_1774076490.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1774076490.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 92 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_269510989.pdb -s /var/tmp/to_scwrl_269510989.seq -o /var/tmp/from_scwrl_269510989.pdb > /var/tmp/scwrl_269510989.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_269510989.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 93 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1631675020.pdb -s /var/tmp/to_scwrl_1631675020.seq -o /var/tmp/from_scwrl_1631675020.pdb > /var/tmp/scwrl_1631675020.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1631675020.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 91 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_545016101.pdb -s /var/tmp/to_scwrl_545016101.seq -o /var/tmp/from_scwrl_545016101.pdb > /var/tmp/scwrl_545016101.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_545016101.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 87 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_299472563.pdb -s /var/tmp/to_scwrl_299472563.seq -o /var/tmp/from_scwrl_299472563.pdb > /var/tmp/scwrl_299472563.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_299472563.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 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation beautshot_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1831469248.pdb -s /var/tmp/to_scwrl_1831469248.seq -o /var/tmp/from_scwrl_1831469248.pdb > /var/tmp/scwrl_1831469248.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1831469248.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 T0306 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation beautshotbase_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_885163241.pdb -s /var/tmp/to_scwrl_885163241.seq -o /var/tmp/from_scwrl_885163241.pdb > /var/tmp/scwrl_885163241.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_885163241.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 T0306 can't currently be optimized by undertaker # naming current conformation forecast-s_AL1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_141713253.pdb -s /var/tmp/to_scwrl_141713253.seq -o /var/tmp/from_scwrl_141713253.pdb > /var/tmp/scwrl_141713253.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_141713253.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 T0306 can't currently be optimized by undertaker # naming current conformation forecast-s_AL2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1611679473.pdb -s /var/tmp/to_scwrl_1611679473.seq -o /var/tmp/from_scwrl_1611679473.pdb > /var/tmp/scwrl_1611679473.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1611679473.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 T0306 can't currently be optimized by undertaker # naming current conformation forecast-s_AL3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_9312642.pdb -s /var/tmp/to_scwrl_9312642.seq -o /var/tmp/from_scwrl_9312642.pdb > /var/tmp/scwrl_9312642.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_9312642.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 T0306 can't currently be optimized by undertaker # naming current conformation forecast-s_AL4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2117325880.pdb -s /var/tmp/to_scwrl_2117325880.seq -o /var/tmp/from_scwrl_2117325880.pdb > /var/tmp/scwrl_2117325880.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2117325880.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 T0306 can't currently be optimized by undertaker # naming current conformation forecast-s_AL5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_993721689.pdb -s /var/tmp/to_scwrl_993721689.seq -o /var/tmp/from_scwrl_993721689.pdb > /var/tmp/scwrl_993721689.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_993721689.pdb # conformation set from SCWRL output # naming current conformation forecast-s_AL5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.2_TS1.pdb.gz looking for model 1 # naming current conformation karypis.srv.2_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_216409368.pdb -s /var/tmp/to_scwrl_216409368.seq -o /var/tmp/from_scwrl_216409368.pdb > /var/tmp/scwrl_216409368.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_216409368.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 28 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_170111002.pdb -s /var/tmp/to_scwrl_170111002.seq -o /var/tmp/from_scwrl_170111002.pdb > /var/tmp/scwrl_170111002.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_170111002.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 43 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1538122861.pdb -s /var/tmp/to_scwrl_1538122861.seq -o /var/tmp/from_scwrl_1538122861.pdb > /var/tmp/scwrl_1538122861.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1538122861.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 5 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_259034043.pdb -s /var/tmp/to_scwrl_259034043.seq -o /var/tmp/from_scwrl_259034043.pdb > /var/tmp/scwrl_259034043.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_259034043.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 32 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1922526947.pdb -s /var/tmp/to_scwrl_1922526947.seq -o /var/tmp/from_scwrl_1922526947.pdb > /var/tmp/scwrl_1922526947.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1922526947.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 # Found a chain break before 94 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1892705759.pdb -s /var/tmp/to_scwrl_1892705759.seq -o /var/tmp/from_scwrl_1892705759.pdb > /var/tmp/scwrl_1892705759.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1892705759.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 # Found a chain break before 93 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1238236572.pdb -s /var/tmp/to_scwrl_1238236572.seq -o /var/tmp/from_scwrl_1238236572.pdb > /var/tmp/scwrl_1238236572.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1238236572.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 94 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_368633932.pdb -s /var/tmp/to_scwrl_368633932.seq -o /var/tmp/from_scwrl_368633932.pdb > /var/tmp/scwrl_368633932.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_368633932.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 # Found a chain break before 92 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_44705549.pdb -s /var/tmp/to_scwrl_44705549.seq -o /var/tmp/from_scwrl_44705549.pdb > /var/tmp/scwrl_44705549.