make[1]: Entering directory `/projects/compbio/experiments/protein-predict/casp7/T0353' /projects/compbio/experiments/protein-predict/casp7/starter-directory/Make.main:725: SECONDARY_TARGET = T0353.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/T0353.} ;\ 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/T0353/ -e s/START_COL/1/ \ -e s/COSTFCN/anglevector/ \ -e s/_domain// \ -e s/read-pdb/read-pdb+servers/ \ -e s/REAL_PDB/2hfqA/ \ < /projects/compbio/experiments/protein-predict/casp7/starter-directory/evaluate.under \ | nice -2 /cse/grads/jarchie/projects/cvs/karplus/undertaker/undertaker # command:# Seed set to 1183288306 # 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= 9.452 sec, elapsed time= 19.328 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= 9.569 sec, elapsed time= 19.729 sec. # command:# Prefix for input files set to # command:# Making conformation for sequence T0353 numbered 1 through 85 Created new target T0353 from T0353.a2m # command:# command:# No conformations to remove in PopConform # command:# cleared Id set # command:# command:2hfqA expands to /projects/compbio/data/pdb/2hfq.pdb.gz 2hfqA: Read 85 residues and 687 atoms. # choosing archetypes in rotamer library # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # 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= 16.780 sec, elapsed time= 34.730 sec. # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file model1.ts-submitted looking for model 1 # Found a chain break before 82 # 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 = -35.882 # GDT_score(maxd=8.000,maxw=2.900)= -34.284 # GDT_score(maxd=8.000,maxw=3.200)= -32.404 # GDT_score(maxd=8.000,maxw=3.500)= -30.664 # GDT_score(maxd=10.000,maxw=3.800)= -34.045 # GDT_score(maxd=10.000,maxw=4.000)= -32.931 # GDT_score(maxd=10.000,maxw=4.200)= -31.889 # GDT_score(maxd=12.000,maxw=4.300)= -35.600 # GDT_score(maxd=12.000,maxw=4.500)= -34.499 # GDT_score(maxd=12.000,maxw=4.700)= -33.482 # GDT_score(maxd=14.000,maxw=5.200)= -34.498 # GDT_score(maxd=14.000,maxw=5.500)= -33.140 # command:# Prefix for output files set to # command:Warning: Couldn't open file T0353.model1-real.pdb for output Error: Couldn't open file T0353.model1-real.pdb for output superimposing iter= 0 total_weight= 1026 rmsd (weighted)= 11.0519 (unweighted)= 11.2346 superimposing iter= 1 total_weight= 1801.16 rmsd (weighted)= 6.39587 (unweighted)= 11.4127 superimposing iter= 2 total_weight= 982.034 rmsd (weighted)= 5.20081 (unweighted)= 11.6312 superimposing iter= 3 total_weight= 809.735 rmsd (weighted)= 4.70257 (unweighted)= 11.8344 superimposing iter= 4 total_weight= 814.94 rmsd (weighted)= 4.25291 (unweighted)= 12.0229 superimposing iter= 5 total_weight= 863.847 rmsd (weighted)= 3.74513 (unweighted)= 12.1918 EXPDTA model1.ts-submitted MODEL 1 REMARK 44 REMARK 44 model 1 is called model1.ts-submitted ATOM 1 N MET A 1 -6.422 0.287 -9.419 1.00 0.00 ATOM 2 CA MET A 1 -6.626 -0.734 -10.489 1.00 0.00 ATOM 3 CB MET A 1 -7.086 -0.068 -11.785 1.00 0.00 ATOM 4 CG MET A 1 -7.333 -1.038 -12.929 1.00 0.00 ATOM 5 SD MET A 1 -7.847 -0.210 -14.445 1.00 0.00 ATOM 6 CE MET A 1 -6.323 0.595 -14.928 1.00 0.00 ATOM 7 O MET A 1 -5.234 -2.685 -10.591 1.00 0.00 ATOM 8 C MET A 1 -5.319 -1.483 -10.762 1.00 0.00 ATOM 9 N GLN A 2 -4.276 -0.807 -11.192 1.00 0.00 ATOM 10 CA GLN A 2 -2.988 -1.421 -11.482 1.00 0.00 ATOM 11 CB GLN A 2 -2.578 -1.209 -12.936 1.00 0.00 ATOM 12 CG GLN A 2 -1.356 -2.014 -13.349 1.00 0.00 ATOM 13 CD GLN A 2 -0.913 -1.780 -14.770 1.00 0.00 ATOM 14 OE1 GLN A 2 -0.736 -0.601 -15.098 1.00 0.00 ATOM 15 NE2 GLN A 2 -0.721 -2.786 -15.604 1.00 0.00 ATOM 16 O GLN A 2 -1.790 0.348 -10.407 1.00 0.00 ATOM 17 C GLN A 2 -1.912 -0.866 -10.562 1.00 0.00 ATOM 18 N ILE A 3 -1.211 -1.749 -9.881 1.00 0.00 ATOM 19 CA ILE A 3 -0.162 -1.366 -8.944 1.00 0.00 ATOM 20 CB ILE A 3 -0.588 -1.573 -7.483 1.00 0.00 ATOM 21 CG1 ILE A 3 0.476 -1.005 -6.501 1.00 0.00 ATOM 22 CG2 ILE A 3 -0.950 -2.984 -7.162 1.00 0.00 ATOM 23 CD1 ILE A 3 0.046 -0.922 -5.055 1.00 0.00 ATOM 24 O ILE A 3 1.054 -3.387 -9.496 1.00 0.00 ATOM 25 C ILE A 3 1.099 -2.162 -9.267 1.00 0.00 ATOM 26 N HIS A 4 2.220 -1.456 -9.290 1.00 0.00 ATOM 27 CA HIS A 4 3.504 -2.077 -9.579 1.00 0.00 ATOM 28 CB HIS A 4 4.522 -1.271 -10.108 1.00 0.00 ATOM 29 CG HIS A 4 4.291 -0.945 -11.565 1.00 0.00 ATOM 30 CD2 HIS A 4 3.488 -0.040 -12.144 1.00 0.00 ATOM 31 ND1 HIS A 4 4.993 -1.541 -12.584 1.00 0.00 ATOM 32 CE1 HIS A 4 4.600 -1.034 -13.748 1.00 0.00 ATOM 33 NE2 HIS A 4 3.689 -0.127 -13.512 1.00 0.00 ATOM 34 O HIS A 4 4.480 -3.707 -8.072 1.00 0.00 ATOM 35 C HIS A 4 4.021 -2.568 -8.224 1.00 0.00 ATOM 36 N VAL A 5 3.990 -1.594 -7.165 1.00 0.00 ATOM 37 CA VAL A 5 4.501 -1.823 -5.822 1.00 0.00 ATOM 38 CB VAL A 5 5.825 -0.998 -5.619 1.00 0.00 ATOM 39 CG1 VAL A 5 6.409 -1.265 -4.200 1.00 0.00 ATOM 40 CG2 VAL A 5 6.873 -1.396 -6.699 1.00 0.00 ATOM 41 O VAL A 5 3.295 -0.288 -4.397 1.00 0.00 ATOM 42 C VAL A 5 3.605 -1.444 -4.635 1.00 0.00 ATOM 43 N TYR A 6 3.181 -2.457 -3.873 1.00 0.00 ATOM 44 CA TYR A 6 2.471 -2.213 -2.622 1.00 0.00 ATOM 45 CB TYR A 6 0.955 -2.589 -2.762 1.00 0.00 ATOM 46 CG TYR A 6 0.054 -2.051 -1.683 1.00 0.00 ATOM 47 CD1 TYR A 6 -0.549 -0.797 -1.806 1.00 0.00 ATOM 48 CD2 TYR A 6 -0.165 -2.783 -0.508 1.00 0.00 ATOM 49 CE1 TYR A 6 -1.354 -0.278 -0.788 1.00 0.00 ATOM 50 CE2 TYR A 6 -0.965 -2.277 0.517 1.00 0.00 ATOM 51 CZ TYR A 6 -1.558 -1.025 0.373 1.00 0.00 ATOM 52 OH TYR A 6 -2.361 -0.517 1.382 1.00 0.00 ATOM 53 O TYR A 6 3.153 -3.994 -1.166 1.00 0.00 ATOM 54 C TYR A 6 3.234 -2.798 -1.440 1.00 0.00 ATOM 55 N ASP A 7 4.000 -1.936 -0.776 1.00 0.00 ATOM 56 CA ASP A 7 4.963 -2.359 0.233 1.00 0.00 ATOM 57 CB ASP A 7 6.351 -1.784 -0.049 1.00 0.00 ATOM 58 CG ASP A 7 6.986 -2.374 -1.293 1.00 0.00 ATOM 59 OD1 ASP A 7 6.466 -3.390 -1.798 1.00 0.00 ATOM 60 OD2 ASP A 7 8.002 -1.820 -1.761 1.00 0.00 ATOM 61 O ASP A 7 3.942 -0.830 1.780 1.00 0.00 ATOM 62 C ASP A 7 4.492 -1.919 1.616 1.00 0.00 ATOM 63 N THR A 8 4.722 -2.782 2.599 1.00 0.00 ATOM 64 CA THR A 8 4.334 -2.527 3.976 1.00 0.00 ATOM 65 CB THR A 8 3.903 -3.809 4.710 1.00 0.00 ATOM 66 CG2 THR A 8 3.559 -3.506 6.158 1.00 0.00 ATOM 67 OG1 THR A 8 2.751 -4.369 4.065 1.00 0.00 ATOM 68 O THR A 8 6.575 -2.559 4.855 1.00 0.00 ATOM 69 C THR A 8 5.508 -1.944 4.758 1.00 0.00 ATOM 70 N TYR A 9 5.297 -0.765 5.339 1.00 0.00 ATOM 71 CA TYR A 9 6.352 -0.084 6.097 1.00 0.00 ATOM 72 CB TYR A 9 5.817 1.518 6.167 1.00 0.00 ATOM 73 CG TYR A 9 6.832 2.574 6.553 1.00 0.00 ATOM 74 CD1 TYR A 9 7.693 3.125 5.602 1.00 0.00 ATOM 75 CD2 TYR A 9 6.967 2.982 7.881 1.00 0.00 ATOM 76 CE1 TYR A 9 8.671 4.058 5.968 1.00 0.00 ATOM 77 CE2 TYR A 9 7.938 3.910 8.254 1.00 0.00 ATOM 78 CZ TYR A 9 8.787 4.439 7.292 1.00 0.00 ATOM 79 OH TYR A 9 9.768 5.327 7.662 1.00 0.00 ATOM 80 O TYR A 9 7.198 -0.441 8.290 1.00 0.00 ATOM 81 C TYR A 9 6.205 -0.232 7.587 1.00 0.00 ATOM 82 N VAL A 10 4.908 -0.125 8.088 1.00 0.00 ATOM 83 CA VAL A 10 4.681 -0.289 9.516 1.00 0.00 ATOM 84 CB VAL A 10 5.016 0.978 10.319 1.00 0.00 ATOM 85 CG1 VAL A 10 6.505 1.263 10.273 1.00 0.00 ATOM 86 CG2 VAL A 10 4.210 2.176 9.781 1.00 0.00 ATOM 87 O VAL A 10 2.331 -0.411 9.047 1.00 0.00 ATOM 88 C VAL A 10 3.251 -0.702 9.820 1.00 0.00 ATOM 89 N LYS A 11 3.065 -1.339 10.969 1.00 0.00 ATOM 90 CA LYS A 11 1.739 -1.721 11.437 1.00 0.00 ATOM 91 CB LYS A 11 0.996 -2.700 11.084 1.00 0.00 ATOM 92 CG LYS A 11 -0.179 -2.913 12.035 1.00 0.00 ATOM 93 CD LYS A 11 -0.927 -4.208 11.762 1.00 0.00 ATOM 94 CE LYS A 11 -0.141 -5.412 12.261 1.00 0.00 ATOM 95 NZ LYS A 11 -0.913 -6.682 12.138 1.00 0.00 ATOM 96 O LYS A 11 2.500 -1.687 13.710 1.00 0.00 ATOM 97 C LYS A 11 1.592 -1.409 12.917 1.00 0.00 ATOM 98 N ALA A 12 0.458 -0.818 13.278 1.00 0.00 ATOM 99 CA ALA A 12 0.161 -0.491 14.671 1.00 0.00 ATOM 100 CB ALA A 12 0.136 1.017 14.865 1.00 0.00 ATOM 101 O ALA A 12 -2.209 -0.685 14.434 1.00 0.00 ATOM 102 C ALA A 12 -1.213 -0.989 15.090 1.00 0.00 ATOM 103 N LYS A 13 -1.270 -1.624 16.252 1.00 0.00 ATOM 104 CA LYS A 13 -2.544 -1.977 16.857 1.00 0.00 ATOM 105 CB LYS A 13 -2.329 -2.939 18.029 1.00 0.00 ATOM 106 CG LYS A 13 -3.616 -3.435 18.667 1.00 0.00 ATOM 107 CD LYS A 13 -3.334 -4.457 19.754 1.00 0.00 ATOM 108 CE LYS A 13 -4.621 -4.949 20.398 1.00 0.00 ATOM 109 NZ LYS A 13 -4.362 -5.970 21.449 1.00 0.00 ATOM 110 O LYS A 13 -2.650 0.260 17.734 1.00 0.00 ATOM 111 C LYS A 13 -3.271 -0.723 17.315 1.00 0.00 ATOM 112 N ASP A 14 -4.579 -0.694 17.096 1.00 0.00 ATOM 113 CA ASP A 14 -5.427 0.337 17.685 1.00 0.00 ATOM 114 CB ASP A 14 -5.853 1.379 16.647 1.00 0.00 ATOM 115 CG ASP A 14 -6.619 2.533 17.263 1.00 0.00 ATOM 116 OD1 ASP A 14 -6.796 2.537 18.500 1.00 0.00 ATOM 117 OD2 ASP A 14 -7.041 3.434 16.509 1.00 0.00 ATOM 118 O ASP A 14 -7.666 -0.484 17.551 1.00 0.00 ATOM 119 C ASP A 14 -6.641 -0.392 18.226 1.00 0.00 ATOM 120 N GLY A 15 -6.501 -0.922 19.443 1.00 0.00 ATOM 121 CA GLY A 15 -7.510 -1.790 20.062 1.00 0.00 ATOM 122 O GLY A 15 -6.954 -3.852 18.951 1.00 0.00 ATOM 123 C GLY A 15 -7.814 -2.995 19.159 1.00 0.00 ATOM 124 N HIS A 16 -9.012 -3.031 18.588 1.00 0.00 ATOM 125 CA HIS A 16 -9.439 -4.161 17.757 1.00 0.00 ATOM 126 CB HIS A 16 -10.972 -4.380 17.934 1.00 0.00 ATOM 127 CG HIS A 16 -11.413 -4.643 19.336 1.00 0.00 ATOM 128 CD2 HIS A 16 -10.855 -5.385 20.325 1.00 0.00 ATOM 129 ND1 HIS A 16 -12.547 -4.076 19.871 1.00 0.00 ATOM 130 CE1 HIS A 16 -12.672 -4.456 21.131 1.00 0.00 ATOM 131 NE2 HIS A 16 -11.657 -5.250 21.430 1.00 0.00 ATOM 132 O HIS A 16 -9.267 -4.925 15.553 1.00 0.00 ATOM 133 C HIS A 16 -9.200 -3.950 16.285 1.00 0.00 ATOM 134 N VAL A 17 -8.716 -2.717 15.864 1.00 0.00 ATOM 135 CA VAL A 17 -8.313 -2.449 14.472 1.00 0.00 ATOM 136 CB VAL A 17 -8.660 -0.999 14.035 1.00 0.00 ATOM 137 CG1 VAL A 17 -10.189 -0.808 13.971 1.00 0.00 ATOM 138 CG2 VAL A 17 -8.061 0.049 14.940 1.00 0.00 ATOM 139 O VAL A 17 -6.045 -2.382 15.266 1.00 0.00 ATOM 140 C VAL A 17 -6.801 -2.495 14.292 1.00 0.00 ATOM 141 N MET A 18 -6.375 -2.556 13.030 1.00 0.00 ATOM 142 CA MET A 18 -4.966 -2.409 12.675 1.00 0.00 ATOM 143 CB MET A 18 -4.496 -3.694 12.031 1.00 0.00 ATOM 144 CG MET A 18 -4.406 -4.818 13.061 1.00 0.00 ATOM 145 SD MET A 18 -3.638 -6.426 12.226 1.00 0.00 ATOM 146 CE MET A 18 -3.934 -7.697 13.593 1.00 0.00 ATOM 147 O MET A 18 -5.629 -1.176 10.721 1.00 0.00 ATOM 148 C MET A 18 -4.856 -1.259 11.691 1.00 0.00 ATOM 149 N HIS A 19 -3.875 -0.386 11.940 1.00 0.00 ATOM 150 CA HIS A 19 -3.542 0.707 11.014 1.00 0.00 ATOM 151 CB HIS A 19 -3.378 2.055 11.753 1.00 0.00 ATOM 152 CG HIS A 19 -3.173 3.200 10.820 1.00 0.00 ATOM 153 CD2 HIS A 19 -4.055 4.137 10.375 1.00 0.00 ATOM 154 ND1 HIS A 19 -1.931 3.436 10.243 1.00 0.00 ATOM 155 CE1 HIS A 19 -2.053 4.491 9.451 1.00 0.00 ATOM 156 NE2 HIS A 19 -3.320 4.934 9.511 1.00 0.00 ATOM 157 O HIS A 19 -1.289 -0.109 11.068 1.00 0.00 ATOM 158 C HIS A 19 -2.222 0.304 10.374 1.00 0.00 ATOM 159 N PHE A 20 -2.164 0.362 9.051 1.00 0.00 ATOM 160 CA PHE A 20 -0.914 0.074 8.345 1.00 0.00 ATOM 161 CB PHE A 20 -1.115 -0.961 7.242 1.00 0.00 ATOM 162 CG PHE A 20 -1.338 -2.357 7.760 1.00 0.00 ATOM 163 CD1 PHE A 20 -2.619 -2.803 8.077 1.00 0.00 ATOM 164 CD2 PHE A 20 -0.265 -3.234 7.909 1.00 0.00 ATOM 165 CE1 PHE A 20 -2.829 -4.107 8.533 1.00 0.00 ATOM 166 CE2 PHE A 20 -0.464 -4.539 8.364 1.00 0.00 ATOM 167 CZ PHE A 20 -1.751 -4.977 8.675 1.00 0.00 ATOM 168 O PHE A 20 -1.261 1.956 6.901 1.00 0.00 ATOM 169 C PHE A 20 -0.450 1.298 7.560 1.00 0.00 ATOM 170 N ASP A 21 0.861 1.526 7.577 1.00 0.00 ATOM 171 CA ASP A 21 1.497 2.527 6.721 1.00 0.00 ATOM 172 CB ASP A 21 2.598 3.273 7.474 1.00 0.00 ATOM 173 CG ASP A 21 3.228 4.375 6.646 1.00 0.00 ATOM 174 OD1 ASP A 21 2.825 4.544 5.475 1.00 0.00 ATOM 175 OD2 ASP A 21 4.125 5.073 7.166 1.00 0.00 ATOM 176 O ASP A 21 2.902 0.855 5.718 1.00 0.00 ATOM 177 C ASP A 21 2.112 1.792 5.542 1.00 0.00 ATOM 178 N VAL A 22 1.774 2.278 4.345 1.00 0.00 ATOM 179 CA VAL A 22 2.174 1.577 3.130 1.00 0.00 ATOM 180 CB VAL A 22 0.948 0.969 2.420 1.00 0.00 ATOM 181 CG1 VAL A 22 0.266 -0.051 3.316 1.00 0.00 ATOM 182 CG2 VAL A 22 -0.057 2.055 2.070 1.00 0.00 ATOM 183 O VAL A 22 2.695 3.758 2.232 1.00 0.00 ATOM 184 C VAL A 22 2.828 2.529 2.131 1.00 0.00 ATOM 185 N PHE A 23 3.496 1.955 1.144 1.00 0.00 ATOM 186 CA PHE A 23 4.077 2.685 0.047 1.00 0.00 ATOM 187 CB PHE A 23 5.577 2.478 0.047 1.00 0.00 ATOM 188 CG PHE A 23 6.278 3.495 -0.811 1.00 0.00 ATOM 189 CD1 PHE A 23 6.408 4.812 -0.378 1.00 0.00 ATOM 190 CD2 PHE A 23 6.784 3.146 -2.061 1.00 0.00 ATOM 191 CE1 PHE A 23 7.036 5.769 -1.173 1.00 0.00 ATOM 192 CE2 PHE A 23 7.413 4.095 -2.866 1.00 0.00 ATOM 193 CZ PHE A 23 7.539 5.409 -2.423 1.00 0.00 ATOM 194 O PHE A 23 3.784 0.856 -1.421 1.00 0.00 ATOM 195 C PHE A 23 3.568 2.070 -1.266 1.00 0.00 ATOM 196 N THR A 24 3.064 2.900 -2.110 1.00 0.00 ATOM 197 CA THR A 24 2.545 2.418 -3.393 1.00 0.00 ATOM 198 CB THR A 24 1.038 2.723 -3.499 1.00 0.00 ATOM 199 CG2 THR A 24 0.482 2.205 -4.818 1.00 0.00 ATOM 200 OG1 THR A 24 0.343 2.086 -2.420 1.00 0.00 ATOM 201 O THR A 24 3.224 4.283 -4.706 1.00 0.00 ATOM 202 C THR A 24 3.207 3.065 -4.584 1.00 0.00 ATOM 203 N ASP A 25 3.662 2.235 -5.508 1.00 0.00 ATOM 204 CA ASP A 25 4.243 2.691 -6.768 1.00 0.00 ATOM 205 CB ASP A 25 5.767 2.258 -6.788 1.00 0.00 ATOM 206 CG ASP A 25 6.420 2.507 -8.119 1.00 0.00 ATOM 207 OD1 ASP A 25 6.192 3.582 -8.703 1.00 0.00 ATOM 208 OD2 ASP A 25 7.180 1.638 -8.563 1.00 0.00 ATOM 209 O ASP A 25 2.970 1.102 -8.025 1.00 0.00 ATOM 210 C ASP A 25 3.258 2.291 -7.846 1.00 0.00 ATOM 211 N VAL A 26 2.777 3.273 -8.592 1.00 0.00 ATOM 212 CA VAL A 26 1.755 3.016 -9.593 1.00 0.00 ATOM 213 CB VAL A 26 0.361 3.178 -8.958 1.00 0.00 ATOM 214 CG1 VAL A 26 0.149 2.144 -7.866 1.00 0.00 ATOM 215 CG2 VAL A 26 0.214 4.563 -8.346 1.00 0.00 ATOM 216 O VAL A 26 2.743 4.811 -10.816 1.00 0.00 ATOM 217 C VAL A 26 1.908 3.923 -10.807 1.00 0.00 ATOM 218 N ARG A 27 1.133 3.640 -11.843 1.00 0.00 ATOM 219 CA ARG A 27 1.204 4.466 -13.043 1.00 0.00 ATOM 220 CB ARG A 27 0.755 3.763 -14.270 1.00 0.00 ATOM 221 CG ARG A 27 1.830 2.837 -14.803 1.00 0.00 ATOM 222 CD ARG A 27 3.098 3.632 -15.050 1.00 0.00 ATOM 223 NE ARG A 27 4.299 2.801 -15.038 1.00 0.00 ATOM 224 CZ ARG A 27 5.533 3.290 -15.105 1.00 0.00 ATOM 225 NH1 ARG A 27 5.722 4.602 -15.187 1.00 0.00 ATOM 226 NH2 ARG A 27 6.574 2.468 -15.084 1.00 0.00 ATOM 227 O ARG A 27 0.562 6.742 -13.550 1.00 0.00 ATOM 228 C ARG A 27 0.417 5.756 -12.829 1.00 0.00 ATOM 229 N ASP A 28 -0.397 5.577 -11.708 1.00 0.00 ATOM 230 CA ASP A 28 -1.294 6.640 -11.255 1.00 0.00 ATOM 231 CB ASP A 28 -2.509 6.807 -12.203 1.00 0.00 ATOM 232 CG ASP A 28 -2.165 7.368 -13.587 1.00 0.00 ATOM 233 OD1 ASP A 28 -1.155 8.084 -13.754 1.00 0.00 ATOM 234 OD2 ASP A 28 -2.900 7.138 -14.575 1.00 0.00 ATOM 235 O ASP A 28 -2.101 5.195 -9.558 1.00 0.00 ATOM 236 C ASP A 28 -1.825 6.300 -9.862 1.00 0.00 ATOM 237 N ASP A 29 -1.913 7.302 -8.972 1.00 0.00 ATOM 238 CA ASP A 29 -2.490 7.120 -7.669 1.00 0.00 ATOM 239 CB ASP A 29 -2.442 8.496 -6.963 1.00 0.00 ATOM 240 CG ASP A 29 -1.055 8.876 -6.460 1.00 0.00 ATOM 241 OD1 ASP A 29 -0.187 7.988 -6.435 1.00 0.00 ATOM 242 OD2 ASP A 29 -0.856 10.052 -6.081 1.00 0.00 ATOM 243 O ASP A 29 -4.363 5.914 -6.728 1.00 0.00 ATOM 244 C ASP A 29 -3.933 6.598 -7.668 1.00 0.00 ATOM 245 N LYS A 30 -4.661 6.944 -8.703 1.00 0.00 ATOM 246 CA LYS A 30 -6.036 6.443 -8.840 1.00 0.00 ATOM 247 CB LYS A 30 -6.765 7.080 -10.038 1.00 0.00 ATOM 248 CG LYS A 30 -6.979 8.576 -9.885 1.00 0.00 ATOM 249 CD LYS A 30 -7.958 8.969 -8.799 1.00 0.00 ATOM 250 CE LYS A 30 -9.403 8.632 -9.124 1.00 0.00 ATOM 251 NZ LYS A 30 -10.336 8.924 -7.983 1.00 0.00 ATOM 252 O LYS A 30 -6.880 4.260 -8.308 1.00 0.00 ATOM 253 C LYS A 30 -6.037 4.921 -8.914 1.00 0.00 ATOM 254 N LYS A 31 -5.100 4.382 -9.671 1.00 0.00 ATOM 255 CA LYS A 31 -5.001 2.935 -9.812 1.00 0.00 ATOM 256 CB LYS A 31 -3.995 2.562 -10.888 1.00 0.00 ATOM 257 CG LYS A 31 -4.441 2.911 -12.296 1.00 0.00 ATOM 258 CD LYS A 31 -3.363 2.565 -13.318 1.00 0.00 ATOM 259 CE LYS A 31 -3.794 2.952 -14.725 1.00 0.00 ATOM 260 NZ LYS A 31 -2.701 2.746 -15.718 1.00 0.00 ATOM 261 O LYS A 31 -5.180 1.231 -8.155 1.00 0.00 ATOM 262 C LYS A 31 -4.612 2.265 -8.512 1.00 0.00 ATOM 263 N ALA A 32 -3.725 2.912 -7.778 1.00 0.00 ATOM 264 CA ALA A 32 -3.318 2.369 -6.489 1.00 0.00 ATOM 265 CB ALA A 32 -2.189 3.206 -5.846 1.00 0.00 ATOM 266 O ALA A 32 -4.671 1.448 -4.724 1.00 0.00 ATOM 267 C ALA A 32 -4.505 2.368 -5.526 1.00 0.00 ATOM 268 N ILE A 33 -5.288 3.435 -5.568 1.00 0.00 ATOM 269 CA ILE A 33 -6.457 3.537 -4.706 1.00 0.00 ATOM 270 CB ILE A 33 -7.098 4.956 -4.836 1.00 0.00 ATOM 271 CG1 ILE A 33 -6.152 5.995 -4.218 1.00 0.00 ATOM 272 CG2 ILE A 33 -8.475 4.984 -4.173 1.00 0.00 ATOM 273 CD1 ILE A 33 -6.593 7.441 -4.491 1.00 0.00 ATOM 274 O ILE A 33 -7.995 1.777 -4.149 1.00 0.00 ATOM 275 C ILE A 33 -7.459 2.437 -5.050 1.00 0.00 ATOM 276 N GLU A 34 -7.720 2.225 -6.337 1.00 0.00 ATOM 277 CA GLU A 34 -8.637 1.168 -6.737 1.00 0.00 ATOM 278 CB GLU A 34 -8.896 1.163 -8.230 1.00 0.00 ATOM 279 CG GLU A 34 -9.625 2.426 -8.744 1.00 0.00 ATOM 280 CD GLU A 34 -11.024 2.653 -8.140 1.00 0.00 ATOM 281 OE1 GLU A 34 -11.557 1.770 -7.426 1.00 0.00 ATOM 282 OE2 GLU A 34 -11.608 3.734 -8.392 1.00 0.00 ATOM 283 O GLU A 34 -8.888 -1.070 -5.879 1.00 0.00 ATOM 284 C GLU A 34 -8.121 -0.209 -6.313 1.00 0.00 ATOM 285 N PHE A 35 -6.798 -0.381 -6.345 1.00 0.00 ATOM 286 CA PHE A 35 -6.156 -1.645 -5.934 1.00 0.00 ATOM 287 CB PHE A 35 -4.666 -1.566 -6.202 1.00 0.00 ATOM 288 CG PHE A 35 -3.942 -2.844 -5.906 1.00 0.00 ATOM 289 CD1 PHE A 35 -4.105 -3.966 -6.729 1.00 0.00 ATOM 290 CD2 PHE A 35 -3.114 -2.941 -4.794 1.00 0.00 ATOM 291 CE1 PHE A 35 -3.445 -5.168 -6.425 1.00 0.00 ATOM 292 CE2 PHE A 35 -2.454 -4.139 -4.492 1.00 0.00 ATOM 293 CZ PHE A 35 -2.625 -5.243 -5.312 1.00 0.00 ATOM 294 O PHE A 35 -6.804 -2.981 -4.033 1.00 0.00 ATOM 295 C PHE A 35 -6.370 -1.895 -4.434 1.00 0.00 ATOM 296 N ALA A 36 -6.097 -0.892 -3.638 1.00 0.00 ATOM 297 CA ALA A 36 -6.243 -1.022 -2.189 1.00 0.00 ATOM 298 CB ALA A 36 -5.702 0.214 -1.496 1.00 0.00 ATOM 299 O ALA A 36 -7.918 -1.777 -0.641 1.00 0.00 ATOM 300 C ALA A 36 -7.684 -1.245 -1.729 1.00 0.00 ATOM 301 N LYS A 37 -8.712 -0.787 -2.526 1.00 0.00 ATOM 302 CA LYS A 37 -10.111 -0.960 -2.160 1.00 0.00 ATOM 303 CB LYS A 37 -11.034 -0.015 -2.925 1.00 0.00 ATOM 304 CG LYS A 37 -10.912 1.442 -2.538 1.00 0.00 ATOM 305 CD LYS A 37 -11.141 2.396 -3.698 1.00 0.00 ATOM 306 CE LYS A 37 -12.506 3.036 -3.644 1.00 0.00 ATOM 307 NZ LYS A 37 -12.864 3.714 -4.934 1.00 0.00 ATOM 308 O LYS A 37 -11.451 -2.817 -1.591 1.00 0.00 ATOM 309 C LYS A 37 -10.381 -2.434 -2.052 1.00 0.00 ATOM 310 N GLN A 38 -9.388 -3.305 -2.496 1.00 0.00 ATOM 311 CA GLN A 38 -9.562 -4.718 -2.432 1.00 0.00 ATOM 312 CB GLN A 38 -9.771 -5.291 -3.875 1.00 0.00 ATOM 313 CG GLN A 38 -10.985 -4.710 -4.600 1.00 0.00 ATOM 314 CD GLN A 38 -12.285 -4.884 -3.839 1.00 0.00 ATOM 315 OE1 GLN A 38 -13.111 -3.959 -3.769 1.00 0.00 ATOM 316 NE2 GLN A 38 -12.451 -6.034 -3.227 1.00 0.00 ATOM 317 O GLN A 38 -8.763 -6.669 -1.239 1.00 0.00 ATOM 318 C GLN A 38 -8.580 -5.496 -1.576 1.00 0.00 ATOM 319 N TRP A 39 -7.561 -4.795 -1.090 1.00 0.00 ATOM 320 CA TRP A 39 -6.544 -5.409 -0.255 1.00 0.00 ATOM 321 CB TRP A 39 -5.343 -4.460 -0.161 1.00 0.00 ATOM 322 CG TRP A 39 -4.320 -4.841 0.850 1.00 0.00 ATOM 323 CD1 TRP A 39 -3.350 -5.795 0.720 1.00 0.00 ATOM 324 CD2 TRP A 39 -4.145 -4.262 2.146 1.00 0.00 ATOM 325 CE2 TRP A 39 -3.045 -4.910 2.749 1.00 0.00 ATOM 326 CE3 TRP A 39 -4.811 -3.256 2.859 1.00 0.00 ATOM 327 NE1 TRP A 39 -2.579 -5.842 1.857 1.00 0.00 ATOM 328 CZ2 TRP A 39 -2.593 -4.586 4.030 1.00 0.00 ATOM 329 CZ3 TRP A 39 -4.364 -2.931 4.133 1.00 0.00 ATOM 330 CH2 TRP A 39 -3.263 -3.595 4.708 1.00 0.00 ATOM 331 O TRP A 39 -6.805 -6.709 1.765 1.00 0.00 ATOM 332 C TRP A 39 -7.091 -5.669 1.164 1.00 0.00 ATOM 333 N LEU A 40 -7.858 -4.739 1.685 1.00 0.00 ATOM 334 CA LEU A 40 -8.472 -4.934 2.996 1.00 0.00 ATOM 335 CB LEU A 40 -9.291 -3.700 3.380 1.00 0.00 ATOM 336 CG LEU A 40 -8.497 -2.427 3.681 1.00 0.00 ATOM 337 CD1 LEU A 40 -9.432 -1.241 3.866 1.00 0.00 ATOM 338 CD2 LEU A 40 -7.680 -2.593 4.953 1.00 0.00 ATOM 339 O LEU A 40 -9.401 -6.966 3.889 1.00 0.00 ATOM 340 C LEU A 40 -9.370 -6.165 2.951 1.00 0.00 ATOM 341 N SER A 41 -10.067 -6.298 1.840 1.00 0.00 ATOM 342 CA SER A 41 -10.961 -7.433 1.652 1.00 0.00 ATOM 343 CB SER A 41 -11.630 -7.341 0.260 1.00 0.00 ATOM 344 OG SER A 41 -12.417 -6.169 0.147 1.00 0.00 ATOM 345 O SER A 41 -10.677 -9.694 2.347 1.00 0.00 ATOM 346 C SER A 41 -10.205 -8.757 1.705 1.00 0.00 ATOM 347 N SER A 42 -9.015 -8.799 1.124 1.00 0.00 ATOM 348 CA SER A 42 -8.259 -10.051 1.051 1.00 0.00 ATOM 349 CB SER A 42 -7.030 -9.776 0.184 1.00 0.00 ATOM 350 OG SER A 42 -7.404 -9.452 -1.143 1.00 0.00 ATOM 351 O SER A 42 -7.425 -11.723 2.543 1.00 0.00 ATOM 352 C SER A 42 -7.772 -10.552 2.408 1.00 0.00 ATOM 353 N ILE A 43 -7.644 -9.649 3.378 1.00 0.00 ATOM 354 CA ILE A 43 -7.161 -10.031 4.701 1.00 0.00 ATOM 355 CB ILE A 43 -5.814 -9.111 4.900 1.00 0.00 ATOM 356 CG1 ILE A 43 -4.779 -9.372 3.807 1.00 0.00 ATOM 357 CG2 ILE A 43 -5.224 -9.354 6.284 1.00 0.00 ATOM 358 CD1 ILE A 43 -3.608 -8.405 3.835 1.00 0.00 ATOM 359 O ILE A 43 -8.031 -10.646 6.827 1.00 0.00 ATOM 360 C ILE A 43 -8.284 -10.315 5.671 1.00 0.00 ATOM 361 N GLY A 44 -9.523 -10.213 5.199 1.00 0.00 ATOM 362 CA GLY A 44 -10.652 -10.436 6.082 1.00 0.00 ATOM 363 O GLY A 44 -11.131 -9.548 8.246 1.00 0.00 ATOM 364 C GLY A 44 -10.742 -9.321 7.104 1.00 0.00 ATOM 365 N GLU A 45 -10.350 -8.114 6.712 1.00 0.00 ATOM 366 CA GLU A 45 -10.376 -6.974 7.621 1.00 0.00 ATOM 367 CB GLU A 45 -9.283 -5.969 7.251 1.00 0.00 ATOM 368 CG GLU A 45 -7.868 -6.498 7.428 1.00 0.00 ATOM 369 CD GLU A 45 -6.814 -5.505 6.977 1.00 0.00 ATOM 370 OE1 GLU A 45 -6.832 -4.356 7.466 1.00 0.00 ATOM 371 OE2 GLU A 45 -5.970 -5.877 6.136 1.00 0.00 ATOM 372 O GLU A 45 -12.495 -6.410 6.644 1.00 0.00 ATOM 373 C GLU A 45 -11.733 -6.282 7.600 1.00 0.00 ATOM 374 N GLU A 46 -12.066 -5.582 8.725 1.00 0.00 ATOM 375 CA GLU A 46 -13.327 -4.864 8.810 1.00 0.00 ATOM 376 CB GLU A 46 -14.224 -5.458 9.900 1.00 0.00 ATOM 377 CG GLU A 46 -14.716 -6.865 9.603 1.00 0.00 ATOM 378 CD GLU A 46 -15.640 -7.399 10.679 1.00 0.00 ATOM 379 OE1 GLU A 46 -15.860 -6.685 11.681 1.00 0.00 ATOM 380 OE2 GLU A 46 -16.143 -8.531 10.522 1.00 0.00 ATOM 381 O GLU A 46 -12.101 -3.113 9.895 1.00 0.00 ATOM 382 C GLU A 46 -13.087 -3.416 9.205 1.00 0.00 ATOM 383 N GLY A 47 -13.962 -2.551 8.677 1.00 0.00 ATOM 384 CA GLY A 47 -13.833 -1.133 8.984 1.00 0.00 ATOM 385 O GLY A 47 -15.882 -0.983 10.190 1.00 0.00 ATOM 386 C GLY A 47 -14.677 -0.729 10.178 1.00 0.00 ATOM 387 N ALA A 48 -14.101 -0.117 11.180 1.00 0.00 ATOM 388 CA ALA A 48 -14.850 0.261 12.376 1.00 0.00 ATOM 389 CB ALA A 48 -14.687 -0.846 13.406 1.00 0.00 ATOM 390 O ALA A 48 -13.127 1.904 12.693 1.00 0.00 ATOM 391 C ALA A 48 -14.260 1.518 12.988 1.00 0.00 ATOM 392 N THR A 49 -15.015 2.123 13.840 1.00 0.00 ATOM 393 CA THR A 49 -14.568 3.309 14.558 1.00 0.00 ATOM 394 CB THR A 49 -15.392 4.545 14.147 1.00 0.00 ATOM 395 CG2 THR A 49 -14.858 5.792 14.836 1.00 0.00 ATOM 396 OG1 THR A 49 -15.308 4.725 12.727 1.00 0.00 ATOM 397 O THR A 49 -15.833 2.974 16.572 1.00 0.00 ATOM 398 C THR A 49 -14.720 3.079 16.055 1.00 0.00 ATOM 399 N VAL A 50 -13.590 2.942 16.734 1.00 0.00 ATOM 400 CA VAL A 50 -13.596 2.731 18.173 1.00 0.00 ATOM 401 CB VAL A 50 -12.229 2.222 18.667 1.00 0.00 ATOM 402 CG1 VAL A 50 -12.231 2.076 20.181 1.00 0.00 ATOM 403 CG2 VAL A 50 -11.913 0.867 18.053 1.00 0.00 ATOM 404 O VAL A 50 -13.385 5.101 18.421 1.00 0.00 ATOM 405 C VAL A 50 -13.925 4.067 18.824 1.00 0.00 ATOM 406 N THR A 51 -14.842 4.060 19.790 1.00 0.00 ATOM 407 CA THR A 51 -15.232 5.289 20.474 1.00 0.00 ATOM 408 CB THR A 51 -16.353 5.031 21.501 1.00 0.00 ATOM 409 CG2 THR A 51 -16.765 6.331 22.176 1.00 0.00 ATOM 410 OG1 THR A 51 -17.492 4.470 20.839 1.00 0.00 ATOM 411 O THR A 51 -13.265 5.189 21.901 1.00 0.00 ATOM 412 C THR A 51 -14.042 5.898 21.231 1.00 0.00 ATOM 413 N SER A 52 -13.878 7.304 21.120 1.00 0.00 ATOM 414 CA SER A 52 -12.750 8.000 21.712 1.00 0.00 ATOM 415 CB SER A 52 -11.980 7.213 22.701 1.00 0.00 ATOM 416 OG SER A 52 -11.284 6.085 22.140 1.00 0.00 ATOM 417 O SER A 52 -11.103 9.420 20.696 1.00 0.00 ATOM 418 C SER A 52 -11.857 8.452 20.574 1.00 0.00 ATOM 419 N GLU A 53 -11.976 7.742 19.450 1.00 0.00 ATOM 420 CA GLU A 53 -11.236 8.035 18.225 1.00 0.00 ATOM 421 CB GLU A 53 -10.471 6.786 17.764 1.00 0.00 ATOM 422 CG GLU A 53 -9.508 6.208 18.785 1.00 0.00 ATOM 423 CD GLU A 53 -8.297 7.070 19.023 1.00 0.00 ATOM 424 OE1 GLU A 53 -7.745 7.734 18.125 1.00 0.00 ATOM 425 OE2 GLU A 53 -7.823 7.080 20.182 1.00 0.00 ATOM 426 O GLU A 53 -13.400 8.358 17.273 1.00 0.00 ATOM 427 C GLU A 53 -12.217 8.684 17.265 1.00 0.00 ATOM 428 N GLU A 54 -11.731 9.598 16.440 1.00 0.00 ATOM 429 CA GLU A 54 -12.590 10.250 15.463 1.00 0.00 ATOM 430 CB GLU A 54 -12.551 11.766 15.669 1.00 0.00 ATOM 431 CG GLU A 54 -13.060 12.223 17.026 1.00 0.00 ATOM 432 CD GLU A 54 -12.904 13.716 17.237 1.00 