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_44705549.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 # Found a chain break before 92 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_27779455.pdb -s /var/tmp/to_scwrl_27779455.seq -o /var/tmp/from_scwrl_27779455.pdb > /var/tmp/scwrl_27779455.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_27779455.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 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation karypis.srv_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_348780716.pdb -s /var/tmp/to_scwrl_348780716.seq -o /var/tmp/from_scwrl_348780716.pdb > /var/tmp/scwrl_348780716.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_348780716.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 T0306 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1293335910.pdb -s /var/tmp/to_scwrl_1293335910.seq -o /var/tmp/from_scwrl_1293335910.pdb > /var/tmp/scwrl_1293335910.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1293335910.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 T0306 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2016457744.pdb -s /var/tmp/to_scwrl_2016457744.seq -o /var/tmp/from_scwrl_2016457744.pdb > /var/tmp/scwrl_2016457744.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2016457744.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 T0306 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2101508042.pdb -s /var/tmp/to_scwrl_2101508042.seq -o /var/tmp/from_scwrl_2101508042.pdb > /var/tmp/scwrl_2101508042.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2101508042.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 T0306 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_139684384.pdb -s /var/tmp/to_scwrl_139684384.seq -o /var/tmp/from_scwrl_139684384.pdb > /var/tmp/scwrl_139684384.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_139684384.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation keasar-server_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_123546763.pdb -s /var/tmp/to_scwrl_123546763.seq -o /var/tmp/from_scwrl_123546763.pdb > /var/tmp/scwrl_123546763.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_123546763.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation keasar-server_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_2128696512.pdb -s /var/tmp/to_scwrl_2128696512.seq -o /var/tmp/from_scwrl_2128696512.pdb > /var/tmp/scwrl_2128696512.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2128696512.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation keasar-server_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1932136203.pdb -s /var/tmp/to_scwrl_1932136203.seq -o /var/tmp/from_scwrl_1932136203.pdb > /var/tmp/scwrl_1932136203.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1932136203.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation keasar-server_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1056036230.pdb -s /var/tmp/to_scwrl_1056036230.seq -o /var/tmp/from_scwrl_1056036230.pdb > /var/tmp/scwrl_1056036230.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1056036230.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 # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation keasar-server_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1755289355.pdb -s /var/tmp/to_scwrl_1755289355.seq -o /var/tmp/from_scwrl_1755289355.pdb > /var/tmp/scwrl_1755289355.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1755289355.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 T0306 can't currently be optimized by undertaker # naming current conformation mGen-3D_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_54163545.pdb -s /var/tmp/to_scwrl_54163545.seq -o /var/tmp/from_scwrl_54163545.pdb > /var/tmp/scwrl_54163545.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_54163545.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 T0306 can't currently be optimized by undertaker # naming current conformation nFOLD_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_540227603.pdb -s /var/tmp/to_scwrl_540227603.seq -o /var/tmp/from_scwrl_540227603.pdb > /var/tmp/scwrl_540227603.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_540227603.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: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation nFOLD_TS2 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_152821809.pdb -s /var/tmp/to_scwrl_152821809.seq -o /var/tmp/from_scwrl_152821809.pdb > /var/tmp/scwrl_152821809.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_152821809.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 T0306 can't currently be optimized by undertaker # naming current conformation nFOLD_TS3 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_353636109.pdb -s /var/tmp/to_scwrl_353636109.seq -o /var/tmp/from_scwrl_353636109.pdb > /var/tmp/scwrl_353636109.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_353636109.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: atom 1 has residue number 1 < previous residue 95 in servers/nFOLD_TS4.pdb.gz # WARNING: incomplete conformation T0306 can't currently be optimized by undertaker # naming current conformation nFOLD_TS4 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_224213204.pdb -s /var/tmp/to_scwrl_224213204.seq -o /var/tmp/from_scwrl_224213204.pdb > /var/tmp/scwrl_224213204.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_224213204.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 T0306 can't currently be optimized by undertaker # naming current conformation nFOLD_TS5 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1037985050.pdb -s /var/tmp/to_scwrl_1037985050.seq -o /var/tmp/from_scwrl_1037985050.pdb > /var/tmp/scwrl_1037985050.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1037985050.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 T0306 can't currently be optimized by undertaker # naming current conformation panther2_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_495349362.pdb -s /var/tmp/to_scwrl_495349362.seq -o /var/tmp/from_scwrl_495349362.pdb > /var/tmp/scwrl_495349362.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_495349362.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 T0306 can't currently be optimized by undertaker # naming current conformation shub_TS1 # request to SCWRL produces command: ulimit -t 86 ; scwrl3 -i /var/tmp/to_scwrl_1835892677.pdb -s /var/tmp/to_scwrl_1835892677.seq -o /var/tmp/from_scwrl_1835892677.pdb > /var/tmp/scwrl_1835892677.