0.00 ATOM 433 OE1 GLU A 54 -12.337 14.385 16.347 1.00 0.00 ATOM 434 OE2 GLU A 54 -13.349 14.218 18.289 1.00 0.00 ATOM 435 O GLU A 54 -11.972 10.806 13.217 1.00 0.00 ATOM 436 C GLU A 54 -12.109 9.922 14.061 1.00 0.00 ATOM 437 N CYS A 55 -11.858 8.637 13.821 1.00 0.00 ATOM 438 CA CYS A 55 -11.385 8.158 12.528 1.00 0.00 ATOM 439 CB CYS A 55 -9.868 8.329 12.415 1.00 0.00 ATOM 440 SG CYS A 55 -9.174 7.803 10.832 1.00 0.00 ATOM 441 O CYS A 55 -11.974 6.024 13.436 1.00 0.00 ATOM 442 C CYS A 55 -11.763 6.689 12.417 1.00 0.00 ATOM 443 N ARG A 56 -11.963 6.216 11.188 1.00 0.00 ATOM 444 CA ARG A 56 -12.307 4.817 10.938 1.00 0.00 ATOM 445 CB ARG A 56 -13.102 4.737 9.622 1.00 0.00 ATOM 446 CG ARG A 56 -13.496 3.307 9.316 1.00 0.00 ATOM 447 CD ARG A 56 -14.413 3.123 8.121 1.00 0.00 ATOM 448 NE ARG A 56 -14.005 3.686 6.868 1.00 0.00 ATOM 449 CZ ARG A 56 -14.402 4.815 6.276 1.00 0.00 ATOM 450 NH1 ARG A 56 -15.319 5.593 6.855 1.00 0.00 ATOM 451 NH2 ARG A 56 -13.890 5.144 5.099 1.00 0.00 ATOM 452 O ARG A 56 -10.167 4.465 9.883 1.00 0.00 ATOM 453 C ARG A 56 -11.061 3.995 10.585 1.00 0.00 ATOM 454 N PHE A 57 -11.042 2.737 10.997 1.00 0.00 ATOM 455 CA PHE A 57 -9.888 1.882 10.747 1.00 0.00 ATOM 456 CB PHE A 57 -9.109 1.739 12.057 1.00 0.00 ATOM 457 CG PHE A 57 -8.621 3.044 12.617 1.00 0.00 ATOM 458 CD1 PHE A 57 -9.375 3.740 13.547 1.00 0.00 ATOM 459 CD2 PHE A 57 -7.409 3.577 12.214 1.00 0.00 ATOM 460 CE1 PHE A 57 -8.926 4.941 14.063 1.00 0.00 ATOM 461 CE2 PHE A 57 -6.961 4.778 12.729 1.00 0.00 ATOM 462 CZ PHE A 57 -7.711 5.460 13.650 1.00 0.00 ATOM 463 O PHE A 57 -11.314 -0.036 10.737 1.00 0.00 ATOM 464 C PHE A 57 -10.266 0.466 10.343 1.00 0.00 ATOM 465 N CYS A 58 -9.323 -0.227 9.607 1.00 0.00 ATOM 466 CA CYS A 58 -9.607 -1.610 9.259 1.00 0.00 ATOM 467 CB CYS A 58 -9.269 -1.824 7.782 1.00 0.00 ATOM 468 SG CYS A 58 -10.218 -0.789 6.640 1.00 0.00 ATOM 469 O CYS A 58 -7.733 -2.045 10.641 1.00 0.00 ATOM 470 C CYS A 58 -8.749 -2.505 10.124 1.00 0.00 ATOM 471 N HIS A 59 -9.336 -3.591 10.606 1.00 0.00 ATOM 472 CA HIS A 59 -8.597 -4.508 11.453 1.00 0.00 ATOM 473 CB HIS A 59 -8.967 -4.420 12.920 1.00 0.00 ATOM 474 CG HIS A 59 -10.394 -4.654 13.292 1.00 0.00 ATOM 475 CD2 HIS A 59 -11.423 -3.774 13.386 1.00 0.00 ATOM 476 ND1 HIS A 59 -10.924 -5.881 13.629 1.00 0.00 ATOM 477 CE1 HIS A 59 -12.215 -5.742 13.915 1.00 0.00 ATOM 478 NE2 HIS A 59 -12.541 -4.463 13.774 1.00 0.00 ATOM 479 O HIS A 59 -10.165 -6.143 10.724 1.00 0.00 ATOM 480 C HIS A 59 -9.059 -5.924 11.203 1.00 0.00 ATOM 481 N SER A 60 -8.263 -6.873 11.668 1.00 0.00 ATOM 482 CA SER A 60 -8.557 -8.291 11.556 1.00 0.00 ATOM 483 CB SER A 60 -7.781 -8.891 10.382 1.00 0.00 ATOM 484 OG SER A 60 -6.383 -8.835 10.615 1.00 0.00 ATOM 485 O SER A 60 -7.255 -8.233 13.550 1.00 0.00 ATOM 486 C SER A 60 -8.100 -8.838 12.893 1.00 0.00 ATOM 487 N GLN A 61 -8.649 -9.971 13.306 1.00 0.00 ATOM 488 CA GLN A 61 -8.270 -10.545 14.592 1.00 0.00 ATOM 489 CB GLN A 61 -9.409 -11.398 15.155 1.00 0.00 ATOM 490 CG GLN A 61 -10.687 -10.624 15.431 1.00 0.00 ATOM 491 CD GLN A 61 -11.802 -11.509 15.953 1.00 0.00 ATOM 492 OE1 GLN A 61 -11.609 -12.704 16.173 1.00 0.00 ATOM 493 NE2 GLN A 61 -12.975 -10.920 16.155 1.00 0.00 ATOM 494 O GLN A 61 -6.571 -11.928 15.555 1.00 0.00 ATOM 495 C GLN A 61 -7.049 -11.441 14.531 1.00 0.00 ATOM 496 N LYS A 62 -6.566 -11.687 13.323 1.00 0.00 ATOM 497 CA LYS A 62 -5.415 -12.547 13.146 1.00 0.00 ATOM 498 CB LYS A 62 -5.228 -12.896 11.668 1.00 0.00 ATOM 499 CG LYS A 62 -6.331 -13.770 11.092 1.00 0.00 ATOM 500 CD LYS A 62 -6.065 -14.104 9.634 1.00 0.00 ATOM 501 CE LYS A 62 -7.166 -14.979 9.057 1.00 0.00 ATOM 502 NZ LYS A 62 -6.914 -15.323 7.631 1.00 0.00 ATOM 503 O LYS A 62 -3.955 -10.667 13.472 1.00 0.00 ATOM 504 C LYS A 62 -4.127 -11.880 13.609 1.00 0.00 ATOM 505 N ALA A 63 -3.223 -12.662 14.220 1.00 0.00 ATOM 506 CA ALA A 63 -1.956 -12.087 14.675 1.00 0.00 ATOM 507 CB ALA A 63 -1.159 -13.121 15.456 1.00 0.00 ATOM 508 O ALA A 63 -1.533 -11.976 12.320 1.00 0.00 ATOM 509 C ALA A 63 -1.195 -11.608 13.443 1.00 0.00 ATOM 510 N PRO A 64 -0.191 -10.740 13.632 1.00 0.00 ATOM 511 CA PRO A 64 0.587 -10.199 12.511 1.00 0.00 ATOM 512 CB PRO A 64 1.667 -9.391 13.211 1.00 0.00 ATOM 513 CG PRO A 64 0.937 -8.866 14.420 1.00 0.00 ATOM 514 CD PRO A 64 0.201 -10.101 14.900 1.00 0.00 ATOM 515 O PRO A 64 1.301 -10.914 10.343 1.00 0.00 ATOM 516 C PRO A 64 1.239 -11.203 11.541 1.00 0.00 ATOM 517 N ASP A 65 1.746 -12.302 12.046 1.00 0.00 ATOM 518 CA ASP A 65 2.369 -13.286 11.149 1.00 0.00 ATOM 519 CB ASP A 65 2.848 -14.499 11.949 1.00 0.00 ATOM 520 CG ASP A 65 4.091 -14.205 12.765 1.00 0.00 ATOM 521 OD1 ASP A 65 4.712 -13.142 12.541 1.00 0.00 ATOM 522 OD2 ASP A 65 4.445 -15.034 13.630 1.00 0.00 ATOM 523 O ASP A 65 1.773 -13.978 8.938 1.00 0.00 ATOM 524 C ASP A 65 1.401 -13.816 10.105 1.00 0.00 ATOM 525 N GLU A 66 0.165 -14.097 10.525 1.00 0.00 ATOM 526 CA GLU A 66 -0.854 -14.615 9.614 1.00 0.00 ATOM 527 CB GLU A 66 -2.146 -14.918 10.377 1.00 0.00 ATOM 528 CG GLU A 66 -2.059 -16.132 11.286 1.00 0.00 ATOM 529 CD GLU A 66 -3.312 -16.330 12.115 1.00 0.00 ATOM 530 OE1 GLU A 66 -4.219 -15.475 12.035 1.00 0.00 ATOM 531 OE2 GLU A 66 -3.387 -17.340 12.847 1.00 0.00 ATOM 532 O GLU A 66 -1.271 -13.937 7.344 1.00 0.00 ATOM 533 C GLU A 66 -1.164 -13.593 8.520 1.00 0.00 ATOM 534 N VAL A 67 -1.290 -12.349 8.914 1.00 0.00 ATOM 535 CA VAL A 67 -1.571 -11.273 7.973 1.00 0.00 ATOM 536 CB VAL A 67 -1.830 -9.917 8.657 1.00 0.00 ATOM 537 CG1 VAL A 67 -1.949 -8.811 7.620 1.00 0.00 ATOM 538 CG2 VAL A 67 -3.122 -9.963 9.459 1.00 0.00 ATOM 539 O VAL A 67 -0.648 -10.868 5.801 1.00 0.00 ATOM 540 C VAL A 67 -0.419 -11.074 6.988 1.00 0.00 ATOM 541 N ILE A 68 0.817 -11.155 7.460 1.00 0.00 ATOM 542 CA ILE A 68 1.960 -10.974 6.575 1.00 0.00 ATOM 543 CB ILE A 68 3.283 -10.939 7.362 1.00 0.00 ATOM 544 CG1 ILE A 68 3.349 -9.684 8.236 1.00 0.00 ATOM 545 CG2 ILE A 68 4.469 -10.926 6.410 1.00 0.00 ATOM 546 CD1 ILE A 68 4.485 -9.695 9.235 1.00 0.00 ATOM 547 O ILE A 68 2.230 -11.890 4.375 1.00 0.00 ATOM 548 C ILE A 68 2.018 -12.118 5.562 1.00 0.00 ATOM 549 N GLU A 69 1.800 -13.348 6.017 1.00 0.00 ATOM 550 CA GLU A 69 1.813 -14.483 5.105 1.00 0.00 ATOM 551 CB GLU A 69 1.575 -15.786 5.868 1.00 0.00 ATOM 552 CG GLU A 69 1.635 -17.033 5.002 1.00 0.00 ATOM 553 CD GLU A 69 1.429 -18.307 5.797 1.00 0.00 ATOM 554 OE1 GLU A 69 1.253 -18.216 7.030 1.00 0.00 ATOM 555 OE2 GLU A 69 1.446 -19.398 5.188 1.00 0.00 ATOM 556 O GLU A 69 0.968 -14.609 2.856 1.00 0.00 ATOM 557 C GLU A 69 0.726 -14.361 4.039 1.00 0.00 ATOM 558 N ALA A 70 -0.474 -14.020 4.476 1.00 0.00 ATOM 559 CA ALA A 70 -1.586 -13.891 3.542 1.00 0.00 ATOM 560 CB ALA A 70 -2.849 -13.515 4.301 1.00 0.00 ATOM 561 O ALA A 70 -1.584 -12.966 1.317 1.00 0.00 ATOM 562 C ALA A 70 -1.279 -12.813 2.502 1.00 0.00 ATOM 563 N ILE A 71 -0.663 -11.737 2.959 1.00 0.00 ATOM 564 CA ILE A 71 -0.306 -10.629 2.081 1.00 0.00 ATOM 565 CB ILE A 71 0.164 -9.433 3.070 1.00 0.00 ATOM 566 CG1 ILE A 71 -1.019 -8.862 3.856 1.00 0.00 ATOM 567 CG2 ILE A 71 0.849 -8.334 2.276 1.00 0.00 ATOM 568 CD1 ILE A 71 -0.607 -7.866 4.902 1.00 0.00 ATOM 569 O ILE A 71 0.674 -10.520 -0.099 1.00 0.00 ATOM 570 C ILE A 71 0.723 -11.013 1.028 1.00 0.00 ATOM 571 N LYS A 72 1.665 -11.869 1.401 1.00 0.00 ATOM 572 CA LYS A 72 2.681 -12.316 0.453 1.00 0.00 ATOM 573 CB LYS A 72 3.652 -13.280 1.123 1.00 0.00 ATOM 574 CG LYS A 72 4.753 -13.887 0.215 1.00 0.00 ATOM 575 CD LYS A 72 5.624 -12.825 -0.465 1.00 0.00 ATOM 576 CE LYS A 72 6.764 -13.529 -1.215 1.00 0.00 ATOM 577 NZ LYS A 72 7.623 -12.530 -1.924 1.00 0.00 ATOM 578 O LYS A 72 2.477 -12.865 -1.878 1.00 0.00 ATOM 579 C LYS A 72 2.029 -13.010 -0.736 1.00 0.00 ATOM 580 N GLN A 73 0.996 -13.802 -0.447 1.00 0.00 ATOM 581 CA GLN A 73 0.264 -14.526 -1.483 1.00 0.00 ATOM 582 CB GLN A 73 -0.800 -15.400 -0.888 1.00 0.00 ATOM 583 CG GLN A 73 -0.256 -16.613 -0.188 1.00 0.00 ATOM 584 CD GLN A 73 0.668 -17.446 -1.040 1.00 0.00 ATOM 585 OE1 GLN A 73 0.419 -17.755 -2.156 1.00 0.00 ATOM 586 NE2 GLN A 73 1.834 -17.701 -0.496 1.00 0.00 ATOM 587 O GLN A 73 -0.570 -13.808 -3.607 1.00 0.00 ATOM 588 C GLN A 73 -0.315 -13.495 -2.442 1.00 0.00 ATOM 589 N ASN A 74 -0.621 -12.250 -1.960 1.00 0.00 ATOM 590 CA ASN A 74 -1.146 -11.189 -2.801 1.00 0.00 ATOM 591 CB ASN A 74 -2.111 -10.295 -2.020 1.00 0.00 ATOM 592 CG ASN A 74 -3.373 -11.026 -1.606 1.00 0.00 ATOM 593 ND2 ASN A 74 -3.985 -10.577 -0.513 1.00 0.00 ATOM 594 OD1 ASN A 74 -3.795 -11.980 -2.259 1.00 0.00 ATOM 595 O ASN A 74 -0.424 -9.275 -4.038 1.00 0.00 ATOM 596 C ASN A 74 -0.090 -10.290 -3.433 1.00 0.00 ATOM 597 N GLY A 75 1.182 -10.655 -3.284 1.00 0.00 ATOM 598 CA GLY A 75 2.251 -9.880 -3.897 1.00 0.00 ATOM 599 O GLY A 75 3.610 -7.930 -3.662 1.00 0.00 ATOM 600 C GLY A 75 2.879 -8.759 -3.094 1.00 0.00 ATOM 601 N TYR A 76 2.743 -8.656 -1.713 1.00 0.00 ATOM 602 CA TYR A 76 3.389 -7.629 -0.898 1.00 0.00 ATOM 603 CB TYR A 76 2.357 -6.962 -0.013 1.00 0.00 ATOM 604 CG TYR A 76 1.088 -6.551 -0.729 1.00 0.00 ATOM 605 CD1 TYR A 76 1.129 -5.886 -1.960 1.00 0.00 ATOM 606 CD2 TYR A 76 -0.157 -6.799 -0.159 1.00 0.00 ATOM 607 CE1 TYR A 76 -0.049 -5.474 -2.600 1.00 0.00 ATOM 608 CE2 TYR A 76 -1.328 -6.393 -0.783 1.00 0.00 ATOM 609 CZ TYR A 76 -1.274 -5.726 -2.001 1.00 0.00 ATOM 610 OH TYR A 76 -2.443 -5.286 -2.586 1.00 0.00 ATOM 611 O TYR A 76 4.750 -9.272 0.216 1.00 0.00 ATOM 612 C TYR A 76 4.624 -8.097 -0.146 1.00 0.00 ATOM 613 N PHE A 77 5.537 -7.162 0.086 1.00 0.00 ATOM 614 CA PHE A 77 6.756 -7.449 0.828 1.00 0.00 ATOM 615 CB PHE A 77 7.975 -7.234 -0.070 1.00 0.00 ATOM 616 CG PHE A 77 9.290 -7.384 0.649 1.00 0.00 ATOM 617 CD1 PHE A 77 9.633 -8.595 1.262 1.00 0.00 ATOM 618 CD2 PHE A 77 10.198 -6.325 0.687 1.00 0.00 ATOM 619 CE1 PHE A 77 10.871 -8.753 1.905 1.00 0.00 ATOM 620 CE2 PHE A 77 11.459 -6.480 1.331 1.00 0.00 ATOM 621 CZ PHE A 77 11.781 -7.693 1.933 1.00 0.00 ATOM 622 O PHE A 77 6.331 -5.284 1.763 1.00 0.00 ATOM 623 C PHE A 77 6.895 -6.375 1.902 1.00 0.00 ATOM 624 N ILE A 78 7.436 -6.748 3.045 1.00 0.00 ATOM 625 CA ILE A 78 7.638 -5.791 4.121 1.00 0.00 ATOM 626 CB ILE A 78 7.740 -6.483 5.494 1.00 0.00 ATOM 627 CG1 ILE A 78 6.425 -7.182 5.841 1.00 0.00 ATOM 628 CG2 ILE A 78 8.049 -5.466 6.583 1.00 0.00 ATOM 629 CD1 ILE A 78 6.509 -8.075 7.058 1.00 0.00 ATOM 630 O ILE A 78 9.992 -5.644 3.728 1.00 0.00 ATOM 631 C ILE A 78 8.932 -5.034 3.813 1.00 0.00 ATOM 632 N TYR A 79 8.870 -3.705 3.805 1.00 0.00 ATOM 633 CA TYR A 79 10.052 -2.883 3.545 1.00 0.00 ATOM 634 CB TYR A 79 9.342 -1.426 3.129 1.00 0.00 ATOM 635 CG TYR A 79 10.052 -0.358 2.351 1.00 0.00 ATOM 636 CD1 TYR A 79 9.601 0.017 1.095 1.00 0.00 ATOM 637 CD2 TYR A 79 11.128 0.338 2.903 1.00 0.00 ATOM 638 CE1 TYR A 79 10.219 1.039 0.385 1.00 0.00 ATOM 639 CE2 TYR A 79 11.746 1.355 2.204 1.00 0.00 ATOM 640 CZ TYR A 79 11.286 1.702 0.950 1.00 0.00 ATOM 641 OH TYR A 79 11.891 2.729 0.261 1.00 0.00 ATOM 642 O TYR A 79 11.811 -2.424 5.127 1.00 0.00 ATOM 643 C TYR A 79 10.602 -2.381 4.881 1.00 0.00 ATOM 644 N LYS A 80 9.700 -1.966 5.765 1.00 0.00 ATOM 645 CA LYS A 80 10.106 -1.447 7.059 1.00 0.00 ATOM 646 CB LYS A 80 10.361 0.057 6.933 1.00 0.00 ATOM 647 CG LYS A 80 10.934 0.696 8.186 1.00 0.00 ATOM 648 CD LYS A 80 11.230 2.171 7.967 1.00 0.00 ATOM 649 CE LYS A 80 11.881 2.791 9.194 1.00 0.00 ATOM 650 NZ LYS A 80 12.147 4.243 9.007 1.00 0.00 ATOM 651 O LYS A 80 7.847 -1.830 7.772 1.00 0.00 ATOM 652 C LYS A 80 9.025 -1.672 8.108 1.00 0.00 ATOM 653 N MET A 81 9.451 -1.841 9.355 1.00 0.00 ATOM 654 CA MET A 81 8.542 -2.076 10.478 1.00 0.00 ATOM 655 CB MET A 81 8.064 -3.555 10.453 1.00 0.00 ATOM 656 CG MET A 81 7.312 -4.072 9.264 1.00 0.00 ATOM 657 SD MET A 81 5.620 -3.488 9.166 1.00 0.00 ATOM 658 CE MET A 81 4.816 -4.521 10.428 1.00 0.00 ATOM 659 O MET A 81 10.184 -1.929 12.199 1.00 0.00 ATOM 660 C MET A 81 9.114 -1.510 11.765 1.00 0.00 ATOM 661 N GLU A 82 8.406 -0.557 12.368 1.00 0.00 ATOM 662 CA GLU A 82 8.805 0.036 13.665 1.00 0.00 ATOM 663 CB GLU A 82 8.326 -0.904 14.896 1.00 0.00 ATOM 664 CG GLU A 82 6.893 -1.407 15.003 1.00 0.00 ATOM 665 CD GLU A 82 5.943 -0.352 15.550 1.00 0.00 ATOM 666 OE1 GLU A 82 4.745 -0.665 15.722 1.00 0.00 ATOM 667 OE2 GLU A 82 6.388 0.786 15.812 1.00 0.00 ATOM 668 O GLU A 82 10.989 0.337 14.633 1.00 0.00 ATOM 669 C GLU A 82 10.256 0.525 13.656 1.00 0.00 ATOM 670 N GLY A 83 10.679 1.190 12.505 1.00 0.00 ATOM 671 CA GLY A 83 12.042 1.708 12.378 1.00 0.00 ATOM 672 O GLY A 83 14.269 1.182 11.722 1.00 0.00 ATOM 673 C GLY A 83 13.123 0.770 11.904 1.00 0.00 ATOM 674 N CYS A 84 12.825 -0.478 11.704 1.00 0.00 ATOM 675 CA CYS A 84 13.771 -1.487 11.231 1.00 0.00 ATOM 676 CB CYS A 84 13.788 -2.654 12.189 1.00 0.00 ATOM 677 SG CYS A 84 14.357 -2.190 13.832 1.00 0.00 ATOM 678 O CYS A 84 12.228 -1.681 9.425 1.00 0.00 ATOM 679 C CYS A 84 13.341 -1.968 9.863 1.00 0.00 ATOM 680 N ASN A 85 14.276 -2.595 9.152 1.00 0.00 ATOM 681 CA ASN A 85 14.042 -3.138 7.814 1.00 0.00 ATOM 682 CB ASN A 85 14.373 -4.819 8.468 1.00 0.00 ATOM 683 CG ASN A 85 13.021 -5.251 9.020 1.00 0.00 ATOM 684 ND2 ASN A 85 13.042 -6.131 10.003 1.00 0.00 ATOM 685 OD1 ASN A 85 11.986 -4.811 8.514 1.00 0.00 ATOM 686 O ASN A 85 12.555 -2.547 6.026 1.00 0.00 ATOM 687 C ASN A 85 13.398 -2.171 6.847 1.00 0.00 ENDMDL EXPDTA 2hfqA MODEL 2 REMARK 44 REMARK 44 model 2 is called 2hfqA ATOM 1 N MET A 1 14.322 -0.371 -9.745 1.00 0.00 ATOM 2 CA MET A 1 12.866 -0.201 -9.543 1.00 0.00 ATOM 3 CB MET A 1 12.203 -1.565 -9.334 1.00 0.00 ATOM 4 CG MET A 1 10.690 -1.510 -9.228 1.00 0.00 ATOM 5 SD MET A 1 9.957 -3.150 -9.077 1.00 0.00 ATOM 6 CE MET A 1 8.221 -2.732 -8.989 1.00 0.00 ATOM 7 O MET A 1 13.230 0.524 -7.289 1.00 0.00 ATOM 8 C MET A 1 12.616 0.700 -8.341 1.00 0.00 ATOM 9 N GLN A 2 11.730 1.672 -8.499 1.00 0.00 ATOM 10 CA GLN A 2 11.443 2.613 -7.428 1.00 0.00 ATOM 11 CB GLN A 2 11.383 4.051 -7.964 1.00 0.00 ATOM 12 CG GLN A 2 10.333 4.272 -9.045 1.00 0.00 ATOM 13 CD GLN A 2 10.211 5.723 -9.466 1.00 0.00 ATOM 14 OE1 GLN A 2 9.130 6.185 -9.833 1.00 0.00 ATOM 15 NE2 GLN A 2 11.317 6.453 -9.429 1.00 0.00 ATOM 16 O GLN A 2 9.069 2.242 -7.338 1.00 0.00 ATOM 17 C GLN A 2 10.139 2.242 -6.729 1.00 0.00 ATOM 18 N ILE A 3 10.233 1.907 -5.456 1.00 0.00 ATOM 19 CA ILE A 3 9.050 1.568 -4.686 1.00 0.00 ATOM 20 CB ILE A 3 9.370 0.653 -3.486 1.00 0.00 ATOM 21 CG1 ILE A 3 10.562 1.192 -2.685 1.00 0.00 ATOM 22 CG2 ILE A 3 9.632 -0.766 -3.965 1.00 0.00 ATOM 23 CD1 ILE A 3 10.872 0.389 -1.439 1.00 0.00 ATOM 24 O ILE A 3 8.959 3.681 -3.549 1.00 0.00 ATOM 25 C ILE A 3 8.351 2.825 -4.199 1.00 0.00 ATOM 26 N HIS A 4 7.082 2.946 -4.542 1.00 0.00 ATOM 27 CA HIS A 4 6.283 4.074 -4.102 1.00 0.00 ATOM 28 CB HIS A 4 5.205 4.428 -5.135 1.00 0.00 ATOM 29 CG HIS A 4 5.739 4.740 -6.500 1.00 0.00 ATOM 30 CD2 HIS A 4 6.975 5.118 -6.911 1.00 0.00 ATOM 31 ND1 HIS A 4 4.966 4.684 -7.637 1.00 0.00 ATOM 32 CE1 HIS A 4 5.698 5.011 -8.687 1.00 0.00 ATOM 33 NE2 HIS A 4 6.920 5.278 -8.272 1.00 0.00 ATOM 34 O HIS A 4 4.770 2.852 -2.715 1.00 0.00 ATOM 35 C HIS A 4 5.635 3.727 -2.777 1.00 0.00 ATOM 36 N VAL A 5 6.082 4.386 -1.721 1.00 0.00 ATOM 37 CA VAL A 5 5.603 4.100 -0.380 1.00 0.00 ATOM 38 CB VAL A 5 6.667 4.452 0.683 1.00 0.00 ATOM 39 CG1 VAL A 5 6.198 4.057 2.073 1.00 0.00 ATOM 40 CG2 VAL A 5 7.994 3.785 0.350 1.00 0.00 ATOM 41 O VAL A 5 4.355 6.093 0.122 1.00 0.00 ATOM 42 C VAL A 5 4.322 4.875 -0.090 1.00 0.00 ATOM 43 N TYR A 6 3.198 4.174 -0.112 1.00 0.00 ATOM 44 CA TYR A 6 1.916 4.785 0.199 1.00 0.00 ATOM 45 CB TYR A 6 0.845 4.345 -0.800 1.00 0.00 ATOM 46 CG TYR A 6 0.953 5.036 -2.141 1.00 0.00 ATOM 47 CD1 TYR A 6 1.675 4.472 -3.184 1.00 0.00 ATOM 48 CD2 TYR A 6 0.331 6.259 -2.360 1.00 0.00 ATOM 49 CE1 TYR A 6 1.772 5.106 -4.408 1.00 0.00 ATOM 50 CE2 TYR A 6 0.422 6.898 -3.581 1.00 0.00 ATOM 51 CZ TYR A 6 1.144 6.318 -4.601 1.00 0.00 ATOM 52 OH TYR A 6 1.241 6.954 -5.817 1.00 0.00 ATOM 53 O TYR A 6 0.972 3.373 1.897 1.00 0.00 ATOM 54 C TYR A 6 1.485 4.458 1.622 1.00 0.00 ATOM 55 N ASP A 7 1.721 5.406 2.515 1.00 0.00 ATOM 56 CA ASP A 7 1.336 5.286 3.915 1.00 0.00 ATOM 57 CB ASP A 7 1.946 6.452 4.697 1.00 0.00 ATOM 58 CG ASP A 7 1.806 6.312 6.196 1.00 0.00 ATOM 59 OD1 ASP A 7 1.127 7.157 6.817 1.00 0.00 ATOM 60 OD2 ASP A 7 2.397 5.377 6.767 1.00 0.00 ATOM 61 O ASP A 7 -0.824 6.308 3.757 1.00 0.00 ATOM 62 C ASP A 7 -0.185 5.300 4.033 1.00 0.00 ATOM 63 N THR A 8 -0.767 4.179 4.416 1.00 0.00 ATOM 64 CA THR A 8 -2.214 4.051 4.423 1.00 0.00 ATOM 65 CB THR A 8 -2.644 2.787 3.658 1.00 0.00 ATOM 66 CG2 THR A 8 -4.149 2.770 3.431 1.00 0.00 ATOM 67 OG1 THR A 8 -1.970 2.738 2.393 1.00 0.00 ATOM 68 O THR A 8 -2.298 3.242 6.692 1.00 0.00 ATOM 69 C THR A 8 -2.771 4.006 5.845 1.00 0.00 ATOM 70 N TYR A 9 -3.766 4.846 6.102 1.00 0.00 ATOM 71 CA TYR A 9 -4.465 4.848 7.376 1.00 0.00 ATOM 72 CB TYR A 9 -4.739 6.277 7.848 1.00 0.00 ATOM 73 CG TYR A 9 -3.500 7.087 8.156 1.00 0.00 ATOM 74 CD1 TYR A 9 -2.921 7.905 7.194 1.00 0.00 ATOM 75 CD2 TYR A 9 -2.918 7.040 9.415 1.00 0.00 ATOM 76 CE1 TYR A 9 -1.796 8.653 7.479 1.00 0.00 ATOM 77 CE2 TYR A 9 -1.792 7.783 9.706 1.00 0.00 ATOM 78 CZ TYR A 9 -1.236 8.587 8.737 1.00 0.00 ATOM 79 OH TYR A 9 -0.115 9.328 9.028 1.00 0.00 ATOM 80 O TYR A 9 -6.700 4.547 6.565 1.00 0.00 ATOM 81 C TYR A 9 -5.790 4.103 7.258 1.00 0.00 ATOM 82 N VAL A 10 -5.879 2.960 7.915 1.00 0.00 ATOM 83 CA VAL A 10 -7.127 2.217 7.973 1.00 0.00 ATOM 84 CB VAL A 10 -6.972 0.819 7.328 1.00 0.00 ATOM 85 CG1 VAL A 10 -8.188 -0.053 7.596 1.00 0.00 ATOM 86 CG2 VAL A 10 -6.740 0.954 5.831 1.00 0.00 ATOM 87 O VAL A 10 -6.973 1.388 10.221 1.00 0.00 ATOM 88 C VAL A 10 -7.580 2.093 9.424 1.00 0.00 ATOM 89 N LYS A 11 -8.645 2.795 9.765 1.00 0.00 ATOM 90 CA LYS A 11 -9.099 2.866 11.145 1.00 0.00 ATOM 91 CB LYS A 11 -9.858 4.173 11.381 1.00 0.00 ATOM 92 CG LYS A 11 -9.014 5.420 11.173 1.00 0.00 ATOM 93 CD LYS A 11 -9.863 6.676 11.260 1.00 0.00 ATOM 94 CE LYS A 11 -9.022 7.935 11.135 1.00 0.00 ATOM 95 NZ LYS A 11 -8.122 8.127 12.303 1.00 0.00 ATOM 96 O LYS A 11 -11.149 1.619 11.098 1.00 0.00 ATOM 97 C LYS A 11 -9.989 1.685 11.508 1.00 0.00 ATOM 98 N ALA A 12 -9.434 0.748 12.262 1.00 0.00 ATOM 99 CA ALA A 12 -10.225 -0.317 12.854 1.00 0.00 ATOM 100 CB ALA A 12 -9.364 -1.542 13.128 1.00 0.00 ATOM 101 O ALA A 12 -10.346 1.139 14.750 1.00 0.00 ATOM 102 C ALA A 12 -10.865 0.203 14.135 1.00 0.00 ATOM 103 N LYS A 13 -11.981 -0.384 14.534 1.00 0.00 ATOM 104 CA LYS A 13 -12.726 0.127 15.674 1.00 0.00 ATOM 105 CB LYS A 13 -14.112 -0.518 15.750 1.00 0.00 ATOM 106 CG LYS A 13 -14.964 0.026 16.883 1.00 0.00 ATOM 107 CD LYS A 13 -16.300 -0.686 16.979 1.00 0.00 ATOM 108 CE LYS A 13 -17.121 -0.162 18.147 1.00 0.00 ATOM 109 NZ LYS A 13 -16.409 -0.322 19.443 1.00 0.00 ATOM 110 O LYS A 13 -11.517 0.850 17.615 1.00 0.00 ATOM 111 C LYS A 13 -11.975 -0.102 16.984 1.00 0.00 ATOM 112 N ASP A 14 -11.829 -1.358 17.379 1.00 0.00 ATOM 113 CA ASP A 14 -11.223 -1.674 18.670 1.00 0.00 ATOM 114 CB ASP A 14 -12.214 -2.422 19.571 1.00 0.00 ATOM 115 CG ASP A 14 -12.552 -3.808 19.059 1.00 0.00 ATOM 116 OD1 ASP A 14 -13.474 -3.931 18.228 1.00 0.00 ATOM 117 OD2 ASP A 14 -11.904 -4.785 19.491 1.00 0.00 ATOM 118 O ASP A 14 -9.207 -2.686 19.459 1.00 0.00 ATOM 119 C ASP A 14 -9.957 -2.500 18.504 1.00 0.00 ATOM 120 N GLY A 15 -9.728 -3.004 17.298 1.00 0.00 ATOM 121 CA GLY A 15 -8.523 -3.769 17.037 1.00 0.00 ATOM 122 O GLY A 15 -6.567 -2.963 18.149 1.00 0.00 ATOM 123 C GLY A 15 -7.283 -2.906 17.149 1.00 0.00 ATOM 124 N HIS A 16 -7.042 -2.109 16.116 1.00 0.00 ATOM 125 CA HIS A 16 -5.944 -1.146 16.099 1.00 0.00 ATOM 126 CB HIS A 16 -4.570 -1.827 16.280 1.00 0.00 ATOM 127 CG HIS A 16 -4.313 -3.007 15.379 1.00 0.00 ATOM 128 CD2 HIS A 16 -4.340 -3.127 14.031 1.00 0.00 ATOM 129 ND1 HIS A 16 -3.966 -4.249 15.860 1.00 0.00 ATOM 130 CE1 HIS A 16 -3.796 -5.081 14.850 1.00 0.00 ATOM 131 NE2 HIS A 16 -4.017 -4.427 13.728 1.00 0.00 ATOM 132 O HIS A 16 -6.366 -0.890 13.761 1.00 0.00 ATOM 133 C HIS A 16 -5.972 -0.359 14.798 1.00 0.00 ATOM 134 N VAL A 17 -5.596 0.911 14.861 1.00 0.00 ATOM 135 CA VAL A 17 -5.421 1.703 13.658 1.00 0.00 ATOM 136 CB VAL A 17 -4.961 3.144 13.973 1.00 0.00 ATOM 137 CG1 VAL A 17 -4.827 3.960 12.695 1.00 0.00 ATOM 138 CG2 VAL A 17 -5.926 3.814 14.938 1.00 0.00 ATOM 139 O VAL A 17 -3.222 0.906 13.110 1.00 0.00 ATOM 140 C VAL A 17 -4.396 1.031 12.758 1.00 0.00 ATOM 141 N MET A 18 -4.856 0.585 11.607 1.00 0.00 ATOM 142 CA MET A 18 -4.016 -0.123 10.670 1.00 0.00 ATOM 143 CB MET A 18 -4.875 -0.960 9.722 1.00 0.00 ATOM 144 CG MET A 18 -5.473 -2.193 10.371 1.00 0.00 ATOM 145 SD MET A 18 -4.230 -3.449 10.708 1.00 0.00 ATOM 146 CE MET A 18 -3.728 -3.847 9.038 1.00 0.00 ATOM 147 O MET A 18 -3.593 1.395 8.865 1.00 0.00 ATOM 148 C MET A 18 -3.171 0.862 9.891 1.00 0.00 ATOM 149 N HIS A 19 -1.997 1.138 10.421 1.00 0.00 ATOM 150 CA HIS A 19 -1.067 2.039 9.781 1.00 0.00 ATOM 151 CB HIS A 19 -0.401 2.946 10.819 1.00 0.00 ATOM 152 CG HIS A 19 0.343 4.101 10.229 1.00 0.00 ATOM 153 CD2 HIS A 19 -0.000 4.957 9.243 1.00 0.00 ATOM 154 ND1 HIS A 19 1.578 4.511 10.672 1.00 0.00 ATOM 155 CE1 HIS A 19 1.959 5.568 9.986 1.00 0.00 ATOM 156 NE2 HIS A 19 1.019 5.860 9.109 1.00 0.00 ATOM 157 O HIS A 19 0.948 0.757 9.618 1.00 0.00 ATOM 158 C HIS A 19 -0.028 1.225 9.033 1.00 0.00 ATOM 159 N PHE A 20 -0.266 1.024 7.755 1.00 0.00 ATOM 160 CA PHE A 20 0.614 0.210 6.939 1.00 0.00 ATOM 161 CB PHE A 20 -0.036 -1.147 6.635 1.00 0.00 ATOM 162 CG PHE A 20 -1.367 -1.063 5.934 1.00 0.00 ATOM 163 CD1 PHE A 20 -1.436 -1.000 4.550 1.00 0.00 ATOM 164 CD2 PHE A 20 -2.546 -1.056 6.658 1.00 0.00 ATOM 165 CE1 PHE A 20 -2.655 -0.933 3.905 1.00 0.00 ATOM 166 CE2 PHE A 20 -3.769 -0.987 6.019 1.00 0.00 ATOM 167 CZ PHE A 20 -3.823 -0.925 4.640 1.00 0.00 ATOM 168 O PHE A 20 0.162 1.752 5.175 1.00 0.00 ATOM 169 C PHE A 20 0.950 0.941 5.654 1.00 0.00 ATOM 170 N ASP A 21 2.119 0.671 5.108 1.00 0.00 ATOM 171 CA ASP A 21 2.527 1.297 3.867 1.00 0.00 ATOM 172 CB ASP A 21 3.939 1.880 3.984 1.00 0.00 ATOM 173 CG ASP A 21 4.993 0.849 4.336 1.00 0.00 ATOM 174 OD1 ASP A 21 5.914 0.641 3.524 1.00 0.00 ATOM 175 OD2 ASP A 21 4.919 0.262 5.441 1.00 0.00 ATOM 176 O ASP A 21 2.796 -0.868 2.847 1.00 0.00 ATOM 177 C ASP A 21 2.435 0.306 2.717 1.00 0.00 ATOM 178 N VAL A 22 1.900 0.778 1.604 1.00 0.00 ATOM 179 CA VAL A 22 1.733 -0.046 0.422 1.00 0.00 ATOM 180 CB VAL A 22 0.390 0.256 -0.288 1.00 0.00 ATOM 181 CG1 VAL A 22 0.181 -0.665 -1.484 1.00 0.00 ATOM 182 CG2 VAL A 22 -0.773 0.141 0.688 1.00 0.00 ATOM 183 O VAL A 22 3.039 1.294 -1.070 1.00 0.00 ATOM 184 C VAL A 22 2.877 0.191 -0.550 1.00 0.00 ATOM 185 N PHE A 23 3.683 -0.837 -0.771 1.00 0.00 ATOM 186 CA PHE A 23 4.745 -0.769 -1.757 1.00 0.00 ATOM 187 CB PHE A 23 5.879 -1.750 -1.432 1.00 0.00 ATOM 188 CG PHE A 23 6.637 -1.444 -0.171 1.00 0.00 ATOM 189 CD1 PHE A 23 6.516 -2.263 0.940 1.00 0.00 ATOM 190 CD2 PHE A 23 7.489 -0.353 -0.107 1.00 0.00 ATOM 191 CE1 PHE A 23 7.230 -2.000 2.093 1.00 0.00 ATOM 192 CE2 PHE A 23 8.203 -0.083 1.046 1.00 0.00 ATOM 193 CZ PHE A 23 8.075 -0.906 2.146 1.00 0.00 ATOM 194 O PHE A 23 3.772 -2.233 -3.383 1.00 0.00 ATOM 195 C PHE A 23 4.185 -1.098 -3.129 1.00 0.00 ATOM 196 N THR A 24 4.142 -0.116 -4.008 1.00 0.00 ATOM 197 CA THR A 24 3.669 -0.355 -5.355 1.00 0.00 ATOM 198 CB THR A 24 2.176 0.017 -5.513 1.00 0.00 ATOM 199 CG2 THR A 24 1.948 1.501 -5.270 1.00 0.00 ATOM 200 OG1 THR A 24 1.710 -0.334 -6.825 1.00 0.00 ATOM 201 O THR A 24 5.233 1.343 -6.038 1.00 0.00 ATOM 202 C THR A 24 4.508 0.403 -6.376 1.00 0.00 ATOM 203 N ASP A 25 4.415 -0.038 -7.618 1.00 0.00 ATOM 204 CA ASP A 25 5.119 0.588 -8.727 1.00 0.00 ATOM 205 CB ASP A 25 5.544 -0.493 -9.726 1.00 0.00 ATOM 206 CG ASP A 25 6.153 0.052 -11.003 1.00 0.00 ATOM 207 OD1 ASP A 25 7.303 0.539 -10.967 1.00 0.00 ATOM 208 OD2 ASP A 25 5.493 -0.047 -12.063 1.00 0.00 ATOM 209 O ASP A 25 4.682 2.496 -10.126 1.00 0.00 ATOM 210 C ASP A 25 4.219 1.625 -9.392 1.00 0.00 ATOM 211 N VAL A 26 2.927 1.540 -9.099 1.00 0.00 ATOM 212 CA VAL A 26 1.944 2.456 -9.662 1.00 0.00 ATOM 213 CB VAL A 26 0.510 1.897 -9.512 1.00 0.00 ATOM 214 CG1 VAL A 26 -0.501 2.776 -10.231 1.00 0.00 ATOM 215 CG2 VAL A 26 0.437 0.470 -10.030 1.00 0.00 ATOM 216 O VAL A 26 2.314 3.899 -7.777 1.00 0.00 ATOM 217 C VAL A 26 2.041 3.820 -8.975 1.00 0.00 ATOM 218 N ARG A 27 1.852 4.889 -9.736 1.00 0.00 ATOM 219 CA ARG A 27 1.951 6.240 -9.192 1.00 0.00 ATOM 220 CB ARG A 27 2.793 7.132 -10.112 1.00 0.00 ATOM 221 CG ARG A 27 2.183 7.348 -11.490 1.00 0.00 ATOM 222 CD ARG A 27 3.009 8.315 -12.322 1.00 0.00 ATOM 223 NE ARG A 27 2.456 8.493 -13.665 1.00 0.00 ATOM 224 CZ ARG A 27 2.661 9.569 -14.423 1.00 0.00 ATOM 225 NH1 ARG A 27 3.398 10.579 -13.970 1.00 0.00 ATOM 226 NH2 ARG A 27 2.120 9.635 -15.632 1.00 0.00 ATOM 227 O ARG A 27 0.431 8.082 -8.905 1.00 0.00 ATOM 228 C ARG A 27 0.573 6.859 -8.989 1.00 0.00 ATOM 229 N ASP A 28 -0.431 6.012 -8.875 1.00 0.00 ATOM 230 CA ASP A 28 -1.802 6.483 -8.751 1.00 0.00 ATOM 231 CB ASP A 28 -2.734 5.727 -9.696 1.00 0.00 ATOM 232 CG ASP A 28 -4.147 6.280 -9.666 1.00 0.00 ATOM 233 OD1 ASP A 28 -5.093 5.500 -9.450 1.00 0.00 ATOM 234 OD2 ASP A 28 -4.314 7.504 -9.840 1.00 0.00 ATOM 235 O ASP A 28 -2.307 5.263 -6.744 1.00 0.00 ATOM 236 C ASP A 28 -2.299 6.353 -7.320 1.00 0.00 ATOM 237 N ASP A 29 -2.716 7.478 -6.759 1.00 0.00 ATOM 238 CA ASP A 29 -3.246 7.529 -5.399 1.00 0.00 ATOM 239 CB ASP A 29 -3.457 8.985 -4.973 1.00 0.00 ATOM 240 CG ASP A 29 -3.935 9.857 -6.119 1.00 0.00 ATOM 241 OD1 ASP A 29 -3.104 10.602 -6.681 1.00 0.00 ATOM 242 OD2 ASP A 29 -5.123 9.777 -6.488 1.00 0.00 ATOM 243 O ASP A 29 -4.812 6.105 -4.268 1.00 0.00 ATOM 244 C ASP A 29 -4.551 6.749 -5.285 1.00 0.00 ATOM 245 N LYS A 30 -5.363 6.799 -6.333 1.00 0.00 ATOM 246 CA LYS A 30 -6.604 6.037 -6.373 1.00 0.00 ATOM 247 CB LYS A 30 -7.404 6.391 -7.625 1.00 0.00 ATOM 248 CG LYS A 30 -8.653 5.548 -7.820 1.00 0.00 ATOM 249 CD LYS A 30 -9.374 5.884 -9.120 1.00 0.00 ATOM 250 CE LYS A 30 -8.600 5.436 -10.357 1.00 0.00 ATOM 251 NZ LYS A 30 -7.382 6.258 -10.610 1.00 0.00 ATOM 252 O LYS A 30 -6.961 3.785 -5.625 1.00 0.00 ATOM 253 C LYS A 30 -6.307 4.542 -6.340 1.00 0.00 ATOM 254 N LYS A 31 -5.317 4.127 -7.122 1.00 0.00 ATOM 255 CA LYS A 31 -4.864 2.744 -7.124 1.00 0.00 ATOM 256 CB LYS A 31 -3.778 2.537 -8.183 1.00 0.00 ATOM 257 CG LYS A 31 -4.333 2.286 -9.574 1.00 0.00 ATOM 258 CD LYS A 31 -5.140 0.999 -9.610 1.00 0.00 ATOM 259 CE LYS A 31 -5.776 0.768 -10.968 1.00 0.00 ATOM 260 NZ LYS A 31 -6.548 -0.500 -11.004 1.00 0.00 ATOM 261 O LYS A 31 -4.583 1.208 -5.317 1.00 0.00 ATOM 262 C LYS A 31 -4.353 2.331 -5.753 1.00 0.00 ATOM 263 N ALA A 32 -3.669 3.243 -5.073 1.00 0.00 ATOM 264 CA ALA A 32 -3.210 2.991 -3.712 1.00 0.00 ATOM 265 CB ALA A 32 -2.436 4.183 -3.178 1.00 0.00 ATOM 266 O ALA A 32 -4.353 1.717 -2.028 1.00 0.00 ATOM 267 C ALA A 32 -4.393 2.671 -2.806 1.00 0.00 ATOM 268 N ILE A 33 -5.450 3.469 -2.926 1.00 0.00 ATOM 269 CA ILE A 33 -6.687 3.225 -2.193 1.00 0.00 ATOM 270 CB ILE A 33 -7.729 4.343 -2.445 1.00 0.00 ATOM 271 CG1 ILE A 33 -7.220 5.685 -1.912 1.00 0.00 ATOM 272 CG2 ILE A 33 -9.064 3.986 -1.804 1.00 0.00 ATOM 273 CD1 ILE A 33 -8.192 6.831 -2.113 1.00 0.00 ATOM 274 O ILE A 33 -7.639 1.060 -1.753 1.00 0.00 ATOM 275 C ILE A 33 -7.291 1.885 -2.600 1.00 0.00 ATOM 276 N GLU A 34 -7.395 1.675 -3.905 1.00 0.00 ATOM 277 CA GLU A 34 -8.013 0.478 -4.457 1.00 0.00 ATOM 278 CB GLU A 34 -8.045 0.569 -5.985 1.00 0.00 ATOM 279 CG GLU A 34 -8.735 -0.603 -6.660 1.00 0.00 ATOM 280 CD GLU A 34 -9.070 -0.321 -8.110 1.00 0.00 ATOM 281 OE1 GLU A 34 -10.249 -0.014 -8.399 1.00 0.00 ATOM 282 OE2 GLU A 34 -8.168 -0.401 -8.965 1.00 0.00 ATOM 283 O GLU A 34 -7.924 -1.728 -3.521 1.00 0.00 ATOM 284 C GLU A 34 -7.289 -0.787 -3.999 1.00 0.00 ATOM 285 N PHE A 35 -5.961 -0.796 -4.110 1.00 0.00 ATOM 286 CA PHE A 35 -5.172 -1.964 -3.731 1.00 0.00 ATOM 287 CB PHE A 35 -3.690 -1.767 -4.071 1.00 0.00 ATOM 288 CG PHE A 35 -3.403 -1.686 -5.544 1.00 0.00 ATOM 289 CD1 PHE A 35 -2.362 -0.902 -6.016 1.00 0.00 ATOM 290 CD2 PHE A 35 -4.171 -2.393 -6.457 1.00 0.00 ATOM 291 CE1 PHE A 35 -2.092 -0.824 -7.368 1.00 0.00 ATOM 292 CE2 PHE A 35 -3.905 -2.319 -7.811 1.00 0.00 ATOM 293 CZ PHE A 35 -2.864 -1.534 -8.267 1.00 0.00 ATOM 294 O PHE A 35 -5.408 -3.414 -1.836 1.00 0.00 ATOM 295 C PHE A 35 -5.321 -2.256 -2.245 1.00 0.00 ATOM 296 N ALA A 36 -5.361 -1.198 -1.442 1.00 0.00 ATOM 297 CA ALA A 36 -5.528 -1.339 -0.003 1.00 0.00 ATOM 298 CB ALA A 36 -5.360 0.006 0.688 1.00 0.00 ATOM 299 O ALA A 36 -6.995 -2.833 1.162 1.00 0.00 ATOM 300 C ALA A 36 -6.889 -1.941 0.324 1.00 0.00 ATOM 301 N LYS A 37 -7.925 -1.465 -0.359 1.00 0.00 ATOM 302 CA LYS A 37 -9.282 -1.947 -0.121 1.00 0.00 ATOM 303 CB LYS A 37 -10.302 -1.070 -0.849 1.00 0.00 ATOM 304 CG LYS A 37 -10.329 0.363 -0.341 1.00 0.00 ATOM 305 CD LYS A 37 -11.375 1.200 -1.058 1.00 0.00 ATOM 306 CE LYS A 37 -12.787 0.736 -0.738 1.00 0.00 ATOM 307 NZ LYS A 37 -13.812 1.592 -1.393 1.00 0.00 ATOM 308 O LYS A 37 -10.052 -4.195 0.164 1.00 0.00 ATOM 309 C LYS A 37 -9.432 -3.403 -0.545 1.00 0.00 ATOM 310 N GLN A 38 -8.854 -3.758 -1.691 1.00 0.00 ATOM 311 CA GLN A 38 -8.869 -5.145 -2.152 1.00 0.00 ATOM 312 CB GLN A 38 -8.175 -5.283 -3.512 1.00 0.00 ATOM 313 CG GLN A 38 -8.830 -4.489 -4.632 1.00 0.00 ATOM 314 CD GLN A 38 -8.143 -4.703 -5.968 1.00 0.00 ATOM 315 OE1 GLN A 38 -7.198 -3.997 -6.319 1.00 0.00 ATOM 316 NE2 GLN A 38 -8.614 -5.681 -6.725 1.00 0.00 ATOM 317 O GLN A 38 -8.612 -7.159 -0.860 1.00 0.00 ATOM 318 C GLN A 38 -8.170 -6.040 -1.135 1.00 0.00 ATOM 319 N TRP A 39 -7.080 -5.528 -0.577 1.00 0.00 ATOM 320 CA TRP A 39 -6.312 -6.245 0.428 1.00 0.00 ATOM 321 CB TRP A 39 -4.993 -5.511 0.687 1.00 0.00 ATOM 322 CG TRP A 39 -4.097 -6.206 1.661 1.00 0.00 ATOM 323 CD1 TRP A 39 -3.392 -7.355 1.450 1.00 0.00 ATOM 324 CD2 TRP A 39 -3.798 -5.789 2.995 1.00 0.00 ATOM 325 CE2 TRP A 39 -2.912 -6.737 3.539 1.00 0.00 ATOM 326 CE3 TRP A 39 -4.197 -4.707 3.784 1.00 0.00 ATOM 327 NE1 TRP A 39 -2.681 -7.684 2.575 1.00 0.00 ATOM 328 CZ2 TRP A 39 -2.418 -6.632 4.833 1.00 0.00 ATOM 329 CZ3 TRP A 39 -3.706 -4.605 5.070 1.00 0.00 ATOM 330 CH2 TRP A 39 -2.823 -5.562 5.584 1.00 0.00 ATOM 331 O TRP A 39 -7.135 -7.462 2.331 1.00 0.00 ATOM 332 C TRP A 39 -7.114 -6.391 1.722 1.00 0.00 ATOM 333 N LEU A 40 -7.782 -5.315 2.130 1.00 0.00 ATOM 334 CA LEU A 40 -8.621 -5.336 3.326 1.00 0.00 ATOM 335 CB LEU A 40 -9.235 -3.956 3.579 1.00 0.00 ATOM 336 CG LEU A 40 -8.238 -2.850 3.926 1.00 0.00 ATOM 337 CD1 LEU A 40 -8.959 -1.521 4.089 1.00 0.00 ATOM 338 CD2 LEU A 40 -7.468 -3.202 5.192 1.00 0.00 ATOM 339 O LEU A 40 -9.949 -7.172 4.115 1.00 0.00 ATOM 340 C LEU A 40 -9.725 -6.379 3.200 1.00 0.00 ATOM 341 N SER A 41 -10.404 -6.379 2.058 1.00 0.00 ATOM 342 CA SER A 41 -11.454 -7.354 1.789 1.00 0.00 ATOM 343 CB SER A 41 -12.134 -7.029 0.459 1.00 0.00 ATOM 344 OG SER A 41 -12.667 -5.716 0.468 1.00 0.00 ATOM 345 O SER A 41 -11.573 -9.737 2.088 1.00 0.00 ATOM 346 C SER A 41 -10.886 -8.771 1.753 1.00 0.00 ATOM 347 N SER A 42 -9.623 -8.882 1.361 1.00 0.00 ATOM 348 CA SER A 42 -8.952 -10.168 1.271 1.00 0.00 ATOM 349 CB SER A 42 -7.644 -10.013 0.483 1.00 0.00 ATOM 350 OG SER A 42 -7.006 -11.259 0.264 1.00 0.00 ATOM 351 O SER A 42 -9.039 -11.871 2.965 1.00 0.00 ATOM 352 C SER A 42 -8.679 -10.732 2.667 1.00 0.00 ATOM 353 N ILE A 43 -8.065 -9.922 3.527 1.00 0.00 ATOM 354 CA ILE A 43 -7.687 -10.374 4.864 1.00 0.00 ATOM 355 CB ILE A 43 -6.571 -9.499 5.472 1.00 0.00 ATOM 356 CG1 ILE A 43 -7.003 -8.032 5.530 1.00 0.00 ATOM 357 CG2 ILE A 43 -5.287 -9.652 4.669 1.00 0.00 ATOM 358 CD1 ILE A 43 -5.990 -7.123 6.188 1.00 0.00 ATOM 359 O ILE A 43 -8.890 -11.182 6.780 1.00 0.00 ATOM 360 C ILE A 43 -8.884 -10.412 5.818 1.00 0.00 ATOM 361 N GLY A 44 -9.890 -9.583 5.556 1.00 0.00 ATOM 362 CA GLY A 44 -11.092 -9.598 6.374 1.00 0.00 ATOM 363 O GLY A 44 -12.266 -8.174 7.897 1.00 0.00 ATOM 364 C GLY A 44 -11.289 -8.317 7.164 1.00 0.00 ATOM 365 N GLU A 45 -10.372 -7.377 7.007 1.00 0.00 ATOM 366 CA GLU A 45 -10.449 -6.106 7.717 1.00 0.00 ATOM 367 CB GLU A 45 -9.067 -5.705 8.245 1.00 0.00 ATOM 368 CG GLU A 45 -8.493 -6.707 9.236 1.00 0.00 ATOM 369 CD GLU A 45 -7.234 -6.214 9.923 1.00 0.00 ATOM 370 OE1 GLU A 45 -7.352 -5.455 10.911 1.00 0.00 ATOM 371 OE2 GLU A 45 -6.123 -6.600 9.495 1.00 0.00 ATOM 372 O GLU A 45 -10.522 -3.907 6.737 1.00 0.00 ATOM 373 C GLU A 45 -11.020 -5.028 6.797 1.00 0.00 ATOM 374 N GLU A 46 -12.097 -5.385 6.107 1.00 0.00 ATOM 375 CA GLU A 46 -12.737 -4.507 5.131 1.00 0.00 ATOM 376 CB GLU A 46 -13.647 -5.342 4.225 1.00 0.00 ATOM 377 CG GLU A 46 -14.323 -4.552 3.115 1.00 0.00 ATOM 378 CD GLU A 46 -15.390 -5.357 2.409 1.00 0.00 ATOM 379 OE1 GLU A 46 -15.052 -6.108 1.471 1.00 0.00 ATOM 380 OE2 GLU A 46 -16.571 -5.257 2.800 1.00 0.00 ATOM 381 O GLU A 46 -13.965 -2.436 5.187 1.00 0.00 ATOM 382 C GLU A 46 -13.553 -3.409 5.819 1.00 0.00 ATOM 383 N GLY A 47 -13.772 -3.562 7.119 1.00 0.00 ATOM 384 CA GLY A 47 -14.619 -2.633 7.847 1.00 0.00 ATOM 385 O GLY A 47 -13.716 -1.009 9.351 1.00 0.00 ATOM 386 C GLY A 47 -13.933 -1.323 8.179 1.00 0.00 ATOM 387 N ALA A 48 -13.598 -0.566 7.149 1.00 0.00 ATOM 388 CA ALA A 48 -13.001 0.750 7.309 1.00 0.00 ATOM 389 CB ALA A 48 -11.513 0.631 7.590 1.00 0.00 ATOM 390 O ALA A 48 -13.419 1.061 4.968 1.00 0.00 ATOM 391 C ALA A 48 -13.236 1.594 6.064 1.00 0.00 ATOM 392 N THR A 49 -13.240 2.903 6.239 1.00 0.00 ATOM 393 CA THR A 49 -13.440 3.821 5.131 1.00 0.00 ATOM 394 CB THR A 49 -14.456 4.917 5.507 1.00 0.00 ATOM 395 CG2 THR A 49 -14.770 5.808 4.313 1.00 0.00 ATOM 396 OG1 THR A 49 -15.665 4.308 5.982 1.00 0.00 ATOM 397 O THR A 49 -11.458 5.107 5.544 1.00 0.00 ATOM 398 C THR A 49 -12.117 4.462 4.727 1.00 0.00 ATOM 399 N VAL A 50 -11.723 4.267 3.476 1.00 0.00 ATOM 400 CA VAL A 50 -10.474 4.826 2.976 1.00 0.00 ATOM 401 CB VAL A 50 -9.620 3.768 2.243 1.00 0.00 ATOM 402 CG1 VAL A 50 -8.306 4.372 1.767 1.00 0.00 ATOM 403 CG2 VAL A 50 -9.355 2.570 3.142 1.00 0.00 ATOM 404 O VAL A 50 -11.269 5.808 0.932 1.00 0.00 ATOM 405 C VAL A 50 -10.750 5.992 2.035 1.00 0.00 ATOM 406 N THR A 51 -10.422 7.190 2.488 1.00 0.00 ATOM 407 CA THR A 51 -10.609 8.392 1.695 1.00 0.00 ATOM 408 CB THR A 51 -11.337 9.474 2.512 1.00 0.00 ATOM 409 CG2 THR A 51 -12.735 9.016 2.899 1.00 0.00 ATOM 410 OG1 THR A 51 -10.581 9.775 3.693 1.00 0.00 ATOM 411 O THR A 51 -8.220 8.320 1.473 1.00 0.00 ATOM 412 C THR A 51 -9.261 8.940 1.237 1.00 0.00 ATOM 413 N SER A 52 -9.279 10.108 0.604 1.00 0.00 ATOM 414 CA SER A 52 -8.052 10.777 0.194 1.00 0.00 ATOM 415 CB SER A 52 -8.375 12.000 -0.660 1.00 0.00 ATOM 416 OG SER A 52 -9.070 11.636 -1.840 1.00 0.00 ATOM 417 O SER A 52 -6.035 11.454 1.315 1.00 0.00 ATOM 418 C SER A 52 -7.236 11.198 1.412 1.00 0.00 ATOM 419 N GLU A 53 -7.896 11.264 2.559 1.00 0.00 ATOM 420 CA GLU A 53 -7.242 11.613 3.805 1.00 0.00 ATOM 421 CB GLU A 53 -8.266 12.172 4.783 1.00 0.00 ATOM 422 CG GLU A 53 -8.764 13.549 4.396 1.00 0.00 ATOM 423 CD GLU A 53 -7.657 14.575 4.420 1.00 0.00 ATOM 424 OE1 GLU A 53 -6.998 14.774 3.382 1.00 0.00 ATOM 425 OE2 GLU A 53 -7.430 15.179 5.489 1.00 0.00 ATOM 426 O GLU A 53 -5.527 10.533 5.083 1.00 0.00 ATOM 427 C GLU A 53 -6.550 10.403 4.407 1.00 0.00 ATOM 428 N GLU A 54 -7.105 9.230 4.137 1.00 0.00 ATOM 429 CA GLU A 54 -6.569 7.989 4.671 1.00 0.00 ATOM 430 CB GLU A 54 -7.660 6.921 4.727 1.00 0.00 ATOM 431 CG GLU A 54 -8.905 7.355 5.487 1.00 0.00 ATOM 432 CD GLU A 54 -8.629 7.721 6.933 1.00 0.00 ATOM 433 OE1 GLU A 54 -8.208 8.868 7.190 1.00 0.00 ATOM 434 OE2 GLU A 54 -8.873 6.877 7.819 1.00 0.00 ATOM 435 O GLU A 54 -4.469 6.881 4.318 1.00 0.00 ATOM 436 C GLU A 54 -5.405 7.501 3.817 1.00 0.00 ATOM 437 N CYS A 55 -5.470 7.777 2.521 1.00 0.00 ATOM 438 CA CYS A 55 -4.381 7.431 1.625 1.00 0.00 ATOM 439 CB CYS A 55 -4.900 7.208 0.205 1.00 0.00 ATOM 440 SG CYS A 55 -5.618 8.679 -0.559 1.00 0.00 ATOM 441 O CYS A 55 -3.657 9.718 1.526 1.00 0.00 ATOM 442 C CYS A 55 -3.332 8.535 1.641 1.00 0.00 ATOM 443 N ARG A 56 -2.082 8.149 1.800 1.00 0.00 ATOM 444 CA ARG A 56 -0.995 9.101 1.937 1.00 0.00 ATOM 445 CB ARG A 56 -0.665 9.246 3.426 1.00 0.00 ATOM 446 CG ARG A 56 0.528 10.125 3.750 1.00 0.00 ATOM 447 CD ARG A 56 0.840 10.049 5.233 1.00 0.00 ATOM 448 NE ARG A 56 1.962 10.897 5.621 1.00 0.00 ATOM 449 CZ ARG A 56 2.699 10.685 6.713 1.00 0.00 ATOM 450 NH1 ARG A 56 2.488 9.608 7.462 1.00 0.00 ATOM 451 NH2 ARG A 56 3.656 11.543 7.044 1.00 0.00 ATOM 452 O ARG A 56 0.476 7.425 1.073 1.00 0.00 ATOM 453 C ARG A 56 0.219 8.620 1.153 1.00 0.00 ATOM 454 N PHE A 57 0.945 9.544 0.550 1.00 0.00 ATOM 455 CA PHE A 57 2.160 9.197 -0.168 1.00 0.00 ATOM 456 CB PHE A 57 2.127 9.757 -1.594 1.00 0.00 ATOM 457 CG PHE A 57 3.355 9.434 -2.401 1.00 0.00 ATOM 458 CD1 PHE A 57 3.625 8.130 -2.783 1.00 0.00 ATOM 459 CD2 PHE A 57 4.235 10.434 -2.779 1.00 0.00 ATOM 460 CE1 PHE A 57 4.749 7.829 -3.529 1.00 0.00 ATOM 461 CE2 PHE A 57 5.361 10.140 -3.524 1.00 0.00 ATOM 462 CZ PHE A 57 5.618 8.835 -3.899 1.00 0.00 ATOM 463 O PHE A 57 3.477 10.929 0.831 1.00 0.00 ATOM 464 C PHE A 57 3.374 9.729 0.578 1.00 0.00 ATOM 465 N CYS A 58 4.281 8.837 0.941 1.00 0.00 ATOM 466 CA CYS A 58 5.491 9.235 1.641 1.00 0.00 ATOM 467 CB CYS A 58 6.024 8.083 2.494 1.00 0.00 ATOM 468 SG CYS A 58 4.881 7.528 3.773 1.00 0.00 ATOM 469 O CYS A 58 6.903 10.865 0.589 1.00 0.00 ATOM 470 C CYS A 58 6.557 9.684 0.651 1.00 0.00 ATOM 471 N HIS A 59 7.057 8.737 -0.136 1.00 0.00 ATOM 472 CA HIS A 59 8.145 9.004 -1.067 1.00 0.00 ATOM 473 CB HIS A 59 9.408 9.460 -0.316 1.00 0.00 ATOM 474 CG HIS A 59 9.902 8.475 0.705 1.00 0.00 ATOM 475 CD2 HIS A 59 10.624 7.340 0.562 1.00 0.00 ATOM 476 ND1 HIS A 59 9.646 8.593 2.055 1.00 0.00 ATOM 477 CE1 HIS A 59 10.190 7.575 2.693 1.00 