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1835892677.pdb # conformation set from SCWRL output # naming current conformation shub_TS1-scwrl # command:CPU_time= 35.840 sec, elapsed time= 97.794 sec. # command:# Prefix for output files set to decoys/ # command:# Will now start reporting costs to decoys/evaluate.anglevector.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 114.970 real_cost = 333.581 shub_TS1 costs 114.934 real_cost = 334.210 panther2_TS1-scwrl costs 113.875 real_cost = 409.937 panther2_TS1 costs 113.809 real_cost = 407.384 nFOLD_TS5-scwrl costs 111.225 real_cost = 416.559 nFOLD_TS5 costs 111.186 real_cost = 439.868 nFOLD_TS4-scwrl costs 132.318 real_cost = 401.940 nFOLD_TS4 costs 132.185 real_cost = 406.728 nFOLD_TS3-scwrl costs 103.089 real_cost = 417.383 nFOLD_TS3 costs 103.128 real_cost = 438.866 nFOLD_TS2-scwrl costs 124.093 real_cost = 422.002 nFOLD_TS2 costs 123.964 real_cost = 450.551 nFOLD_TS1-scwrl costs 97.776 real_cost = 313.635 nFOLD_TS1 costs 97.815 real_cost = 341.823 mGen-3D_TS1-scwrl costs 127.338 real_cost = 320.045 mGen-3D_TS1 costs 127.355 real_cost = 345.404 keasar-server_TS5-scwrl costs 110.959 real_cost = 404.521 keasar-server_TS5 costs 110.967 real_cost = 402.216 keasar-server_TS4-scwrl costs 128.274 real_cost = 420.905 keasar-server_TS4 costs 128.260 real_cost = 422.069 keasar-server_TS3-scwrl costs 126.403 real_cost = 420.690 keasar-server_TS3 costs 126.389 real_cost = 420.967 keasar-server_TS2-scwrl costs 118.596 real_cost = 425.770 keasar-server_TS2 costs 118.581 real_cost = 426.990 keasar-server_TS1-scwrl costs 111.033 real_cost = 442.505 keasar-server_TS1 costs 111.019 real_cost = 447.626 karypis.srv_TS5-scwrl costs 79.840 real_cost = 314.036 karypis.srv_TS5 costs 79.826 real_cost = 314.551 karypis.srv_TS4-scwrl costs 88.543 real_cost = 324.129 karypis.srv_TS4 costs 88.547 real_cost = 326.137 karypis.srv_TS3-scwrl costs 96.906 real_cost = 329.616 karypis.srv_TS3 costs 96.910 real_cost = 327.036 karypis.srv_TS2-scwrl costs 96.324 real_cost = 329.412 karypis.srv_TS2 costs 96.425 real_cost = 330.380 karypis.srv_TS1-scwrl costs 99.507 real_cost = 328.433 karypis.srv_TS1 costs 99.507 real_cost = 328.433 karypis.srv.4_TS5-scwrl costs 147.746 real_cost = 306.587 karypis.srv.4_TS5 costs 147.746 real_cost = 306.587 karypis.srv.4_TS4-scwrl costs 137.459 real_cost = 300.339 karypis.srv.4_TS4 costs 137.459 real_cost = 300.342 karypis.srv.4_TS3-scwrl costs 138.381 real_cost = 311.207 karypis.srv.4_TS3 costs 138.381 real_cost = 311.207 karypis.srv.4_TS2-scwrl costs 125.502 real_cost = 258.266 karypis.srv.4_TS2 costs 125.502 real_cost = 258.266 karypis.srv.4_TS1-scwrl costs 120.403 real_cost = 299.375 karypis.srv.4_TS1 costs 120.403 real_cost = 299.375 karypis.srv.2_TS5-scwrl costs 93.256 real_cost = 274.143 karypis.srv.2_TS5 costs 93.256 real_cost = 274.143 karypis.srv.2_TS4-scwrl costs 89.271 real_cost = 302.316 karypis.srv.2_TS4 costs 89.271 real_cost = 302.316 karypis.srv.2_TS3-scwrl costs 83.323 real_cost = 328.807 karypis.srv.2_TS3 costs 83.323 real_cost = 328.807 karypis.srv.2_TS2-scwrl costs 84.847 real_cost = 296.235 karypis.srv.2_TS2 costs 84.847 real_cost = 296.235 karypis.srv.2_TS1-scwrl costs 64.796 real_cost = 329.019 karypis.srv.2_TS1 costs 64.796 real_cost = 329.019 forecast-s_AL5-scwrl costs 105.197 real_cost = 385.824 forecast-s_AL5 costs 105.221 real_cost = 426.323 forecast-s_AL4-scwrl costs 109.688 real_cost = 330.676 forecast-s_AL4 costs 109.727 real_cost = 385.386 forecast-s_AL3-scwrl costs 115.991 real_cost = 308.938 forecast-s_AL3 costs 116.000 real_cost = 351.130 forecast-s_AL2-scwrl costs 107.383 real_cost = 318.744 forecast-s_AL2 costs 107.516 real_cost = 359.465 forecast-s_AL1-scwrl costs 135.192 real_cost = 344.088 forecast-s_AL1 costs 135.288 real_cost = 371.271 beautshotbase_TS1-scwrl costs 93.649 real_cost = 299.638 beautshotbase_TS1 costs 93.649 real_cost = 299.215 beautshot_TS1-scwrl costs 94.945 real_cost = 293.329 beautshot_TS1 costs 94.945 real_cost = 292.916 Zhang-Server_TS5-scwrl costs 159.687 real_cost = 296.058 Zhang-Server_TS5 costs 159.687 real_cost = 307.060 Zhang-Server_TS4-scwrl costs 88.507 real_cost = 245.857 Zhang-Server_TS4 costs 88.507 real_cost = 242.527 Zhang-Server_TS3-scwrl costs 126.438 real_cost = 219.917 Zhang-Server_TS3 costs 126.438 real_cost = 227.986 Zhang-Server_TS2-scwrl costs 104.064 real_cost = 250.365 Zhang-Server_TS2 costs 104.064 real_cost = 258.075 Zhang-Server_TS1-scwrl costs 117.610 real_cost = 317.669 Zhang-Server_TS1 costs 117.610 real_cost = 317.772 UNI-EID_sfst_AL5-scwrl costs 132.751 real_cost = 381.170 UNI-EID_sfst_AL5 costs 132.900 real_cost = 393.143 UNI-EID_sfst_AL4-scwrl costs 125.210 real_cost = 388.751 UNI-EID_sfst_AL4 costs 125.189 real_cost = 393.733 UNI-EID_sfst_AL3-scwrl costs 115.168 real_cost = 392.510 UNI-EID_sfst_AL3 costs 115.058 real_cost = 394.127 UNI-EID_sfst_AL2-scwrl costs 111.390 real_cost = 410.091 UNI-EID_sfst_AL2 costs 111.415 real_cost = 412.947 UNI-EID_sfst_AL1-scwrl costs 111.975 real_cost = 401.924 UNI-EID_sfst_AL1 costs 112.053 real_cost = 404.936 UNI-EID_expm_TS1-scwrl costs 137.232 real_cost = 297.434 UNI-EID_expm_TS1 costs 136.828 real_cost = 322.711 UNI-EID_bnmx_TS5-scwrl costs 105.127 real_cost = 292.396 UNI-EID_bnmx_TS5 costs 105.129 real_cost = 324.200 UNI-EID_bnmx_TS4-scwrl costs 108.635 real_cost = 300.859 UNI-EID_bnmx_TS4 costs 108.637 real_cost = 331.103 UNI-EID_bnmx_TS3-scwrl costs 98.648 real_cost = 312.605 UNI-EID_bnmx_TS3 costs 98.467 real_cost = 337.695 UNI-EID_bnmx_TS2-scwrl costs 103.721 real_cost = 284.556 UNI-EID_bnmx_TS2 costs 103.539 real_cost = 318.474 UNI-EID_bnmx_TS1-scwrl costs 119.835 real_cost = 309.231 UNI-EID_bnmx_TS1 costs 119.862 real_cost = 334.886 SPARKS2_TS5-scwrl costs 87.209 real_cost = 295.352 SPARKS2_TS5 costs 87.209 real_cost = 295.763 SPARKS2_TS4-scwrl costs 86.524 real_cost = 316.755 SPARKS2_TS4 costs 86.524 real_cost = 320.291 SPARKS2_TS3-scwrl costs 106.771 real_cost = 297.924 SPARKS2_TS3 costs 106.771 real_cost = 294.606 SPARKS2_TS2-scwrl costs 104.146 real_cost = 303.706 SPARKS2_TS2 costs 104.146 real_cost = 304.681 SPARKS2_TS1-scwrl costs 100.151 real_cost = 321.719 SPARKS2_TS1 costs 100.151 real_cost = 321.680 SP4_TS5-scwrl costs 95.570 real_cost = 311.710 SP4_TS5 costs 95.570 real_cost = 311.805 SP4_TS4-scwrl costs 82.017 real_cost = 278.131 SP4_TS4 costs 82.017 real_cost = 281.768 SP4_TS3-scwrl costs 93.837 real_cost = 318.319 SP4_TS3 costs 93.837 real_cost = 318.458 SP4_TS2-scwrl costs 75.566 real_cost = 308.859 SP4_TS2 costs 75.566 real_cost = 311.631 SP4_TS1-scwrl costs 81.235 real_cost = 315.032 SP4_TS1 costs 81.235 real_cost = 319.217 SP3_TS5-scwrl costs 75.073 real_cost = 320.764 SP3_TS5 costs 75.073 real_cost = 320.596 SP3_TS4-scwrl costs 92.364 real_cost = 331.814 SP3_TS4 costs 92.364 real_cost = 331.911 SP3_TS3-scwrl costs 87.209 real_cost = 295.352 SP3_TS3 costs 87.209 real_cost = 295.763 SP3_TS2-scwrl costs 82.151 real_cost = 295.201 SP3_TS2 costs 82.151 real_cost = 295.508 SP3_TS1-scwrl costs 80.968 real_cost = 316.990 SP3_TS1 costs 80.968 real_cost = 320.110 SAM_T06_server_TS5-scwrl costs 119.640 real_cost = 398.921 SAM_T06_server_TS5 costs 119.928 real_cost = 383.621 SAM_T06_server_TS4-scwrl costs 110.987 real_cost = 342.311 SAM_T06_server_TS4 costs 111.000 real_cost = 335.576 SAM_T06_server_TS3-scwrl costs 125.933 real_cost = 334.887 SAM_T06_server_TS3 costs 125.933 real_cost = 335.615 SAM_T06_server_TS2-scwrl costs 100.090 real_cost = 310.556 SAM_T06_server_TS2 costs 100.163 real_cost = 309.779 SAM_T06_server_TS1-scwrl costs 135.903 real_cost = 293.407 SAM_T06_server_TS1 costs 135.903 real_cost = 293.947 SAM-T02_AL5-scwrl costs 135.926 real_cost = 348.474 SAM-T02_AL5 costs 135.891 real_cost = 402.375 SAM-T02_AL4-scwrl costs 136.562 real_cost = 346.283 SAM-T02_AL4 costs 136.667 real_cost = 389.353 SAM-T02_AL3-scwrl costs 101.611 real_cost = 329.361 SAM-T02_AL3 costs 101.616 real_cost = 349.585 SAM-T02_AL2-scwrl costs 111.133 real_cost = 349.894 SAM-T02_AL2 costs 111.177 real_cost = 348.184 SAM-T02_AL1-scwrl costs 122.967 real_cost = 343.000 SAM-T02_AL1 costs 123.187 real_cost = 389.975 ROKKY_TS5-scwrl costs 103.884 real_cost = 313.553 ROKKY_TS5 costs 103.884 real_cost = 375.012 ROKKY_TS4-scwrl costs 103.870 real_cost = 322.090 ROKKY_TS4 costs 103.870 real_cost = 380.596 ROKKY_TS3-scwrl costs 105.862 real_cost = 307.918 ROKKY_TS3 costs 105.862 real_cost = 363.970 ROKKY_TS2-scwrl costs 96.741 real_cost = 276.929 ROKKY_TS2 costs 96.741 real_cost = 340.781 ROKKY_TS1-scwrl costs 103.235 real_cost = 295.242 ROKKY_TS1 costs 103.235 real_cost = 354.408 ROBETTA_TS5-scwrl costs 50.624 real_cost = 270.175 ROBETTA_TS5 costs 50.624 real_cost = 271.493 ROBETTA_TS4-scwrl costs 46.146 real_cost = 212.299 ROBETTA_TS4 costs 46.146 real_cost = 227.126 ROBETTA_TS3-scwrl costs 61.576 real_cost = 270.888 ROBETTA_TS3 costs 61.576 real_cost = 275.396 ROBETTA_TS2-scwrl costs 60.119 real_cost = 233.812 ROBETTA_TS2 costs 60.119 real_cost = 236.876 ROBETTA_TS1-scwrl costs 53.356 real_cost = 280.525 ROBETTA_TS1 costs 53.356 real_cost = 282.104 RAPTOR_TS5-scwrl costs 86.509 real_cost = 195.219 RAPTOR_TS5 costs 86.509 real_cost = 198.705 RAPTOR_TS4-scwrl costs 78.524 real_cost = 267.908 RAPTOR_TS4 costs 78.524 real_cost = 267.500 RAPTOR_TS3-scwrl costs 75.567 real_cost = 318.930 RAPTOR_TS3 costs 75.567 real_cost = 319.110 RAPTOR_TS2-scwrl costs 97.776 real_cost = 186.915 RAPTOR_TS2 costs 97.776 real_cost = 192.451 RAPTOR_TS1-scwrl costs 80.599 real_cost = 333.723 RAPTOR_TS1 costs 80.599 real_cost = 332.176 RAPTORESS_TS5-scwrl costs 90.553 real_cost = 166.398 RAPTORESS_TS5 costs 90.553 real_cost = 172.813 RAPTORESS_TS4-scwrl costs 91.953 real_cost = 260.714 RAPTORESS_TS4 costs 91.953 real_cost = 260.388 RAPTORESS_TS3-scwrl costs 86.854 real_cost = 317.681 RAPTORESS_TS3 costs 86.854 real_cost = 317.598 RAPTORESS_TS2-scwrl costs 98.119 real_cost = 194.709 RAPTORESS_TS2 costs 98.119 real_cost = 201.978 RAPTORESS_TS1-scwrl costs 85.051 real_cost = 330.557 RAPTORESS_TS1 costs 85.051 real_cost = 331.389 RAPTOR-ACE_TS5-scwrl costs 99.341 real_cost = 304.054 RAPTOR-ACE_TS5 costs 99.341 real_cost = 308.797 RAPTOR-ACE_TS4-scwrl costs 93.961 real_cost = 331.422 RAPTOR-ACE_TS4 costs 93.961 real_cost = 331.481 RAPTOR-ACE_TS3-scwrl costs 96.641 real_cost = 323.790 RAPTOR-ACE_TS3 costs 96.641 real_cost = 326.179 RAPTOR-ACE_TS2-scwrl costs 75.073 real_cost = 320.764 RAPTOR-ACE_TS2 costs 75.073 real_cost = 320.596 RAPTOR-ACE_TS1-scwrl costs 87.209 real_cost = 295.352 RAPTOR-ACE_TS1 costs 87.209 real_cost = 295.763 Pmodeller6_TS5-scwrl costs 100.072 real_cost = 346.128 Pmodeller6_TS5 costs 100.007 real_cost = 343.082 Pmodeller6_TS4-scwrl costs 100.072 real_cost = 346.128 Pmodeller6_TS4 costs 100.007 real_cost = 343.082 Pmodeller6_TS3-scwrl costs 97.627 real_cost = 350.251 Pmodeller6_TS3 costs 97.562 real_cost = 347.449 Pmodeller6_TS2-scwrl costs 97.627 real_cost = 350.251 Pmodeller6_TS2 costs 97.562 real_cost = 347.449 Pmodeller6_TS1-scwrl costs 101.001 real_cost = 230.099 Pmodeller6_TS1 costs 100.892 real_cost = 217.043 Phyre-2_TS5-scwrl costs 134.714 real_cost = 318.052 Phyre-2_TS5 costs 134.714 real_cost = 315.854 Phyre-2_TS4-scwrl costs 122.810 real_cost = 339.272 Phyre-2_TS4 costs 122.810 real_cost = 337.111 Phyre-2_TS3-scwrl costs 122.048 real_cost = 350.289 Phyre-2_TS3 costs 122.048 real_cost = 350.458 Phyre-2_TS2-scwrl costs 137.835 real_cost = 323.632 Phyre-2_TS2 costs 137.835 real_cost = 323.552 Phyre-2_TS1-scwrl costs 141.372 real_cost = 323.497 Phyre-2_TS1 costs 141.372 real_cost = 323.451 Phyre-1_TS1-scwrl costs 131.637 real_cost = 382.089 Phyre-1_TS1 costs 131.590 real_cost = 378.189 Pcons6_TS5-scwrl costs 103.410 real_cost = 315.500 Pcons6_TS5 costs 103.372 real_cost = 311.914 Pcons6_TS4-scwrl costs 103.410 real_cost = 315.500 Pcons6_TS4 costs 103.372 real_cost = 311.914 Pcons6_TS3-scwrl costs 104.580 real_cost = 315.360 Pcons6_TS3 costs 104.517 real_cost = 313.108 Pcons6_TS2-scwrl costs 108.038 real_cost = 320.112 Pcons6_TS2 costs 108.047 real_cost = 317.347 Pcons6_TS1-scwrl costs 102.823 real_cost = 325.994 Pcons6_TS1 costs 102.764 real_cost = 323.887 PROTINFO_TS5-scwrl costs 161.804 real_cost = 355.881 PROTINFO_TS5 costs 161.761 real_cost = 350.777 PROTINFO_TS4-scwrl costs 158.093 real_cost = 357.594 PROTINFO_TS4 costs 158.098 real_cost = 352.895 PROTINFO_TS3-scwrl costs 98.023 real_cost = 336.787 PROTINFO_TS3 costs 97.973 real_cost = 342.375 PROTINFO_TS2-scwrl costs 105.707 real_cost = 307.158 PROTINFO_TS2 costs 105.712 real_cost = 308.511 PROTINFO_TS1-scwrl costs 107.890 real_cost = 280.952 PROTINFO_TS1 costs 107.890 real_cost = 275.994 PROTINFO-AB_TS4-scwrl costs 101.063 real_cost = 189.545 PROTINFO-AB_TS4 costs 101.063 real_cost = 190.697 PROTINFO-AB_TS3-scwrl costs 97.963 real_cost = 318.605 PROTINFO-AB_TS3 costs 97.963 real_cost = 318.331 PROTINFO-AB_TS2-scwrl costs 96.692 real_cost = 168.892 PROTINFO-AB_TS2 costs 96.692 real_cost = 170.931 