0.00 ATOM 478 NE2 HIS A 59 10.787 6.800 1.811 1.00 0.00 ATOM 479 O HIS A 59 7.832 6.717 -1.715 1.00 0.00 ATOM 480 C HIS A 59 8.464 7.762 -1.882 1.00 0.00 ATOM 481 N SER A 60 9.452 7.889 -2.748 1.00 0.00 ATOM 482 CA SER A 60 9.966 6.759 -3.502 1.00 0.00 ATOM 483 CB SER A 60 9.808 7.009 -5.003 1.00 0.00 ATOM 484 OG SER A 60 8.450 7.246 -5.337 1.00 0.00 ATOM 485 O SER A 60 12.220 7.485 -3.144 1.00 0.00 ATOM 486 C SER A 60 11.432 6.539 -3.147 1.00 0.00 ATOM 487 N GLN A 61 11.792 5.305 -2.827 1.00 0.00 ATOM 488 CA GLN A 61 13.149 5.002 -2.394 1.00 0.00 ATOM 489 CB GLN A 61 13.190 4.818 -0.872 1.00 0.00 ATOM 490 CG GLN A 61 12.254 3.737 -0.352 1.00 0.00 ATOM 491 CD GLN A 61 12.306 3.598 1.157 1.00 0.00 ATOM 492 OE1 GLN A 61 13.118 2.793 1.658 1.00 0.00 ATOM 493 O GLN A 61 12.978 3.142 -3.902 1.00 0.00 ATOM 494 C GLN A 61 13.681 3.755 -3.093 1.00 0.00 ATOM 495 N LYS A 62 14.926 3.401 -2.786 1.00 0.00 ATOM 496 CA LYS A 62 15.544 2.198 -3.333 1.00 0.00 ATOM 497 CB LYS A 62 17.021 2.124 -2.942 1.00 0.00 ATOM 498 CG LYS A 62 17.907 3.081 -3.719 1.00 0.00 ATOM 499 CD LYS A 62 19.360 2.958 -3.295 1.00 0.00 ATOM 500 CE LYS A 62 20.286 3.710 -4.237 1.00 0.00 ATOM 501 NZ LYS A 62 20.241 3.157 -5.617 1.00 0.00 ATOM 502 O LYS A 62 14.295 0.924 -1.732 1.00 0.00 ATOM 503 C LYS A 62 14.814 0.956 -2.848 1.00 0.00 ATOM 504 N ALA A 63 14.793 -0.069 -3.677 1.00 0.00 ATOM 505 CA ALA A 63 14.009 -1.253 -3.390 1.00 0.00 ATOM 506 CB ALA A 63 12.971 -1.454 -4.478 1.00 0.00 ATOM 507 O ALA A 63 15.671 -2.812 -4.144 1.00 0.00 ATOM 508 C ALA A 63 14.883 -2.493 -3.252 1.00 0.00 ATOM 509 N PRO A 64 14.769 -3.192 -2.112 1.00 0.00 ATOM 510 CA PRO A 64 15.434 -4.480 -1.897 1.00 0.00 ATOM 511 CB PRO A 64 15.121 -4.817 -0.432 1.00 0.00 ATOM 512 CG PRO A 64 14.659 -3.538 0.179 1.00 0.00 ATOM 513 CD PRO A 64 14.006 -2.768 -0.931 1.00 0.00 ATOM 514 O PRO A 64 13.729 -5.472 -3.266 1.00 0.00 ATOM 515 C PRO A 64 14.877 -5.561 -2.823 1.00 0.00 ATOM 516 N ASP A 65 15.685 -6.584 -3.090 1.00 0.00 ATOM 517 CA ASP A 65 15.327 -7.655 -4.019 1.00 0.00 ATOM 518 CB ASP A 65 16.398 -8.744 -4.001 1.00 0.00 ATOM 519 CG ASP A 65 17.782 -8.224 -4.324 1.00 0.00 ATOM 520 OD1 ASP A 65 18.498 -7.819 -3.382 1.00 0.00 ATOM 521 OD2 ASP A 65 18.162 -8.228 -5.516 1.00 0.00 ATOM 522 O ASP A 65 13.203 -8.643 -4.550 1.00 0.00 ATOM 523 C ASP A 65 13.980 -8.279 -3.666 1.00 0.00 ATOM 524 N GLU A 66 13.723 -8.394 -2.370 1.00 0.00 ATOM 525 CA GLU A 66 12.490 -8.983 -1.858 1.00 0.00 ATOM 526 CB GLU A 66 12.487 -8.894 -0.331 1.00 0.00 ATOM 527 CG GLU A 66 11.201 -9.364 0.325 1.00 0.00 ATOM 528 CD GLU A 66 11.277 -9.317 1.837 1.00 0.00 ATOM 529 OE1 GLU A 66 10.621 -10.147 2.498 1.00 0.00 ATOM 530 OE2 GLU A 66 12.015 -8.462 2.376 1.00 0.00 ATOM 531 O GLU A 66 10.386 -8.953 -3.025 1.00 0.00 ATOM 532 C GLU A 66 11.247 -8.299 -2.432 1.00 0.00 ATOM 533 N VAL A 67 11.161 -6.983 -2.275 1.00 0.00 ATOM 534 CA VAL A 67 9.974 -6.251 -2.705 1.00 0.00 ATOM 535 CB VAL A 67 9.909 -4.826 -2.108 1.00 0.00 ATOM 536 CG1 VAL A 67 9.946 -4.880 -0.591 1.00 0.00 ATOM 537 CG2 VAL A 67 11.032 -3.952 -2.641 1.00 0.00 ATOM 538 O VAL A 67 8.804 -6.039 -4.783 1.00 0.00 ATOM 539 C VAL A 67 9.891 -6.178 -4.225 1.00 0.00 ATOM 540 N ILE A 68 11.043 -6.284 -4.888 1.00 0.00 ATOM 541 CA ILE A 68 11.087 -6.308 -6.347 1.00 0.00 ATOM 542 CB ILE A 68 12.529 -6.477 -6.881 1.00 0.00 ATOM 543 CG1 ILE A 68 13.430 -5.342 -6.389 1.00 0.00 ATOM 544 CG2 ILE A 68 12.536 -6.537 -8.403 1.00 0.00 ATOM 545 CD1 ILE A 68 12.965 -3.968 -6.811 1.00 0.00 ATOM 546 O ILE A 68 9.376 -7.271 -7.731 1.00 0.00 ATOM 547 C ILE A 68 10.236 -7.456 -6.871 1.00 0.00 ATOM 548 N GLU A 69 10.470 -8.637 -6.317 1.00 0.00 ATOM 549 CA GLU A 69 9.745 -9.831 -6.717 1.00 0.00 ATOM 550 CB GLU A 69 10.333 -11.060 -6.022 1.00 0.00 ATOM 551 CG GLU A 69 11.817 -11.261 -6.287 1.00 0.00 ATOM 552 CD GLU A 69 12.125 -11.466 -7.754 1.00 0.00 ATOM 553 OE1 GLU A 69 11.853 -12.566 -8.269 1.00 0.00 ATOM 554 OE2 GLU A 69 12.650 -10.530 -8.398 1.00 0.00 ATOM 555 O GLU A 69 7.400 -9.977 -7.198 1.00 0.00 ATOM 556 C GLU A 69 8.267 -9.698 -6.372 1.00 0.00 ATOM 557 N ALA A 70 7.994 -9.243 -5.154 1.00 0.00 ATOM 558 CA ALA A 70 6.629 -9.123 -4.658 1.00 0.00 ATOM 559 CB ALA A 70 6.633 -8.582 -3.237 1.00 0.00 ATOM 560 O ALA A 70 4.702 -8.653 -6.015 1.00 0.00 ATOM 561 C ALA A 70 5.769 -8.237 -5.559 1.00 0.00 ATOM 562 N ILE A 71 6.244 -7.025 -5.830 1.00 0.00 ATOM 563 CA ILE A 71 5.480 -6.063 -6.619 1.00 0.00 ATOM 564 CB ILE A 71 6.080 -4.644 -6.511 1.00 0.00 ATOM 565 CG1 ILE A 71 6.211 -4.237 -5.042 1.00 0.00 ATOM 566 CG2 ILE A 71 5.216 -3.637 -7.261 1.00 0.00 ATOM 567 CD1 ILE A 71 6.891 -2.902 -4.841 1.00 0.00 ATOM 568 O ILE A 71 4.434 -6.218 -8.779 1.00 0.00 ATOM 569 C ILE A 71 5.415 -6.484 -8.088 1.00 0.00 ATOM 570 N LYS A 72 6.458 -7.151 -8.555 1.00 0.00 ATOM 571 CA LYS A 72 6.506 -7.634 -9.932 1.00 0.00 ATOM 572 CB LYS A 72 7.923 -8.124 -10.247 1.00 0.00 ATOM 573 CG LYS A 72 8.049 -8.930 -11.530 1.00 0.00 ATOM 574 CD LYS A 72 9.497 -9.311 -11.802 1.00 0.00 ATOM 575 CE LYS A 72 10.142 -9.963 -10.588 1.00 0.00 ATOM 576 NZ LYS A 72 11.560 -10.327 -10.836 1.00 0.00 ATOM 577 O LYS A 72 4.897 -8.857 -11.242 1.00 0.00 ATOM 578 C LYS A 72 5.484 -8.749 -10.164 1.00 0.00 ATOM 579 N GLN A 73 5.266 -9.564 -9.141 1.00 0.00 ATOM 580 CA GLN A 73 4.381 -10.715 -9.257 1.00 0.00 ATOM 581 CB GLN A 73 4.906 -11.860 -8.389 1.00 0.00 ATOM 582 CG GLN A 73 6.245 -12.407 -8.861 1.00 0.00 ATOM 583 CD GLN A 73 6.905 -13.309 -7.838 1.00 0.00 ATOM 584 OE1 GLN A 73 6.732 -13.135 -6.631 1.00 0.00 ATOM 585 NE2 GLN A 73 7.655 -14.289 -8.309 1.00 0.00 ATOM 586 O GLN A 73 2.005 -10.737 -9.584 1.00 0.00 ATOM 587 C GLN A 73 2.940 -10.376 -8.872 1.00 0.00 ATOM 588 N ASN A 74 2.759 -9.680 -7.753 1.00 0.00 ATOM 589 CA ASN A 74 1.413 -9.404 -7.240 1.00 0.00 ATOM 590 CB ASN A 74 1.387 -9.507 -5.711 1.00 0.00 ATOM 591 CG ASN A 74 1.494 -10.934 -5.213 1.00 0.00 ATOM 592 ND2 ASN A 74 2.714 -11.389 -4.967 1.00 0.00 ATOM 593 OD1 ASN A 74 0.486 -11.621 -5.041 1.00 0.00 ATOM 594 O ASN A 74 -0.293 -7.753 -7.601 1.00 0.00 ATOM 595 C ASN A 74 0.908 -8.029 -7.664 1.00 0.00 ATOM 596 N GLY A 75 1.818 -7.165 -8.083 1.00 0.00 ATOM 597 CA GLY A 75 1.440 -5.816 -8.462 1.00 0.00 ATOM 598 O GLY A 75 1.884 -3.645 -7.548 1.00 0.00 ATOM 599 C GLY A 75 1.625 -4.830 -7.325 1.00 0.00 ATOM 600 N TYR A 76 1.499 -5.323 -6.101 1.00 0.00 ATOM 601 CA TYR A 76 1.649 -4.490 -4.918 1.00 0.00 ATOM 602 CB TYR A 76 0.362 -3.696 -4.649 1.00 0.00 ATOM 603 CG TYR A 76 -0.886 -4.548 -4.500 1.00 0.00 ATOM 604 CD1 TYR A 76 -1.269 -5.044 -3.262 1.00 0.00 ATOM 605 CD2 TYR A 76 -1.687 -4.843 -5.597 1.00 0.00 ATOM 606 CE1 TYR A 76 -2.412 -5.808 -3.118 1.00 0.00 ATOM 607 CE2 TYR A 76 -2.830 -5.609 -5.462 1.00 0.00 ATOM 608 CZ TYR A 76 -3.187 -6.088 -4.221 1.00 0.00 ATOM 609 OH TYR A 76 -4.329 -6.844 -4.077 1.00 0.00 ATOM 610 O TYR A 76 1.757 -6.556 -3.705 1.00 0.00 ATOM 611 C TYR A 76 2.004 -5.349 -3.711 1.00 0.00 ATOM 612 N PHE A 77 2.595 -4.728 -2.701 1.00 0.00 ATOM 613 CA PHE A 77 2.951 -5.423 -1.473 1.00 0.00 ATOM 614 CB PHE A 77 4.433 -5.816 -1.494 1.00 0.00 ATOM 615 CG PHE A 77 4.886 -6.546 -0.260 1.00 0.00 ATOM 616 CD1 PHE A 77 5.645 -5.903 0.705 1.00 0.00 ATOM 617 CD2 PHE A 77 4.553 -7.878 -0.066 1.00 0.00 ATOM 618 CE1 PHE A 77 6.060 -6.571 1.841 1.00 0.00 ATOM 619 CE2 PHE A 77 4.965 -8.551 1.068 1.00 0.00 ATOM 620 CZ PHE A 77 5.721 -7.898 2.022 1.00 0.00 ATOM 621 O PHE A 77 3.154 -3.427 -0.165 1.00 0.00 ATOM 622 C PHE A 77 2.658 -4.546 -0.263 1.00 0.00 ATOM 623 N ILE A 78 1.836 -5.048 0.644 1.00 0.00 ATOM 624 CA ILE A 78 1.514 -4.321 1.864 1.00 0.00 ATOM 625 CB ILE A 78 0.020 -4.474 2.257 1.00 0.00 ATOM 626 CG1 ILE A 78 -0.884 -3.630 1.350 1.00 0.00 ATOM 627 CG2 ILE A 78 -0.204 -4.088 3.711 1.00 0.00 ATOM 628 CD1 ILE A 78 -1.042 -4.174 -0.051 1.00 0.00 ATOM 629 O ILE A 78 2.511 -6.012 3.243 1.00 0.00 ATOM 630 C ILE A 78 2.389 -4.808 3.014 1.00 0.00 ATOM 631 N TYR A 79 3.005 -3.873 3.720 1.00 0.00 ATOM 632 CA TYR A 79 3.798 -4.207 4.891 1.00 0.00 ATOM 633 CB TYR A 79 5.182 -3.556 4.804 1.00 0.00 ATOM 634 CG TYR A 79 6.043 -3.795 6.026 1.00 0.00 ATOM 635 CD1 TYR A 79 6.174 -2.820 7.006 1.00 0.00 ATOM 636 CD2 TYR A 79 6.714 -4.999 6.202 1.00 0.00 ATOM 637 CE1 TYR A 79 6.947 -3.038 8.129 1.00 0.00 ATOM 638 CE2 TYR A 79 7.491 -5.223 7.323 1.00 0.00 ATOM 639 CZ TYR A 79 7.604 -4.238 8.282 1.00 0.00 ATOM 640 OH TYR A 79 8.376 -4.456 9.400 1.00 0.00 ATOM 641 O TYR A 79 2.582 -2.629 6.228 1.00 0.00 ATOM 642 C TYR A 79 3.081 -3.752 6.158 1.00 0.00 ATOM 643 N LYS A 80 3.016 -4.627 7.155 1.00 0.00 ATOM 644 CA LYS A 80 2.410 -4.277 8.434 1.00 0.00 ATOM 645 CB LYS A 80 2.054 -5.528 9.252 1.00 0.00 ATOM 646 CG LYS A 80 0.760 -6.231 8.847 1.00 0.00 ATOM 647 CD LYS A 80 0.817 -6.798 7.437 1.00 0.00 ATOM 648 CE LYS A 80 -0.127 -7.983 7.273 1.00 0.00 ATOM 649 NZ LYS A 80 -1.519 -7.668 7.694 1.00 0.00 ATOM 650 O LYS A 80 4.175 -3.901 10.018 1.00 0.00 ATOM 651 C LYS A 80 3.360 -3.399 9.242 1.00 0.00 ATOM 652 N MET A 81 3.277 -2.093 9.024 1.00 0.00 ATOM 653 CA MET A 81 4.107 -1.143 9.751 1.00 0.00 ATOM 654 CB MET A 81 3.975 0.256 9.144 1.00 0.00 ATOM 655 CG MET A 81 4.841 1.304 9.827 1.00 0.00 ATOM 656 SD MET A 81 4.557 2.965 9.187 1.00 0.00 ATOM 657 CE MET A 81 4.951 2.733 7.456 1.00 0.00 ATOM 658 O MET A 81 4.492 -1.504 12.096 1.00 0.00 ATOM 659 C MET A 81 3.712 -1.116 11.223 1.00 0.00 ATOM 660 N GLU A 82 2.496 -0.666 11.493 1.00 0.00 ATOM 661 CA GLU A 82 1.981 -0.645 12.849 1.00 0.00 ATOM 662 CB GLU A 82 1.228 0.658 13.121 1.00 0.00 ATOM 663 CG GLU A 82 1.687 1.375 14.382 1.00 0.00 ATOM 664 CD GLU A 82 1.476 0.555 15.638 1.00 0.00 ATOM 665 OE1 GLU A 82 2.254 -0.394 15.877 1.00 0.00 ATOM 666 OE2 GLU A 82 0.533 0.855 16.394 1.00 0.00 ATOM 667 O GLU A 82 0.495 -2.381 12.121 1.00 0.00 ATOM 668 C GLU A 82 1.069 -1.843 13.071 1.00 0.00 ATOM 669 N GLY A 83 0.942 -2.256 14.321 1.00 0.00 ATOM 670 CA GLY A 83 0.162 -3.435 14.634 1.00 0.00 ATOM 671 O GLY A 83 0.483 -5.803 14.566 1.00 0.00 ATOM 672 C GLY A 83 1.002 -4.688 14.556 1.00 0.00 ATOM 673 N CYS A 84 2.312 -4.495 14.473 1.00 0.00 ATOM 674 CA CYS A 84 3.249 -5.601 14.375 1.00 0.00 ATOM 675 CB CYS A 84 4.527 -5.137 13.678 1.00 0.00 ATOM 676 SG CYS A 84 5.141 -3.534 14.249 1.00 0.00 ATOM 677 O CYS A 84 3.602 -7.394 15.927 1.00 0.00 ATOM 678 C CYS A 84 3.559 -6.176 15.752 1.00 0.00 ATOM 679 N ASN A 85 3.766 -5.298 16.725 1.00 0.00 ATOM 680 CA ASN A 85 4.045 -5.716 18.092 1.00 0.00 ATOM 681 CB ASN A 85 5.468 -6.273 18.232 1.00 0.00 ATOM 682 CG ASN A 85 6.556 -5.225 18.059 1.00 0.00 ATOM 683 ND2 ASN A 85 7.651 -5.396 18.783 1.00 0.00 ATOM 684 OD1 ASN A 85 6.422 -4.274 17.287 1.00 0.00 ATOM 685 O ASN A 85 3.717 -3.405 18.557 1.00 0.00 ATOM 686 C ASN A 85 3.854 -4.548 19.044 1.00 0.00 ENDMDL # command:# Prefix for output files set to decoys/ # command:# request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1451374632.pdb -s /var/tmp/to_scwrl_1451374632.seq -o /var/tmp/from_scwrl_1451374632.pdb > /var/tmp/scwrl_1451374632.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1451374632.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 83 # 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 = -37.059 # GDT_score(maxd=8.000,maxw=2.900)= -35.843 # GDT_score(maxd=8.000,maxw=3.200)= -34.143 # GDT_score(maxd=8.000,maxw=3.500)= -32.697 # GDT_score(maxd=10.000,maxw=3.800)= -35.771 # GDT_score(maxd=10.000,maxw=4.000)= -34.806 # GDT_score(maxd=10.000,maxw=4.200)= -33.896 # GDT_score(maxd=12.000,maxw=4.300)= -37.160 # GDT_score(maxd=12.000,maxw=4.500)= -36.196 # GDT_score(maxd=12.000,maxw=4.700)= -35.242 # GDT_score(maxd=14.000,maxw=5.200)= -35.995 # GDT_score(maxd=14.000,maxw=5.500)= -34.494 # command:# request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_140869475.pdb -s /var/tmp/to_scwrl_140869475.seq -o /var/tmp/from_scwrl_140869475.pdb > /var/tmp/scwrl_140869475.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_140869475.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 61 # 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 = -35.294 # GDT_score(maxd=8.000,maxw=2.900)= -33.893 # GDT_score(maxd=8.000,maxw=3.200)= -32.590 # GDT_score(maxd=8.000,maxw=3.500)= -31.357 # GDT_score(maxd=10.000,maxw=3.800)= -33.714 # GDT_score(maxd=10.000,maxw=4.000)= -32.852 # GDT_score(maxd=10.000,maxw=4.200)= -32.031 # GDT_score(maxd=12.000,maxw=4.300)= -34.890 # GDT_score(maxd=12.000,maxw=4.500)= -34.023 # GDT_score(maxd=12.000,maxw=4.700)= -33.222 # GDT_score(maxd=14.000,maxw=5.200)= -34.191 # GDT_score(maxd=14.000,maxw=5.500)= -33.013 # command:# request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2128153079.pdb -s /var/tmp/to_scwrl_2128153079.seq -o /var/tmp/from_scwrl_2128153079.pdb > /var/tmp/scwrl_2128153079.