PROTINFO-AB_TS1-scwrl costs 97.854 real_cost = 326.986 PROTINFO-AB_TS1 costs 97.854 real_cost = 326.806 POMYSL_TS5-scwrl costs 121.150 real_cost = 368.143 POMYSL_TS5 costs 121.150 real_cost = 368.105 POMYSL_TS2-scwrl costs 87.373 real_cost = 335.394 POMYSL_TS2 costs 87.373 real_cost = 349.643 NN_PUT_lab_TS1-scwrl costs 97.776 real_cost = 313.635 NN_PUT_lab_TS1 costs 97.815 real_cost = 341.823 MetaTasser_TS5-scwrl costs 118.979 real_cost = 280.587 MetaTasser_TS5 costs 118.979 real_cost = 281.004 MetaTasser_TS4-scwrl costs 119.579 real_cost = 310.219 MetaTasser_TS4 costs 119.579 real_cost = 309.882 MetaTasser_TS3-scwrl costs 135.420 real_cost = 272.828 MetaTasser_TS3 costs 135.420 real_cost = 286.986 MetaTasser_TS2-scwrl costs 146.369 real_cost = 274.879 MetaTasser_TS2 costs 146.369 real_cost = 267.443 MetaTasser_TS1-scwrl costs 151.235 real_cost = 278.083 MetaTasser_TS1 costs 151.235 real_cost = 278.046 Ma-OPUS-server_TS5-scwrl costs 87.636 real_cost = 328.760 Ma-OPUS-server_TS5 costs 87.636 real_cost = 328.727 Ma-OPUS-server_TS4-scwrl costs 85.406 real_cost = 313.694 Ma-OPUS-server_TS4 costs 85.406 real_cost = 313.582 Ma-OPUS-server_TS3-scwrl costs 76.615 real_cost = 313.692 Ma-OPUS-server_TS3 costs 76.615 real_cost = 313.864 Ma-OPUS-server_TS2-scwrl costs 83.347 real_cost = 312.842 Ma-OPUS-server_TS2 costs 83.347 real_cost = 315.490 Ma-OPUS-server_TS1-scwrl costs 80.604 real_cost = 319.495 Ma-OPUS-server_TS1 costs 80.604 real_cost = 319.740 MIG_FROST_FLEX_AL1-scwrl costs 111.942 real_cost = 398.953 MIG_FROST_FLEX_AL1 costs 111.942 real_cost = 398.659 MIG_FROST_AL1-scwrl costs 101.836 real_cost = 341.686 MIG_FROST_AL1 costs 101.778 real_cost = 367.191 LOOPP_TS5-scwrl costs 97.958 real_cost = 335.595 LOOPP_TS5 costs 97.898 real_cost = 331.795 LOOPP_TS4-scwrl costs 83.272 real_cost = 310.838 LOOPP_TS4 costs 83.272 real_cost = 311.066 LOOPP_TS3-scwrl costs 78.669 real_cost = 325.597 LOOPP_TS3 costs 78.669 real_cost = 329.927 LOOPP_TS2-scwrl costs 87.642 real_cost = 339.735 LOOPP_TS2 costs 87.662 real_cost = 335.027 LOOPP_TS1-scwrl costs 120.013 real_cost = 341.577 LOOPP_TS1 costs 120.016 real_cost = 332.303 Huber-Torda-Server_TS5-scwrl costs 96.664 real_cost = 356.615 Huber-Torda-Server_TS5 costs 96.729 real_cost = 378.618 Huber-Torda-Server_TS4-scwrl costs 125.395 real_cost = 419.519 Huber-Torda-Server_TS4 costs 125.447 real_cost = 421.557 Huber-Torda-Server_TS3-scwrl costs 94.964 real_cost = 317.535 Huber-Torda-Server_TS3 costs 94.918 real_cost = 340.147 Huber-Torda-Server_TS2-scwrl costs 137.512 real_cost = 358.511 Huber-Torda-Server_TS2 costs 137.530 real_cost = 382.402 Huber-Torda-Server_TS1-scwrl costs 102.175 real_cost = 309.351 Huber-Torda-Server_TS1 costs 102.214 real_cost = 332.274 HHpred3_TS1-scwrl costs 90.080 real_cost = 301.009 HHpred3_TS1 costs 90.080 real_cost = 301.244 HHpred2_TS1-scwrl costs 81.910 real_cost = 294.386 HHpred2_TS1 costs 81.910 real_cost = 294.140 HHpred1_TS1-scwrl costs 81.910 real_cost = 294.386 HHpred1_TS1 costs 81.910 real_cost = 294.140 GeneSilicoMetaServer_TS5-scwrl costs 104.263 real_cost = 324.565 GeneSilicoMetaServer_TS5 costs 104.263 real_cost = 324.410 GeneSilicoMetaServer_TS4-scwrl costs 119.287 real_cost = 307.575 GeneSilicoMetaServer_TS4 costs 119.287 real_cost = 315.574 GeneSilicoMetaServer_TS3-scwrl costs 106.421 real_cost = 313.062 GeneSilicoMetaServer_TS3 costs 106.421 real_cost = 313.218 GeneSilicoMetaServer_TS2-scwrl costs 141.644 real_cost = 327.595 GeneSilicoMetaServer_TS2 costs 141.644 real_cost = 327.520 GeneSilicoMetaServer_TS1-scwrl costs 128.144 real_cost = 321.019 GeneSilicoMetaServer_TS1 costs 128.144 real_cost = 320.487 FUNCTION_TS5-scwrl costs 116.923 real_cost = 326.541 FUNCTION_TS5 costs 116.923 real_cost = 328.163 FUNCTION_TS4-scwrl costs 108.795 real_cost = 305.899 FUNCTION_TS4 costs 108.795 real_cost = 306.259 FUNCTION_TS3-scwrl costs 147.420 real_cost = 330.194 FUNCTION_TS3 costs 147.420 real_cost = 330.418 FUNCTION_TS2-scwrl costs 134.403 real_cost = 282.541 FUNCTION_TS2 costs 134.403 real_cost = 282.835 FUNCTION_TS1-scwrl costs 118.784 real_cost = 290.835 FUNCTION_TS1 costs 118.784 real_cost = 289.283 FUGUE_AL5-scwrl costs 131.954 real_cost = 402.229 FUGUE_AL5 costs 131.932 real_cost = 443.126 FUGUE_AL4-scwrl costs 128.965 real_cost = 423.175 FUGUE_AL4 costs 128.965 real_cost = 439.931 FUGUE_AL3-scwrl costs 113.452 real_cost = 356.633 FUGUE_AL3 costs 113.598 real_cost = 397.351 FUGUE_AL2-scwrl costs 150.507 real_cost = 420.802 FUGUE_AL2 costs 150.947 real_cost = 443.849 FUGUE_AL1-scwrl costs 116.484 real_cost = 369.226 FUGUE_AL1 costs 116.484 real_cost = 368.467 FUGMOD_TS5-scwrl costs 127.448 real_cost = 429.594 FUGMOD_TS5 costs 127.426 real_cost = 434.040 FUGMOD_TS4-scwrl costs 122.516 real_cost = 418.640 FUGMOD_TS4 costs 122.488 real_cost = 415.724 FUGMOD_TS3-scwrl costs 97.699 real_cost = 311.758 FUGMOD_TS3 costs 97.699 real_cost = 305.586 FUGMOD_TS2-scwrl costs 142.780 real_cost = 415.505 FUGMOD_TS2 costs 142.784 real_cost = 406.904 FUGMOD_TS1-scwrl costs 100.862 real_cost = 299.384 FUGMOD_TS1 costs 100.862 real_cost = 299.569 FORTE2_AL5-scwrl costs 118.394 real_cost = 375.232 FORTE2_AL5 costs 118.394 real_cost = 373.760 FORTE2_AL4-scwrl costs 109.614 real_cost = 317.711 FORTE2_AL4 costs 109.540 real_cost = 368.113 FORTE2_AL3-scwrl costs 104.351 real_cost = 343.124 FORTE2_AL3 costs 104.430 real_cost = 386.873 FORTE2_AL2-scwrl costs 159.026 real_cost = 349.100 FORTE2_AL2 costs 159.092 real_cost = 400.692 FORTE2_AL1-scwrl costs 118.469 real_cost = 316.662 FORTE2_AL1 costs 118.501 real_cost = 359.146 FORTE1_AL5-scwrl costs 109.614 real_cost = 317.711 FORTE1_AL5 costs 109.540 real_cost = 368.113 FORTE1_AL4-scwrl costs 104.351 real_cost = 343.124 FORTE1_AL4 costs 104.430 real_cost = 386.873 FORTE1_AL3-scwrl costs 159.026 real_cost = 349.100 FORTE1_AL3 costs 159.092 real_cost = 400.692 FORTE1_AL2-scwrl costs 118.469 real_cost = 316.662 FORTE1_AL2 costs 118.501 real_cost = 359.146 FORTE1_AL1-scwrl costs 110.615 real_cost = 387.995 FORTE1_AL1 costs 110.615 real_cost = 387.995 FOLDpro_TS5-scwrl costs 108.266 real_cost = 326.441 FOLDpro_TS5 costs 108.266 real_cost = 326.479 FOLDpro_TS4-scwrl costs 102.637 real_cost = 296.334 FOLDpro_TS4 costs 102.637 real_cost = 292.968 FOLDpro_TS3-scwrl costs 98.565 real_cost = 307.961 FOLDpro_TS3 costs 98.565 real_cost = 304.815 FOLDpro_TS2-scwrl costs 102.444 real_cost = 320.103 FOLDpro_TS2 costs 102.444 real_cost = 321.272 FOLDpro_TS1-scwrl costs 102.506 real_cost = 332.864 FOLDpro_TS1 costs 102.506 real_cost = 332.592 FAMS_TS5-scwrl costs 134.403 real_cost = 282.541 FAMS_TS5 costs 134.403 real_cost = 282.835 FAMS_TS4-scwrl costs 83.567 real_cost = 320.011 FAMS_TS4 costs 83.567 real_cost = 319.955 FAMS_TS3-scwrl costs 95.207 real_cost = 316.049 FAMS_TS3 costs 95.148 real_cost = 320.380 FAMS_TS2-scwrl costs 105.965 real_cost = 323.077 FAMS_TS2 costs 105.965 real_cost = 322.923 FAMS_TS1-scwrl costs 135.749 real_cost = 305.362 FAMS_TS1 costs 135.749 real_cost = 307.211 FAMSD_TS5-scwrl costs 114.372 real_cost = 240.750 FAMSD_TS5 costs 114.322 real_cost = 237.887 FAMSD_TS4-scwrl costs 103.612 real_cost = 310.078 FAMSD_TS4 costs 103.552 real_cost = 311.993 FAMSD_TS3-scwrl costs 86.367 real_cost = 277.710 FAMSD_TS3 costs 86.367 real_cost = 277.480 FAMSD_TS2-scwrl costs 114.906 real_cost = 327.126 FAMSD_TS2 costs 114.906 real_cost = 327.000 FAMSD_TS1-scwrl costs 102.665 real_cost = 288.704 FAMSD_TS1 costs 102.665 real_cost = 290.771 Distill_TS5-scwrl costs 227.907 real_cost = 315.109 Distill_TS4-scwrl costs 226.839 real_cost = 304.461 Distill_TS3-scwrl costs 232.730 real_cost = 316.544 Distill_TS2-scwrl costs 226.601 real_cost = 319.826 Distill_TS1-scwrl costs 229.459 real_cost = 308.977 CaspIta-FOX_TS5-scwrl costs 110.642 real_cost = 323.753 CaspIta-FOX_TS5 costs 110.656 real_cost = 319.483 CaspIta-FOX_TS4-scwrl costs 85.697 real_cost = 316.264 CaspIta-FOX_TS4 costs 85.697 real_cost = 316.364 CaspIta-FOX_TS3-scwrl costs 119.790 real_cost = 374.975 CaspIta-FOX_TS3 costs 119.785 real_cost = 372.028 CaspIta-FOX_TS2-scwrl costs 91.076 real_cost = 356.301 CaspIta-FOX_TS2 costs 91.076 real_cost = 356.189 CaspIta-FOX_TS1-scwrl costs 103.816 real_cost = 330.116 CaspIta-FOX_TS1 costs 103.816 real_cost = 330.062 CIRCLE_TS5-scwrl costs 105.727 real_cost = 306.322 CIRCLE_TS5 costs 105.727 real_cost = 306.837 CIRCLE_TS4-scwrl costs 105.965 real_cost = 323.077 CIRCLE_TS4 costs 105.965 real_cost = 322.923 CIRCLE_TS3-scwrl costs 93.691 real_cost = 302.807 CIRCLE_TS3 costs 93.657 real_cost = 305.059 CIRCLE_TS2-scwrl costs 95.207 real_cost = 316.049 CIRCLE_TS2 costs 95.148 real_cost = 320.380 CIRCLE_TS1-scwrl costs 83.567 real_cost = 320.011 CIRCLE_TS1 costs 83.567 real_cost = 319.955 Bilab-ENABLE_TS5-scwrl costs 81.461 real_cost = 305.128 Bilab-ENABLE_TS5 costs 81.461 real_cost = 305.140 Bilab-ENABLE_TS4-scwrl costs 94.938 real_cost = 303.695 Bilab-ENABLE_TS4 costs 94.938 real_cost = 303.803 Bilab-ENABLE_TS3-scwrl costs 79.509 real_cost = 291.851 Bilab-ENABLE_TS3 costs 79.509 real_cost = 291.433 Bilab-ENABLE_TS2-scwrl costs 83.039 real_cost = 320.459 Bilab-ENABLE_TS2 costs 83.039 real_cost = 320.466 Bilab-ENABLE_TS1-scwrl costs 70.619 real_cost = 272.410 Bilab-ENABLE_TS1 costs 70.619 real_cost = 272.855 BayesHH_TS1-scwrl costs 97.595 real_cost = 299.034 BayesHH_TS1 costs 97.595 real_cost = 299.471 ABIpro_TS5-scwrl costs 118.949 real_cost = 293.246 ABIpro_TS5 costs 118.949 real_cost = 293.218 ABIpro_TS4-scwrl costs 96.621 real_cost = 278.683 ABIpro_TS4 costs 96.621 real_cost = 278.694 ABIpro_TS3-scwrl costs 91.728 real_cost = 268.182 ABIpro_TS3 costs 91.728 real_cost = 268.182 ABIpro_TS2-scwrl costs 79.946 real_cost = 237.661 ABIpro_TS2 costs 79.946 real_cost = 237.661 ABIpro_TS1-scwrl costs 83.577 real_cost = 266.823 ABIpro_TS1 costs 83.577 real_cost = 266.823 3Dpro_TS5-scwrl costs 107.903 real_cost = 334.783 3Dpro_TS5 costs 107.903 real_cost = 334.752 3Dpro_TS4-scwrl costs 83.577 real_cost = 266.823 3Dpro_TS4 costs 83.577 real_cost = 266.823 3Dpro_TS3-scwrl costs 102.326 real_cost = 340.036 3Dpro_TS3 costs 102.326 real_cost = 339.975 3Dpro_TS2-scwrl costs 102.506 real_cost = 332.864 3Dpro_TS2 costs 102.506 real_cost = 332.592 3Dpro_TS1-scwrl costs 88.062 real_cost = 283.692 3Dpro_TS1 costs 88.062 real_cost = 283.248 3D-JIGSAW_TS5-scwrl costs 131.936 real_cost = 286.119 3D-JIGSAW_TS5 costs 131.936 real_cost = 293.749 3D-JIGSAW_TS4-scwrl costs 110.432 real_cost = 305.928 3D-JIGSAW_TS4 costs 110.435 real_cost = 298.357 3D-JIGSAW_TS3-scwrl costs 112.640 real_cost = 367.508 3D-JIGSAW_TS3 costs 112.630 real_cost = 358.083 3D-JIGSAW_TS2-scwrl costs 103.216 real_cost = 289.435 3D-JIGSAW_TS2 costs 103.216 real_cost = 289.367 3D-JIGSAW_TS1-scwrl costs 112.339 real_cost = 308.988 3D-JIGSAW_TS1 costs 112.279 real_cost = 311.376 3D-JIGSAW_RECOM_TS5-scwrl costs 112.760 real_cost = 350.057 3D-JIGSAW_RECOM_TS5 costs 112.770 real_cost = 348.598 3D-JIGSAW_RECOM_TS4-scwrl costs 115.262 real_cost = 337.913 3D-JIGSAW_RECOM_TS4 costs 115.262 real_cost = 337.720 3D-JIGSAW_RECOM_TS3-scwrl costs 132.233 real_cost = 286.408 3D-JIGSAW_RECOM_TS3 costs 132.233 real_cost = 293.795 3D-JIGSAW_RECOM_TS2-scwrl costs 131.999 real_cost = 286.054 3D-JIGSAW_RECOM_TS2 costs 131.999 real_cost = 293.688 3D-JIGSAW_RECOM_TS1-scwrl costs 114.434 real_cost = 338.182 3D-JIGSAW_RECOM_TS1 costs 114.434 real_cost = 338.118 3D-JIGSAW_POPULUS_TS5-scwrl costs 92.691 real_cost = 332.480 3D-JIGSAW_POPULUS_TS5 costs 92.631 real_cost = 331.460 3D-JIGSAW_POPULUS_TS4-scwrl costs 89.503 real_cost = 328.203 3D-JIGSAW_POPULUS_TS4 costs 89.444 real_cost = 326.412 3D-JIGSAW_POPULUS_TS3-scwrl costs 98.044 real_cost = 340.906 3D-JIGSAW_POPULUS_TS3 costs 98.044 real_cost = 340.906 3D-JIGSAW_POPULUS_TS2-scwrl costs 79.832 real_cost = 325.214 3D-JIGSAW_POPULUS_TS2 costs 79.832 real_cost = 325.214 3D-JIGSAW_POPULUS_TS1-scwrl costs 87.590 real_cost = 325.954 3D-JIGSAW_POPULUS_TS1 costs 87.531 real_cost = 324.541 6mer//try6-opt2.unpack costs 105.320 real_cost = 271.902 6mer//try6-opt2.unpack.gromacs0.repack-nonPC costs 90.073 real_cost = 269.290 6mer//try6-opt2.unpack.gromacs0 costs 90.073 real_cost = 269.517 6mer//try6-opt2.repack-nonPC costs 105.320 real_cost = 271.627 6mer//try6-opt2 costs 105.320 real_cost = 271.902 6mer//try6-opt2.gromacs0.repack-nonPC costs 99.819 real_cost = 264.139 6mer//try6-opt2.gromacs0 costs 99.819 real_cost = 264.214 6mer//try6-opt1 costs 108.285 real_cost = 270.225 6mer//try6-opt1-scwrl costs 108.285 real_cost = 270.590 6mer//try5-opt2_6mer_renumber costs 110.793 real_cost = 269.460 6mer//try5-opt2.unpack costs 110.163 real_cost = 269.482 6mer//try5-opt2.unpack.gromacs0.repack-nonPC costs 89.263 real_cost = 272.706 6mer//try5-opt2.unpack.gromacs0 costs 89.263 real_cost = 272.626 6mer//try5-opt2.repack-nonPC costs 110.163 real_cost = 270.050 6mer//try5-opt2 costs 110.163 real_cost = 269.482 6mer//try5-opt2.gromacs0.repack-nonPC costs 95.027 real_cost = 271.649 6mer//try5-opt2.gromacs0 costs 95.027 real_cost = 271.799 6mer//try5-opt1 costs 113.702 real_cost = 269.343 6mer//try5-opt1-scwrl