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2128153079.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 81 # 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 = -33.824 # GDT_score(maxd=8.000,maxw=2.900)= -32.905 # GDT_score(maxd=8.000,maxw=3.200)= -31.551 # GDT_score(maxd=8.000,maxw=3.500)= -30.271 # GDT_score(maxd=10.000,maxw=3.800)= -32.964 # GDT_score(maxd=10.000,maxw=4.000)= -32.106 # GDT_score(maxd=10.000,maxw=4.200)= -31.260 # GDT_score(maxd=12.000,maxw=4.300)= -34.540 # GDT_score(maxd=12.000,maxw=4.500)= -33.623 # GDT_score(maxd=12.000,maxw=4.700)= -32.743 # GDT_score(maxd=14.000,maxw=5.200)= -33.889 # GDT_score(maxd=14.000,maxw=5.500)= -32.634 # command:# request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1969501921.pdb -s /var/tmp/to_scwrl_1969501921.seq -o /var/tmp/from_scwrl_1969501921.pdb > /var/tmp/scwrl_1969501921.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1969501921.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 80 # 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 = -34.706 # GDT_score(maxd=8.000,maxw=2.900)= -31.687 # GDT_score(maxd=8.000,maxw=3.200)= -30.766 # GDT_score(maxd=8.000,maxw=3.500)= -29.828 # GDT_score(maxd=10.000,maxw=3.800)= -32.923 # GDT_score(maxd=10.000,maxw=4.000)= -32.164 # GDT_score(maxd=10.000,maxw=4.200)= -31.391 # GDT_score(maxd=12.000,maxw=4.300)= -34.750 # GDT_score(maxd=12.000,maxw=4.500)= -33.904 # GDT_score(maxd=12.000,maxw=4.700)= -33.112 # GDT_score(maxd=14.000,maxw=5.200)= -34.131 # GDT_score(maxd=14.000,maxw=5.500)= -32.914 # command:# request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_378406320.pdb -s /var/tmp/to_scwrl_378406320.seq -o /var/tmp/from_scwrl_378406320.pdb > /var/tmp/scwrl_378406320.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_378406320.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 T0353.try1-opt2.pdb looking for model 1 # Found a chain break before 82 # 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 = -36.176 # GDT_score(maxd=8.000,maxw=2.900)= -34.052 # GDT_score(maxd=8.000,maxw=3.200)= -32.514 # GDT_score(maxd=8.000,maxw=3.500)= -31.240 # GDT_score(maxd=10.000,maxw=3.800)= -34.449 # GDT_score(maxd=10.000,maxw=4.000)= -33.609 # GDT_score(maxd=10.000,maxw=4.200)= -32.774 # GDT_score(maxd=12.000,maxw=4.300)= -36.146 # GDT_score(maxd=12.000,maxw=4.500)= -35.235 # GDT_score(maxd=12.000,maxw=4.700)= -34.336 # GDT_score(maxd=14.000,maxw=5.200)= -35.408 # GDT_score(maxd=14.000,maxw=5.500)= -34.052 # command:# Prefix for output files set to # command:Warning: Couldn't open file T0353.try1-real.pdb for output Error: Couldn't open file T0353.try1-real.pdb for output superimposing iter= 0 total_weight= 1026 rmsd (weighted)= 11.1333 (unweighted)= 11.3361 superimposing iter= 1 total_weight= 1716.79 rmsd (weighted)= 6.52738 (unweighted)= 11.6006 superimposing iter= 2 total_weight= 1084.63 rmsd (weighted)= 4.98845 (unweighted)= 11.9142 superimposing iter= 3 total_weight= 962.427 rmsd (weighted)= 4.09774 (unweighted)= 12.1613 superimposing iter= 4 total_weight= 961.915 rmsd (weighted)= 3.38843 (unweighted)= 12.3661 superimposing iter= 5 total_weight= 948.956 rmsd (weighted)= 2.83155 (unweighted)= 12.5174 EXPDTA T0353.try1-opt2.pdb MODEL 1 REMARK 44 REMARK 44 model 1 is called T0353.try1-opt2.pdb ATOM 1 N MET A 1 -7.312 -1.720 -9.492 1.00 0.00 ATOM 2 CA MET A 1 -6.115 -1.226 -10.173 1.00 0.00 ATOM 3 CB MET A 1 -5.534 -0.040 -9.400 1.00 0.00 ATOM 4 CG MET A 1 -4.260 0.565 -10.058 1.00 0.00 ATOM 5 SD MET A 1 -4.471 1.037 -11.812 1.00 0.00 ATOM 6 CE MET A 1 -5.949 2.148 -11.713 1.00 0.00 ATOM 7 O MET A 1 -4.936 -3.025 -9.204 1.00 0.00 ATOM 8 C MET A 1 -5.117 -2.358 -10.199 1.00 0.00 ATOM 9 N GLN A 2 -4.415 -2.580 -11.341 1.00 0.00 ATOM 10 CA GLN A 2 -3.303 -3.523 -11.412 1.00 0.00 ATOM 11 CB GLN A 2 -3.057 -3.975 -12.854 1.00 0.00 ATOM 12 CG GLN A 2 -2.002 -5.061 -12.992 1.00 0.00 ATOM 13 CD GLN A 2 -1.828 -5.525 -14.425 1.00 0.00 ATOM 14 OE1 GLN A 2 -2.542 -5.078 -15.323 1.00 0.00 ATOM 15 NE2 GLN A 2 -0.875 -6.424 -14.643 1.00 0.00 ATOM 16 O GLN A 2 -1.754 -1.723 -11.229 1.00 0.00 ATOM 17 C GLN A 2 -2.039 -2.880 -10.854 1.00 0.00 ATOM 18 N ILE A 3 -1.345 -3.519 -9.927 1.00 0.00 ATOM 19 CA ILE A 3 -0.171 -2.935 -9.291 1.00 0.00 ATOM 20 CB ILE A 3 -0.456 -2.706 -7.753 1.00 0.00 ATOM 21 CG1 ILE A 3 -1.647 -1.751 -7.555 1.00 0.00 ATOM 22 CG2 ILE A 3 0.837 -2.186 -7.026 1.00 0.00 ATOM 23 CD1 ILE A 3 -1.344 -0.333 -7.871 1.00 0.00 ATOM 24 O ILE A 3 1.113 -4.968 -9.231 1.00 0.00 ATOM 25 C ILE A 3 1.091 -3.767 -9.517 1.00 0.00 ATOM 26 N HIS A 4 2.152 -3.135 -10.010 1.00 0.00 ATOM 27 CA HIS A 4 3.393 -3.857 -10.287 1.00 0.00 ATOM 28 CB HIS A 4 4.361 -2.936 -11.034 1.00 0.00 ATOM 29 CG HIS A 4 3.873 -2.516 -12.385 1.00 0.00 ATOM 30 CD2 HIS A 4 3.408 -1.270 -12.979 1.00 0.00 ATOM 31 ND1 HIS A 4 3.773 -3.389 -13.447 1.00 0.00 ATOM 32 CE1 HIS A 4 3.308 -2.724 -14.520 1.00 0.00 ATOM 33 NE2 HIS A 4 3.087 -1.453 -14.246 1.00 0.00 ATOM 34 O HIS A 4 4.165 -5.562 -8.746 1.00 0.00 ATOM 35 C HIS A 4 3.968 -4.359 -8.959 1.00 0.00 ATOM 36 N VAL A 5 4.053 -3.637 -8.002 1.00 0.00 ATOM 37 CA VAL A 5 4.640 -3.921 -6.699 1.00 0.00 ATOM 38 CB VAL A 5 6.023 -3.253 -6.604 1.00 0.00 ATOM 39 CG1 VAL A 5 6.673 -3.560 -5.262 1.00 0.00 ATOM 40 CG2 VAL A 5 6.937 -3.758 -7.709 1.00 0.00 ATOM 41 O VAL A 5 3.827 -2.162 -5.253 1.00 0.00 ATOM 42 C VAL A 5 3.900 -3.361 -5.478 1.00 0.00 ATOM 43 N TYR A 6 3.612 -4.234 -4.426 1.00 0.00 ATOM 44 CA TYR A 6 3.029 -3.849 -3.145 1.00 0.00 ATOM 45 CB TYR A 6 1.683 -3.825 -2.922 1.00 0.00 ATOM 46 CG TYR A 6 0.793 -4.712 -3.743 1.00 0.00 ATOM 47 CD1 TYR A 6 0.502 -6.021 -3.319 1.00 0.00 ATOM 48 CD2 TYR A 6 0.259 -4.325 -4.970 1.00 0.00 ATOM 49 CE1 TYR A 6 -0.297 -6.867 -4.068 1.00 0.00 ATOM 50 CE2 TYR A 6 -0.583 -5.124 -5.723 1.00 0.00 ATOM 51 CZ TYR A 6 -0.803 -6.418 -5.275 1.00 0.00 ATOM 52 OH TYR A 6 -1.571 -7.308 -5.995 1.00 0.00 ATOM 53 O TYR A 6 3.576 -5.609 -1.609 1.00 0.00 ATOM 54 C TYR A 6 3.753 -4.437 -1.941 1.00 0.00 ATOM 55 N ASP A 7 4.613 -3.620 -1.338 1.00 0.00 ATOM 56 CA ASP A 7 5.548 -4.075 -0.319 1.00 0.00 ATOM 57 CB ASP A 7 6.981 -3.651 -0.645 1.00 0.00 ATOM 58 CG ASP A 7 7.538 -4.366 -1.862 1.00 0.00 ATOM 59 OD1 ASP A 7 6.916 -5.354 -2.305 1.00 0.00 ATOM 60 OD2 ASP A 7 8.594 -3.937 -2.370 1.00 0.00 ATOM 61 O ASP A 7 5.017 -2.311 1.202 1.00 0.00 ATOM 62 C ASP A 7 5.223 -3.516 1.048 1.00 0.00 ATOM 63 N THR A 8 5.212 -4.417 2.066 1.00 0.00 ATOM 64 CA THR A 8 4.895 -3.995 3.423 1.00 0.00 ATOM 65 CB THR A 8 4.276 -5.145 4.269 1.00 0.00 ATOM 66 CG2 THR A 8 4.118 -4.729 5.732 1.00 0.00 ATOM 67 OG1 THR A 8 2.993 -5.516 3.744 1.00 0.00 ATOM 68 O THR A 8 7.142 -4.215 4.253 1.00 0.00 ATOM 69 C THR A 8 6.148 -3.490 4.133 1.00 0.00 ATOM 70 N TYR A 9 6.068 -2.279 4.677 1.00 0.00 ATOM 71 CA TYR A 9 7.210 -1.667 5.362 1.00 0.00 ATOM 72 CB TYR A 9 7.302 -0.177 5.027 1.00 0.00 ATOM 73 CG TYR A 9 8.414 0.546 5.751 1.00 0.00 ATOM 74 CD1 TYR A 9 9.743 0.333 5.410 1.00 0.00 ATOM 75 CD2 TYR A 9 8.130 1.441 6.776 1.00 0.00 ATOM 76 CE1 TYR A 9 10.765 0.991 6.066 1.00 0.00 ATOM 77 CE2 TYR A 9 9.140 2.108 7.444 1.00 0.00 ATOM 78 CZ TYR A 9 10.466 1.875 7.081 1.00 0.00 ATOM 79 OH TYR A 9 11.482 2.531 7.737 1.00 0.00 ATOM 80 O TYR A 9 8.085 -2.138 7.553 1.00 0.00 ATOM 81 C TYR A 9 7.103 -1.812 6.877 1.00 0.00 ATOM 82 N VAL A 10 5.905 -1.558 7.397 1.00 0.00 ATOM 83 CA VAL A 10 5.673 -1.491 8.833 1.00 0.00 ATOM 84 CB VAL A 10 6.055 -0.105 9.386 1.00 0.00 ATOM 85 CG1 VAL A 10 5.103 0.959 8.860 1.00 0.00 ATOM 86 CG2 VAL A 10 5.990 -0.101 10.905 1.00 0.00 ATOM 87 O VAL A 10 3.323 -1.398 8.346 1.00 0.00 ATOM 88 C VAL A 10 4.203 -1.699 9.160 1.00 0.00 ATOM 89 N LYS A 11 3.945 -2.207 10.358 1.00 0.00 ATOM 90 CA LYS A 11 2.585 -2.385 10.847 1.00 0.00 ATOM 91 CB LYS A 11 2.257 -3.868 10.868 1.00 0.00 ATOM 92 CG LYS A 11 0.876 -4.176 11.414 1.00 0.00 ATOM 93 CD LYS A 11 0.622 -5.673 11.437 1.00 0.00 ATOM 94 CE LYS A 11 -0.721 -5.997 12.068 1.00 0.00 ATOM 95 NZ LYS A 11 -0.948 -7.468 12.138 1.00 0.00 ATOM 96 O LYS A 11 3.413 -2.269 13.093 1.00 0.00 ATOM 97 C LYS A 11 2.515 -1.954 12.301 1.00 0.00 ATOM 98 N ALA A 12 1.458 -1.225 12.646 1.00 0.00 ATOM 99 CA ALA A 12 1.238 -0.770 14.016 1.00 0.00 ATOM 100 CB ALA A 12 1.427 0.735 14.126 1.00 0.00 ATOM 101 O ALA A 12 -1.151 -1.049 13.685 1.00 0.00 ATOM 102 C ALA A 12 -0.199 -1.129 14.473 1.00 0.00 ATOM 103 N LYS A 13 -0.302 -1.449 15.718 1.00 0.00 ATOM 104 CA LYS A 13 -1.616 -1.752 16.293 1.00 0.00 ATOM 105 CB LYS A 13 -1.524 -2.669 17.514 1.00 0.00 ATOM 106 CG LYS A 13 -2.860 -2.941 18.188 1.00 0.00 ATOM 107 CD LYS A 13 -2.709 -3.934 19.330 1.00 0.00 ATOM 108 CE LYS A 13 -4.044 -4.202 20.007 1.00 0.00 ATOM 109 NZ LYS A 13 -3.917 -5.191 21.113 1.00 0.00 ATOM 110 O LYS A 13 -1.428 0.427 17.278 1.00 0.00 ATOM 111 C LYS A 13 -2.157 -0.394 16.716 1.00 0.00 ATOM 112 N ASP A 14 -3.438 -0.168 16.455 1.00 0.00 ATOM 113 CA ASP A 14 -4.136 0.988 17.005 1.00 0.00 ATOM 114 CB ASP A 14 -4.425 2.019 15.913 1.00 0.00 ATOM 115 CG ASP A 14 -5.014 3.303 16.466 1.00 0.00 ATOM 116 OD1 ASP A 14 -5.172 3.399 17.701 1.00 0.00 ATOM 117 OD2 ASP A 14 -5.316 4.211 15.664 1.00 0.00 ATOM 118 O ASP A 14 -6.470 0.484 16.929 1.00 0.00 ATOM 119 C ASP A 14 -5.433 0.466 17.594 1.00 0.00 ATOM 120 N GLY A 15 -5.353 -0.010 18.838 1.00 0.00 ATOM 121 CA GLY A 15 -6.464 -0.691 19.509 1.00 0.00 ATOM 122 O GLY A 15 -6.217 -2.866 18.508 1.00 0.00 ATOM 123 C GLY A 15 -6.943 -1.884 18.667 1.00 0.00 ATOM 124 N HIS A 16 -8.151 -1.790 18.122 1.00 0.00 ATOM 125 CA HIS A 16 -8.738 -2.890 17.351 1.00 0.00 ATOM 126 CB HIS A 16 -10.263 -2.768 17.329 1.00 0.00 ATOM 127 CG HIS A 16 -10.905 -2.971 18.666 1.00 0.00 ATOM 128 CD2 HIS A 16 -11.560 -2.116 19.645 1.00 0.00 ATOM 129 ND1 HIS A 16 -10.985 -4.206 19.273 1.00 0.00 ATOM 130 CE1 HIS A 16 -11.611 -4.072 20.456 1.00 0.00 ATOM 131 NE2 HIS A 16 -11.959 -2.821 20.685 1.00 0.00 ATOM 132 O HIS A 16 -8.404 -3.940 15.212 1.00 0.00 ATOM 133 C HIS A 16 -8.264 -2.926 15.894 1.00 0.00 ATOM 134 N VAL A 17 -7.758 -1.708 15.370 1.00 0.00 ATOM 135 CA VAL A 17 -7.310 -1.546 13.986 1.00 0.00 ATOM 136 CB VAL A 17 -7.638 -0.101 13.448 1.00 0.00 ATOM 137 CG1 VAL A 17 -9.120 0.200 13.584 1.00 0.00 ATOM 138 CG2 VAL A 17 -6.805 0.916 14.210 1.00 0.00 ATOM 139 O VAL A 17 -5.039 -1.743 14.752 1.00 0.00 ATOM 140 C VAL A 17 -5.821 -1.804 13.796 1.00 0.00 ATOM 141 N MET A 18 -5.433 -2.032 12.542 1.00 0.00 ATOM 142 CA MET A 18 -4.025 -2.104 12.159 1.00 0.00 ATOM 143 CB MET A 18 -3.722 -3.447 11.504 1.00 0.00 ATOM 144 CG MET A 18 -3.924 -4.620 12.439 1.00 0.00 ATOM 145 SD MET A 18 -3.300 -4.279 14.097 1.00 0.00 ATOM 146 CE MET A 18 -3.163 -5.917 14.728 1.00 0.00 ATOM 147 O MET A 18 -4.580 -0.840 10.191 1.00 0.00 ATOM 148 C MET A 18 -3.772 -1.030 11.118 1.00 0.00 ATOM 149 N HIS A 19 -2.656 -0.316 11.292 1.00 0.00 ATOM 150 CA HIS A 19 -2.192 0.668 10.301 1.00 0.00 ATOM 151 CB HIS A 19 -1.832 1.978 11.006 1.00 0.00 ATOM 152 CG HIS A 19 -1.504 3.100 10.072 1.00 0.00 ATOM 153 CD2 HIS A 19 -2.090 4.302 9.882 1.00 0.00 ATOM 154 ND1 HIS A 19 -0.463 3.034 9.174 1.00 0.00 ATOM 155 CE1 HIS A 19 -0.424 4.144 8.464 1.00 0.00 ATOM 156 NE2 HIS A 19 -1.401 4.932 8.872 1.00 0.00 ATOM 157 O HIS A 19 -0.085 -0.472 10.385 1.00 0.00 ATOM 158 C HIS A 19 -0.963 0.029 9.676 1.00 0.00 ATOM 159 N PHE A 20 -0.909 0.019 8.351 1.00 0.00 ATOM 160 CA PHE A 20 0.269 -0.498 7.653 1.00 0.00 ATOM 161 CB PHE A 20 -0.108 -1.634 6.722 1.00 0.00 ATOM 162 CG PHE A 20 -0.440 -2.900 7.446 1.00 0.00 ATOM 163 CD1 PHE A 20 -1.743 -3.162 7.859 1.00 0.00 ATOM 164 CD2 PHE A 20 0.556 -3.828 7.733 1.00 0.00 ATOM 165 CE1 PHE A 20 -2.044 -4.333 8.547 1.00 0.00 ATOM 166 CE2 PHE A 20 0.263 -5.001 8.423 1.00 0.00 ATOM 167 CZ PHE A 20 -1.038 -5.253 8.830 1.00 0.00 ATOM 168 O PHE A 20 0.177 1.366 6.140 1.00 0.00 ATOM 169 C PHE A 20 0.893 0.590 6.782 1.00 0.00 ATOM 170 N ASP A 21 2.223 0.638 6.788 1.00 0.00 ATOM 171 CA ASP A 21 2.982 1.476 5.862 1.00 0.00 ATOM 172 CB ASP A 21 4.195 2.095 6.560 1.00 0.00 ATOM 173 CG ASP A 21 4.964 3.043 5.661 1.00 0.00 ATOM 174 OD1 ASP A 21 4.569 3.199 4.486 1.00 0.00 ATOM 175 OD2 ASP A 21 5.962 3.629 6.130 1.00 0.00 ATOM 176 O ASP A 21 3.974 -0.517 4.964 1.00 0.00 ATOM 177 C ASP A 21 3.444 0.578 4.726 1.00 0.00 ATOM 178 N VAL A 22 