costs 113.702 real_cost = 269.100 6mer//try4-opt2.unpack costs 112.743 real_cost = 269.541 6mer//try4-opt2.unpack.gromacs0.repack-nonPC costs 90.058 real_cost = 269.814 6mer//try4-opt2.unpack.gromacs0 costs 90.058 real_cost = 270.253 6mer//try4-opt2.repack-nonPC costs 112.743 real_cost = 269.936 6mer//try4-opt2 costs 112.743 real_cost = 269.541 6mer//try4-opt2.gromacs0 costs 95.092 real_cost = 273.431 6mer//try4-opt1 costs 115.147 real_cost = 269.514 6mer//try4-opt1-scwrl costs 115.147 real_cost = 269.475 6mer//try3-opt2_6mer_renumber costs 114.516 real_cost = 270.170 6mer//try3-opt2.unpack costs 114.516 real_cost = 270.188 6mer//try3-opt2.unpack.gromacs0.repack-nonPC costs 89.561 real_cost = 269.240 6mer//try3-opt2.unpack.gromacs0 costs 89.561 real_cost = 268.972 6mer//try3-opt2.repack-nonPC costs 114.516 real_cost = 269.852 6mer//try3-opt2 costs 114.516 real_cost = 270.188 6mer//try3-opt2.gromacs0 costs 94.863 real_cost = 269.086 6mer//try3-opt1 costs 115.736 real_cost = 270.249 6mer//try3-opt1-scwrl costs 115.736 real_cost = 270.608 6mer//try18-opt2_6mer_renumber costs 113.211 real_cost = 269.983 6mer//try1-opt2.unpack costs 108.479 real_cost = 268.381 6mer//try1-opt2.unpack.gromacs0.repack-nonPC costs 89.440 real_cost = 270.222 6mer//try1-opt2.unpack.gromacs0 costs 89.440 real_cost = 269.613 6mer//try1-opt2.repack-nonPC costs 108.479 real_cost = 267.986 6mer//try1-opt2 costs 108.479 real_cost = 268.381 6mer//try1-opt2.gromacs0 costs 96.465 real_cost = 269.512 6mer//try1-opt1 costs 113.315 real_cost = 269.501 6mer//try1-opt1-scwrl costs 113.315 real_cost = 269.945 6mer//model4_6mer_renumber costs 107.909 real_cost = 322.797 6mer//6mer-2a10 costs 114.395 real_cost = 269.925 T0306.try9-opt2.repack-nonPC.pdb.gz costs 105.420 real_cost = 324.229 T0306.try9-opt2.pdb.gz costs 105.420 real_cost = 324.120 T0306.try9-opt2.gromacs0.pdb.gz costs 91.595 real_cost = 324.961 T0306.try9-opt1.pdb.gz costs 111.946 real_cost = 324.087 T0306.try9-opt1-scwrl.pdb.gz costs 111.946 real_cost = 323.998 T0306.try8-opt2.repack-nonPC.pdb.gz costs 115.105 real_cost = 322.417 T0306.try8-opt2.pdb.gz costs 115.105 real_cost = 322.504 T0306.try8-opt2.gromacs0.pdb.gz costs 85.088 real_cost = 312.067 T0306.try8-opt1.pdb.gz costs 112.016 real_cost = 321.592 T0306.try8-opt1-scwrl.pdb.gz costs 112.016 real_cost = 321.778 T0306.try7-opt2.repack-nonPC.pdb.gz costs 110.543 real_cost = 321.591 T0306.try7-opt2.pdb.gz costs 110.543 real_cost = 321.612 T0306.try7-opt2.gromacs0.pdb.gz costs 84.681 real_cost = 314.647 T0306.try7-opt1.pdb.gz costs 105.266 real_cost = 317.308 T0306.try7-opt1-scwrl.pdb.gz costs 105.266 real_cost = 317.611 T0306.try6-opt2.repack-nonPC.pdb.gz costs 119.851 real_cost = 280.504 T0306.try6-opt2.pdb.gz costs 119.851 real_cost = 282.254 T0306.try6-opt2.gromacs0.repack-nonPC.pdb.gz costs 108.612 real_cost = 280.116 T0306.try6-opt2.gromacs0.pdb.gz costs 108.612 real_cost = 280.451 T0306.try6-opt1.pdb.gz costs 120.372 real_cost = 280.010 T0306.try6-opt1-scwrl.pdb.gz costs 120.372 real_cost = 279.949 T0306.try5-opt2.repack-nonPC.pdb.gz costs 127.659 real_cost = 282.074 T0306.try5-opt2.pdb.gz costs 127.659 real_cost = 282.478 T0306.try5-opt2.gromacs0.repack-nonPC.pdb.gz costs 107.713 real_cost = 280.276 T0306.try5-opt2.gromacs0.pdb.gz costs 107.713 real_cost = 281.660 T0306.try5-opt1.pdb.gz costs 117.105 real_cost = 283.548 T0306.try5-opt1-scwrl.pdb.gz costs 117.105 real_cost = 282.997 T0306.try4-opt2.repack-nonPC.pdb.gz costs 106.879 real_cost = 267.608 T0306.try4-opt2.pdb.gz costs 106.879 real_cost = 268.204 T0306.try4-opt2.gromacs0.repack-nonPC.pdb.gz costs 73.162 real_cost = 269.092 T0306.try4-opt2.gromacs0.pdb.gz costs 73.162 real_cost = 270.170 T0306.try4-opt1.pdb.gz costs 105.066 real_cost = 269.897 T0306.try4-opt1-scwrl.pdb.gz costs 105.066 real_cost = 270.107 T0306.try3-opt2.repack-nonPC.pdb.gz costs 152.560 real_cost = 291.644 T0306.try3-opt2.pdb.gz costs 152.560 real_cost = 291.560 T0306.try3-opt2.gromacs0.pdb.gz costs 139.260 real_cost = 292.869 T0306.try3-opt1.pdb.gz costs 152.173 real_cost = 292.680 T0306.try3-opt1-scwrl.pdb.gz costs 152.173 real_cost = 291.998 T0306.try27-opt2.repack-nonPC.pdb.gz costs 102.608 real_cost = 292.878 T0306.try27-opt2.pdb.gz costs 102.608 real_cost = 294.748 T0306.try27-opt2.gromacs0.repack-nonPC.pdb.gz costs 86.577 real_cost = 296.631 T0306.try27-opt2.gromacs0.pdb.gz costs 86.577 real_cost = 296.853 T0306.try27-opt1.pdb.gz costs 96.978 real_cost = 294.641 T0306.try27-opt1-scwrl.pdb.gz costs 96.978 real_cost = 294.610 T0306.try26-opt2.repack-nonPC.pdb.gz costs 112.156 real_cost = 321.635 T0306.try26-opt2.pdb.gz costs 112.156 real_cost = 321.674 T0306.try26-opt2.gromacs0.repack-nonPC.pdb.gz costs 103.148 real_cost = 321.045 T0306.try26-opt2.gromacs0.pdb.gz costs 103.148 real_cost = 321.099 T0306.try26-opt1.pdb.gz costs 109.660 real_cost = 321.381 T0306.try26-opt1-scwrl.pdb.gz costs 109.660 real_cost = 321.382 T0306.try25-opt2.repack-nonPC.pdb.gz costs 141.097 real_cost = 289.987 T0306.try25-opt2.pdb.gz costs 141.097 real_cost = 285.437 T0306.try25-opt2.gromacs0.repack-nonPC.pdb.gz costs 125.582 real_cost = 287.721 T0306.try25-opt2.gromacs0.pdb.gz costs 125.582 real_cost = 285.910 T0306.try25-opt1.pdb.gz costs 141.831 real_cost = 287.256 T0306.try25-opt1-scwrl.pdb.gz costs 141.831 real_cost = 286.066 T0306.try24-opt2.repack-nonPC.pdb.gz costs 150.053 real_cost = 306.177 T0306.try24-opt2.pdb.gz costs 150.053 real_cost = 300.704 T0306.try24-opt2.gromacs0.repack-nonPC.pdb.gz costs 126.424 real_cost = 298.033 T0306.try24-opt2.gromacs0.pdb.gz costs 126.424 real_cost = 298.128 T0306.try24-opt1.pdb.gz costs 140.898 real_cost = 299.914 T0306.try24-opt1-scwrl.pdb.gz costs 140.898 real_cost = 301.190 T0306.try23-opt2.repack-nonPC.pdb.gz costs 111.318 real_cost = 323.756 T0306.try23-opt2.pdb.gz costs 111.318 real_cost = 323.552 T0306.try23-opt2.gromacs0.repack-nonPC.pdb.gz costs 96.342 real_cost = 323.055 T0306.try23-opt2.gromacs0.pdb.gz costs 96.342 real_cost = 322.844 T0306.try23-opt1.pdb.gz costs 112.217 real_cost = 322.063 T0306.try23-opt1-scwrl.pdb.gz costs 112.217 real_cost = 322.022 T0306.try22-opt2.repack-nonPC.pdb.gz costs 130.112 real_cost = 309.928 T0306.try22-opt2.pdb.gz costs 130.112 real_cost = 313.117 T0306.try22-opt2.gromacs0.repack-nonPC.pdb.gz costs 112.475 real_cost = 317.306 T0306.try22-opt2.gromacs0.pdb.gz costs 112.475 real_cost = 317.581 T0306.try22-opt1.pdb.gz costs 116.901 real_cost = 312.671 T0306.try22-opt1-scwrl.pdb.gz costs 116.901 real_cost = 310.652 T0306.try21-opt2.repack-nonPC.pdb.gz costs 124.014 real_cost = 315.603 T0306.try21-opt2.pdb.gz costs 124.014 real_cost = 314.566 T0306.try21-opt2.gromacs0.repack-nonPC.pdb.gz costs 93.539 real_cost = 308.715 T0306.try21-opt2.gromacs0.pdb.gz costs 93.539 real_cost = 306.747 T0306.try21-opt1.pdb.gz costs 113.593 real_cost = 310.255 T0306.try21-opt1-scwrl.pdb.gz costs 113.593 real_cost = 312.632 T0306.try20-opt2.repack-nonPC.pdb.gz costs 112.032 real_cost = 271.125 T0306.try20-opt2.pdb.gz costs 112.032 real_cost = 271.206 T0306.try20-opt2.gromacs0.repack-nonPC.pdb.gz costs 89.056 real_cost = 270.524 T0306.try20-opt2.gromacs0.pdb.gz costs 89.056 real_cost = 270.873 T0306.try20-opt1.pdb.gz costs 112.474 real_cost = 271.017 T0306.try20-opt1-scwrl.pdb.gz costs 112.474 real_cost = 270.516 T0306.try2-opt2.repack-nonPC.pdb.gz costs 105.994 real_cost = 268.402 T0306.try2-opt2.pdb.gz costs 105.994 real_cost = 268.527 T0306.try2-opt2.gromacs0.repack-nonPC.pdb.gz costs 74.794 real_cost = 267.972 T0306.try2-opt2.gromacs0.pdb.gz costs 74.794 real_cost = 268.328 T0306.try2-opt1.pdb.gz costs 98.308 real_cost = 267.026 T0306.try2-opt1-scwrl.pdb.gz costs 98.308 real_cost = 268.461 T0306.try19-opt2.repack-nonPC.pdb.gz costs 130.067 real_cost = 321.914 T0306.try19-opt2.pdb.gz costs 130.067 real_cost = 320.204 T0306.try19-opt2.gromacs0.repack-nonPC.pdb.gz costs 116.232 real_cost = 322.572 T0306.try19-opt2.gromacs0.pdb.gz costs 116.232 real_cost = 322.553 T0306.try19-opt1.pdb.gz costs 130.666 real_cost = 320.675 T0306.try19-opt1-scwrl.pdb.gz costs 130.666 real_cost = 322.254 T0306.try18-opt2.repack-nonPC.pdb.gz costs 114.395 real_cost = 269.881 T0306.try18-opt2.pdb.gz costs 114.395 real_cost = 269.934 T0306.try18-opt2.gromacs0.pdb.gz costs 90.966 real_cost = 271.491 T0306.try18-opt1.pdb.gz costs 106.058 real_cost = 271.585 T0306.try18-opt1-scwrl.pdb.gz costs 106.058 real_cost = 271.336 T0306.try17-opt2.repack-nonPC.pdb.gz costs 130.906 real_cost = 321.080 T0306.try17-opt2.pdb.gz costs 130.906 real_cost = 319.458 T0306.try17-opt2.gromacs0.pdb.gz costs 115.325 real_cost = 321.983 T0306.try17-opt1.pdb.gz costs 131.179 real_cost = 322.027 T0306.try17-opt1-scwrl.pdb.gz costs 131.179 real_cost = 322.026 T0306.try16-opt2.repack-nonPC.pdb.gz costs 132.574 real_cost = 320.878 T0306.try16-opt2.pdb.gz costs 132.574 real_cost = 322.304 T0306.try16-opt2.gromacs0.pdb.gz costs 115.367 real_cost = 322.287 T0306.try16-opt1.pdb.gz costs 130.817 real_cost = 322.905 T0306.try16-opt1-scwrl.pdb.gz costs 130.817 real_cost = 322.796 T0306.try15-opt2.repack-nonPC.pdb.gz costs 128.255 real_cost = 315.808 T0306.try15-opt2.pdb.gz costs 128.255 real_cost = 315.991 T0306.try15-opt2.gromacs0.repack-nonPC.pdb.gz costs 109.602 real_cost = 316.029 T0306.try15-opt2.gromacs0.pdb.gz costs 109.602 real_cost = 315.983 T0306.try15-opt1.pdb.gz costs 125.044 real_cost = 316.891 T0306.try15-opt1-scwrl.pdb.gz costs 125.044 real_cost = 316.646 T0306.try14-opt2.repack-nonPC.pdb.gz costs 126.281 real_cost = 316.241 T0306.try14-opt2.pdb.gz costs 126.281 real_cost = 316.477 T0306.try14-opt2.gromacs0.pdb.gz costs 107.996 real_cost = 317.213 T0306.try14-opt1.pdb.gz costs 121.672 real_cost = 315.392 T0306.try14-opt1-scwrl.pdb.gz costs 121.672 real_cost = 317.030 T0306.try13-opt2.repack-nonPC.pdb.gz costs 131.518 real_cost = 324.819 T0306.try13-opt2.pdb.gz costs 131.518 real_cost = 324.879 T0306.try13-opt2.gromacs0.repack-nonPC.pdb.gz costs 116.713 real_cost = 326.663 T0306.try13-opt2.gromacs0.pdb.gz costs 116.713 real_cost = 326.836 T0306.try13-opt1.pdb.gz costs 130.645 real_cost = 324.779 T0306.try13-opt1-scwrl.pdb.gz costs 130.645 real_cost = 326.373 T0306.try12-opt2.repack-nonPC.pdb.gz costs 128.129 real_cost = 326.221 T0306.try12-opt2.pdb.gz costs 128.129 real_cost = 324.689 T0306.try12-opt2.gromacs0.pdb.gz costs 115.898 real_cost = 327.371 T0306.try12-opt1.pdb.gz costs 128.357 real_cost = 328.003 T0306.try12-opt1-scwrl.pdb.gz costs 128.357 real_cost = 327.795 T0306.try11-opt2.repack-nonPC.pdb.gz costs 129.790 real_cost = 327.679 T0306.try11-opt2.pdb.gz costs 129.790 real_cost = 327.736 T0306.try11-opt2.gromacs0.pdb.gz costs 114.828 real_cost = 327.370 T0306.try11-opt1.pdb.gz costs 121.458 real_cost = 326.680 T0306.try11-opt1-scwrl.pdb.gz costs 121.458 real_cost = 326.709 T0306.try10-opt2.repack-nonPC.pdb.gz costs 107.701 real_cost = 322.670 T0306.try10-opt2.pdb.gz costs 107.701 real_cost = 322.754 T0306.try10-opt2.gromacs0.pdb.gz costs 91.250 real_cost = 325.217 T0306.try10-opt1.pdb.gz costs 107.539 real_cost = 322.419 T0306.try10-opt1-scwrl.pdb.gz costs 107.539 real_cost = 320.175 T0306.try1-opt2.repack-nonPC.pdb.gz costs 150.773 real_cost = 330.811 T0306.try1-opt2.pdb.gz costs 150.773 real_cost = 330.839 T0306.try1-opt2.gromacs0.pdb.gz costs 120.262 real_cost = 333.875 T0306.try1-opt1.pdb.gz costs 132.105 real_cost = 332.413 T0306.try1-opt1-scwrl.pdb.gz costs 132.105 real_cost = 334.027 ../model5.ts-submitted costs 112.156 real_cost = 321.499 ../model4.ts-submitted costs 102.608 real_cost = 294.759 ../model3.ts-submitted costs 111.318 real_cost = 323.497 ../model2.ts-submitted costs 131.518 real_cost = 324.875 ../model1.ts-submitted costs 110.980 real_cost = 271.251 align5 costs 115.543 real_cost = 357.573 align4 costs 111.485 real_cost = 332.127 align3 costs 116.453 real_cost = 350.640 align2 costs 102.964 real_cost = 321.765 align1 costs 98.110 real_cost = 310.090 T0306.try1-opt2.pdb costs 150.773 real_cost = 331.148 model5-scwrl costs 112.156 real_cost = 321.387 model5.ts-submitted costs 112.156 real_cost = 321.499 model4-scwrl costs 102.608 real_cost = 294.462 model4.ts-submitted costs 102.608 real_cost = 294.759 model3-scwrl costs 111.318 real_cost = 323.362 model3.ts-submitted costs 111.318 real_cost = 323.497 model2-scwrl costs 131.518 real_cost = 326.422 model2.ts-submitted costs 131.518 real_cost = 324.875 model1-scwrl costs 112.032 real_cost = 271.155 model1.ts-submitted costs 110.980 real_cost = 271.251 2hd3A costs 48.379 real_cost = -895.000 # command:CPU_time= 240.073 sec, elapsed time= 302.260 sec. # command:rm -f sort.tmp /projects/compbio/bin/sorttbl real_cost < decoys/evaluate.anglevector.rdb > sort.tmp mv -f sort.tmp decoys/evaluate.anglevector.rdb mv -f decoys/evaluate.anglevector.pretty decoys/evaluate.anglevector.pretty.old /projects/compbio/experiments/protein-predict/casp7/scripts/prettyscore -terse -targpfx -decpoint < decoys/evaluate.anglevector.rdb > decoys/evaluate.anglevector.pretty make[1]: Leaving directory `/projects/compbio/experiments/protein-predict/casp7/T0306'