3.203 1.034 3.503 1.00 0.00 ATOM 179 CA VAL A 22 3.448 0.235 2.309 1.00 0.00 ATOM 180 CB VAL A 22 2.132 -0.261 1.682 1.00 0.00 ATOM 181 CG1 VAL A 22 1.380 -1.153 2.656 1.00 0.00 ATOM 182 CG2 VAL A 22 1.238 0.916 1.321 1.00 0.00 ATOM 183 O VAL A 22 3.927 2.315 1.205 1.00 0.00 ATOM 184 C VAL A 22 4.061 1.068 1.198 1.00 0.00 ATOM 185 N PHE A 23 4.722 0.348 0.282 1.00 0.00 ATOM 186 CA PHE A 23 5.320 0.976 -0.902 1.00 0.00 ATOM 187 CB PHE A 23 6.595 0.197 -1.040 1.00 0.00 ATOM 188 CG PHE A 23 7.610 0.822 -0.117 1.00 0.00 ATOM 189 CD1 PHE A 23 8.433 0.026 0.672 1.00 0.00 ATOM 190 CD2 PHE A 23 7.743 2.206 -0.037 1.00 0.00 ATOM 191 CE1 PHE A 23 9.372 0.597 1.530 1.00 0.00 ATOM 192 CE2 PHE A 23 8.679 2.790 0.817 1.00 0.00 ATOM 193 CZ PHE A 23 9.495 1.986 1.603 1.00 0.00 ATOM 194 O PHE A 23 4.563 -0.850 -2.186 1.00 0.00 ATOM 195 C PHE A 23 4.676 0.365 -2.108 1.00 0.00 ATOM 196 N THR A 24 4.259 1.193 -3.055 1.00 0.00 ATOM 197 CA THR A 24 3.608 0.729 -4.257 1.00 0.00 ATOM 198 CB THR A 24 2.142 1.197 -4.316 1.00 0.00 ATOM 199 CG2 THR A 24 1.469 0.687 -5.582 1.00 0.00 ATOM 200 OG1 THR A 24 1.430 0.695 -3.178 1.00 0.00 ATOM 201 O THR A 24 4.462 2.439 -5.675 1.00 0.00 ATOM 202 C THR A 24 4.287 1.241 -5.503 1.00 0.00 ATOM 203 N ASP A 25 4.594 0.324 -6.407 1.00 0.00 ATOM 204 CA ASP A 25 5.167 0.652 -7.710 1.00 0.00 ATOM 205 CB ASP A 25 6.412 -0.196 -7.974 1.00 0.00 ATOM 206 CG ASP A 25 7.540 0.105 -7.006 1.00 0.00 ATOM 207 OD1 ASP A 25 7.912 1.290 -6.876 1.00 0.00 ATOM 208 OD2 ASP A 25 8.050 -0.844 -6.374 1.00 0.00 ATOM 209 O ASP A 25 3.722 -0.946 -8.813 1.00 0.00 ATOM 210 C ASP A 25 4.109 0.228 -8.736 1.00 0.00 ATOM 211 N VAL A 26 3.496 1.143 -9.588 1.00 0.00 ATOM 212 CA VAL A 26 2.416 0.864 -10.543 1.00 0.00 ATOM 213 CB VAL A 26 1.020 1.177 -9.939 1.00 0.00 ATOM 214 CG1 VAL A 26 0.672 0.199 -8.819 1.00 0.00 ATOM 215 CG2 VAL A 26 0.935 2.624 -9.451 1.00 0.00 ATOM 216 O VAL A 26 3.185 2.771 -11.766 1.00 0.00 ATOM 217 C VAL A 26 2.523 1.726 -11.779 1.00 0.00 ATOM 218 N ARG A 27 1.870 1.276 -12.849 1.00 0.00 ATOM 219 CA ARG A 27 1.777 2.036 -14.087 1.00 0.00 ATOM 220 CB ARG A 27 0.444 1.521 -14.896 1.00 0.00 ATOM 221 CG ARG A 27 0.410 1.385 -16.409 1.00 0.00 ATOM 222 CD ARG A 27 -1.019 1.249 -16.936 1.00 0.00 ATOM 223 NE ARG A 27 -1.847 0.329 -16.150 1.00 0.00 ATOM 224 CZ ARG A 27 -1.922 -0.953 -16.383 1.00 0.00 ATOM 225 NH1 ARG A 27 -1.175 -1.458 -17.358 1.00 0.00 ATOM 226 NH2 ARG A 27 -2.711 -1.747 -15.658 1.00 0.00 ATOM 227 O ARG A 27 1.551 4.375 -14.173 1.00 0.00 ATOM 228 C ARG A 27 1.086 3.304 -13.737 1.00 0.00 ATOM 229 N ASP A 28 0.028 3.285 -12.932 1.00 0.00 ATOM 230 CA ASP A 28 -0.818 4.451 -12.676 1.00 0.00 ATOM 231 CB ASP A 28 -2.009 4.533 -13.632 1.00 0.00 ATOM 232 CG ASP A 28 -2.693 5.886 -13.596 1.00 0.00 ATOM 233 OD1 ASP A 28 -3.200 6.267 -12.521 1.00 0.00 ATOM 234 OD2 ASP A 28 -2.722 6.564 -14.644 1.00 0.00 ATOM 235 O ASP A 28 -1.636 3.207 -10.772 1.00 0.00 ATOM 236 C ASP A 28 -1.329 4.316 -11.236 1.00 0.00 ATOM 237 N ASP A 29 -1.407 5.447 -10.536 1.00 0.00 ATOM 238 CA ASP A 29 -1.858 5.472 -9.154 1.00 0.00 ATOM 239 CB ASP A 29 -1.112 6.544 -8.358 1.00 0.00 ATOM 240 CG ASP A 29 -1.380 7.944 -8.875 1.00 0.00 ATOM 241 OD1 ASP A 29 -2.119 8.078 -9.872 1.00 0.00 ATOM 242 OD2 ASP A 29 -0.851 8.908 -8.281 1.00 0.00 ATOM 243 O ASP A 29 -3.902 5.476 -7.890 1.00 0.00 ATOM 244 C ASP A 29 -3.364 5.644 -8.986 1.00 0.00 ATOM 245 N LYS A 30 -4.032 5.953 -10.195 1.00 0.00 ATOM 246 CA LYS A 30 -5.474 6.171 -10.192 1.00 0.00 ATOM 247 CB LYS A 30 -6.005 6.107 -11.626 1.00 0.00 ATOM 248 CG LYS A 30 -7.481 6.441 -11.756 1.00 0.00 ATOM 249 CD LYS A 30 -7.922 6.431 -13.211 1.00 0.00 ATOM 250 CE LYS A 30 -9.392 6.796 -13.345 1.00 0.00 ATOM 251 NZ LYS A 30 -9.844 6.765 -14.763 1.00 0.00 ATOM 252 O LYS A 30 -7.387 5.647 -8.880 1.00 0.00 ATOM 253 C LYS A 30 -6.361 5.227 -9.401 1.00 0.00 ATOM 254 N LYS A 31 -5.976 3.938 -9.285 1.00 0.00 ATOM 255 CA LYS A 31 -6.816 3.012 -8.537 1.00 0.00 ATOM 256 CB LYS A 31 -7.937 2.511 -9.504 1.00 0.00 ATOM 257 CG LYS A 31 -8.960 3.574 -9.832 1.00 0.00 ATOM 258 CD LYS A 31 -9.647 4.066 -8.562 1.00 0.00 ATOM 259 CE LYS A 31 -10.400 5.365 -8.796 1.00 0.00 ATOM 260 NZ LYS A 31 -11.458 5.231 -9.840 1.00 0.00 ATOM 261 O LYS A 31 -6.432 1.353 -6.838 1.00 0.00 ATOM 262 C LYS A 31 -6.171 2.478 -7.255 1.00 0.00 ATOM 263 N ALA A 32 -5.347 3.309 -6.620 1.00 0.00 ATOM 264 CA ALA A 32 -4.700 2.920 -5.364 1.00 0.00 ATOM 265 CB ALA A 32 -3.699 3.982 -4.934 1.00 0.00 ATOM 266 O ALA A 32 -5.599 1.821 -3.429 1.00 0.00 ATOM 267 C ALA A 32 -5.722 2.739 -4.237 1.00 0.00 ATOM 268 N ILE A 33 -6.746 3.592 -4.211 1.00 0.00 ATOM 269 CA ILE A 33 -7.872 3.424 -3.296 1.00 0.00 ATOM 270 CB ILE A 33 -8.952 4.499 -3.522 1.00 0.00 ATOM 271 CG1 ILE A 33 -8.422 5.879 -3.125 1.00 0.00 ATOM 272 CG2 ILE A 33 -10.186 4.198 -2.687 1.00 0.00 ATOM 273 CD1 ILE A 33 -9.311 7.022 -3.559 1.00 0.00 ATOM 274 O ILE A 33 -8.805 1.364 -2.486 1.00 0.00 ATOM 275 C ILE A 33 -8.531 2.053 -3.470 1.00 0.00 ATOM 276 N GLU A 34 -8.757 1.657 -4.723 1.00 0.00 ATOM 277 CA GLU A 34 -9.340 0.346 -5.025 1.00 0.00 ATOM 278 CB GLU A 34 -9.564 0.194 -6.531 1.00 0.00 ATOM 279 CG GLU A 34 -10.679 1.066 -7.084 1.00 0.00 ATOM 280 CD GLU A 34 -10.790 0.982 -8.594 1.00 0.00 ATOM 281 OE1 GLU A 34 -9.949 0.299 -9.214 1.00 0.00 ATOM 282 OE2 GLU A 34 -11.720 1.598 -9.156 1.00 0.00 ATOM 283 O GLU A 34 -8.897 -1.808 -4.046 1.00 0.00 ATOM 284 C GLU A 34 -8.427 -0.784 -4.547 1.00 0.00 ATOM 285 N PHE A 35 -7.111 -0.586 -4.691 1.00 0.00 ATOM 286 CA PHE A 35 -6.121 -1.547 -4.232 1.00 0.00 ATOM 287 CB PHE A 35 -4.705 -1.002 -4.552 1.00 0.00 ATOM 288 CG PHE A 35 -3.592 -1.800 -3.933 1.00 0.00 ATOM 289 CD1 PHE A 35 -3.211 -3.028 -4.472 1.00 0.00 ATOM 290 CD2 PHE A 35 -2.925 -1.325 -2.808 1.00 0.00 ATOM 291 CE1 PHE A 35 -2.175 -3.774 -3.892 1.00 0.00 ATOM 292 CE2 PHE A 35 -1.893 -2.058 -2.221 1.00 0.00 ATOM 293 CZ PHE A 35 -1.516 -3.285 -2.766 1.00 0.00 ATOM 294 O PHE A 35 -6.177 -2.859 -2.222 1.00 0.00 ATOM 295 C PHE A 35 -6.221 -1.728 -2.716 1.00 0.00 ATOM 296 N ALA A 36 -6.371 -0.603 -1.990 1.00 0.00 ATOM 297 CA ALA A 36 -6.515 -0.642 -0.530 1.00 0.00 ATOM 298 CB ALA A 36 -6.567 0.770 0.036 1.00 0.00 ATOM 299 O ALA A 36 -7.819 -2.290 0.661 1.00 0.00 ATOM 300 C ALA A 36 -7.806 -1.411 -0.201 1.00 0.00 ATOM 301 N LYS A 37 -8.906 -1.058 -0.865 1.00 0.00 ATOM 302 CA LYS A 37 -10.167 -1.750 -0.609 1.00 0.00 ATOM 303 CB LYS A 37 -11.249 -1.170 -1.523 1.00 0.00 ATOM 304 CG LYS A 37 -12.618 -1.805 -1.345 1.00 0.00 ATOM 305 CD LYS A 37 -13.657 -1.135 -2.230 1.00 0.00 ATOM 306 CE LYS A 37 -15.014 -1.802 -2.087 1.00 0.00 ATOM 307 NZ LYS A 37 -16.037 -1.170 -2.967 1.00 0.00 ATOM 308 O LYS A 37 -10.440 -4.110 -0.098 1.00 0.00 ATOM 309 C LYS A 37 -10.014 -3.256 -0.902 1.00 0.00 ATOM 310 N GLN A 38 -9.390 -3.601 -2.036 1.00 0.00 ATOM 311 CA GLN A 38 -9.157 -4.973 -2.413 1.00 0.00 ATOM 312 CB GLN A 38 -8.539 -5.040 -3.812 1.00 0.00 ATOM 313 CG GLN A 38 -9.488 -4.644 -4.929 1.00 0.00 ATOM 314 CD GLN A 38 -8.811 -4.613 -6.286 1.00 0.00 ATOM 315 OE1 GLN A 38 -7.599 -4.802 -6.389 1.00 0.00 ATOM 316 NE2 GLN A 38 -9.594 -4.373 -7.332 1.00 0.00 ATOM 317 O GLN A 38 -8.533 -6.797 -0.994 1.00 0.00 ATOM 318 C GLN A 38 -8.237 -5.675 -1.422 1.00 0.00 ATOM 319 N TRP A 39 -7.125 -5.035 -1.042 1.00 0.00 ATOM 320 CA TRP A 39 -6.204 -5.650 -0.106 1.00 0.00 ATOM 321 CB TRP A 39 -4.918 -4.820 -0.003 1.00 0.00 ATOM 322 CG TRP A 39 -3.918 -5.461 0.933 1.00 0.00 ATOM 323 CD1 TRP A 39 -3.093 -6.512 0.650 1.00 0.00 ATOM 324 CD2 TRP A 39 -3.691 -5.132 2.313 1.00 0.00 ATOM 325 CE2 TRP A 39 -2.718 -6.035 2.803 1.00 0.00 ATOM 326 CE3 TRP A 39 -4.217 -4.165 3.185 1.00 0.00 ATOM 327 NE1 TRP A 39 -2.372 -6.864 1.767 1.00 0.00 ATOM 328 CZ2 TRP A 39 -2.257 -6.003 4.127 1.00 0.00 ATOM 329 CZ3 TRP A 39 -3.760 -4.132 4.505 1.00 0.00 ATOM 330 CH2 TRP A 39 -2.789 -5.046 4.960 1.00 0.00 ATOM 331 O TRP A 39 -6.655 -6.878 1.900 1.00 0.00 ATOM 332 C TRP A 39 -6.803 -5.825 1.281 1.00 0.00 ATOM 333 N LEU A 40 -7.477 -4.789 1.765 1.00 0.00 ATOM 334 CA LEU A 40 -8.095 -4.831 3.080 1.00 0.00 ATOM 335 CB LEU A 40 -8.769 -3.502 3.443 1.00 0.00 ATOM 336 CG LEU A 40 -7.709 -2.359 3.638 1.00 0.00 ATOM 337 CD1 LEU A 40 -8.417 -1.021 3.670 1.00 0.00 ATOM 338 CD2 LEU A 40 -6.979 -2.569 4.952 1.00 0.00 ATOM 339 O LEU A 40 -9.194 -6.710 4.101 1.00 0.00 ATOM 340 C LEU A 40 -9.095 -5.977 3.109 1.00 0.00 ATOM 341 N SER A 41 -9.808 -6.154 2.032 1.00 0.00 ATOM 342 CA SER A 41 -10.779 -7.236 1.933 1.00 0.00 ATOM 343 CB SER A 41 -11.549 -7.145 0.614 1.00 0.00 ATOM 344 OG SER A 41 -12.360 -5.984 0.576 1.00 0.00 ATOM 345 O SER A 41 -10.553 -9.546 2.561 1.00 0.00 ATOM 346 C SER A 41 -10.062 -8.590 1.958 1.00 0.00 ATOM 347 N SER A 42 -8.936 -8.668 1.278 1.00 0.00 ATOM 348 CA SER A 42 -8.182 -9.920 1.245 1.00 0.00 ATOM 349 CB SER A 42 -6.933 -9.757 0.376 1.00 0.00 ATOM 350 OG SER A 42 -7.280 -9.521 -0.977 1.00 0.00 ATOM 351 O SER A 42 -7.434 -11.505 2.873 1.00 0.00 ATOM 352 C SER A 42 -7.718 -10.332 2.639 1.00 0.00 ATOM 353 N ILE A 43 -7.585 -9.365 3.546 1.00 0.00 ATOM 354 CA ILE A 43 -7.124 -9.661 4.896 1.00 0.00 ATOM 355 CB ILE A 43 -5.751 -8.841 5.138 1.00 0.00 ATOM 356 CG1 ILE A 43 -4.972 -9.463 6.304 1.00 0.00 ATOM 357 CG2 ILE A 43 -6.072 -7.375 5.422 1.00 0.00 ATOM 358 CD1 ILE A 43 -3.622 -8.829 6.547 1.00 0.00 ATOM 359 O ILE A 43 -8.038 -10.064 7.055 1.00 0.00 ATOM 360 C ILE A 43 -8.267 -9.839 5.867 1.00 0.00 ATOM 361 N GLY A 44 -9.496 -9.708 5.377 1.00 0.00 ATOM 362 CA GLY A 44 -10.642 -9.829 6.257 1.00 0.00 ATOM 363 O GLY A 44 -10.998 -8.785 8.374 1.00 0.00 ATOM 364 C GLY A 44 -10.672 -8.643 7.202 1.00 0.00 ATOM 365 N GLU A 45 -10.279 -7.474 6.706 1.00 0.00 ATOM 366 CA GLU A 45 -10.252 -6.272 7.531 1.00 0.00 ATOM 367 CB GLU A 45 -9.138 -5.314 7.087 1.00 0.00 ATOM 368 CG GLU A 45 -7.725 -5.860 7.137 1.00 0.00 ATOM 369 CD GLU A 45 -7.201 -6.079 8.548 1.00 0.00 ATOM 370 OE1 GLU A 45 -7.743 -5.482 9.502 1.00 0.00 ATOM 371 OE2 GLU A 45 -6.221 -6.839 8.701 1.00 0.00 ATOM 372 O GLU A 45 -12.254 -5.602 6.390 1.00 0.00 ATOM 373 C GLU A 45 -11.554 -5.493 7.394 1.00 0.00 ATOM 374 N GLU A 46 -11.881 -4.686 8.451 1.00 0.00 ATOM 375 CA GLU A 46 -13.091 -3.882 8.424 1.00 0.00 ATOM 376 CB GLU A 46 -14.028 -4.354 9.539 1.00 0.00 ATOM 377 CG GLU A 46 -14.557 -5.765 9.348 1.00 0.00 ATOM 378 CD GLU A 46 -15.521 -6.178 10.443 1.00 0.00 ATOM 379 OE1 GLU A 46 -15.739 -5.377 11.375 1.00 0.00 ATOM 380 OE2 GLU A 46 -16.056 -7.305 10.370 1.00 0.00 ATOM 381 O GLU A 46 -11.853 -2.084 9.415 1.00 0.00 ATOM 382 C GLU A 46 -12.805 -2.412 8.689 1.00 0.00 ATOM 383 N GLY A 47 -13.618 -1.570 8.034 1.00 0.00 ATOM 384 CA GLY A 47 -13.440 -0.135 8.212 1.00 0.00 ATOM 385 O GLY A 47 -15.511 0.208 9.341 1.00 0.00 ATOM 386 C GLY A 47 -14.293 0.398 9.349 1.00 0.00 ATOM 387 N ALA A 48 -13.705 1.055 10.321 1.00 0.00 ATOM 388 CA ALA A 48 -14.463 1.557 11.463 1.00 0.00 ATOM 389 CB ALA A 48 -14.335 0.630 12.664 1.00 0.00 ATOM 390 O ALA A 48 -12.752 3.237 11.589 1.00 0.00 ATOM 391 C ALA A 48 -13.868 2.866 11.953 1.00 0.00 ATOM 392 N THR A 49 -14.646 3.580 12.754 1.00 0.00 ATOM 393 CA THR A 49 -14.195 4.830 13.354 1.00 0.00 ATOM 394 CB THR A 49 -15.030 6.002 12.806 1.00 0.00 ATOM 395 CG2 THR A 49 -14.508 7.325 13.346 1.00 0.00 ATOM 396 OG1 THR A 49 -14.952 6.020 11.376 1.00 0.00 ATOM 397 O THR A 49 -15.451 4.667 15.395 1.00 0.00 ATOM 398 C THR A 49 -14.343 4.742 14.864 1.00 0.00 ATOM 399 N VAL A 50 -13.210 4.676 15.550 1.00 0.00 ATOM 400 CA VAL A 50 -13.208 4.603 17.003 1.00 0.00 ATOM 401 CB VAL A 50 -11.860 4.088 17.541 1.00 0.00 ATOM 402 CG1 VAL A 50 -11.852 4.107 19.061 1.00 0.00 ATOM 403 CG2 VAL A 50 -11.611 2.662 17.077 1.00 0.00 ATOM 404 O VAL A 50 -12.886 6.973 16.993 1.00 0.00 ATOM 405 C VAL A 50 -13.464 6.016 17.512 1.00 0.00 ATOM 406 N THR A 51 -14.382 6.157 18.468 1.00 0.00 ATOM 407 CA THR A 51 -14.704 7.468 19.023 1.00 0.00 ATOM 408 CB THR A 51 -15.686 7.322 20.186 1.00 0.00 ATOM 409 CG2 THR A 51 -16.182 8.677 20.647 1.00 0.00 ATOM 410 OG1 THR A 51 -16.817 6.685 19.661 1.00 0.00 ATOM 411 O THR A 51 -12.763 7.453 20.490 1.00 0.00 ATOM 412 C THR A 51 -13.479 8.101 19.700 1.00 0.00 ATOM 413 N SER A 52 -13.222 9.448 19.358 1.00 0.00 ATOM 414 CA SER A 52 -12.070 10.130 19.914 1.00 0.00 ATOM 415 CB SER A 52 -11.250 9.353 20.869 1.00 0.00 ATOM 416 OG SER A 52 -10.647 8.186 20.314 1.00 0.00 ATOM 417 O SER A 52 -10.238 11.264 18.853 1.00 0.00 ATOM 418 C SER A 52 -11.094 10.379 18.779 1.00 0.00 ATOM 419 N GLU A 53 -11.257 9.591 17.718 1.00 0.00 ATOM 420 CA GLU A 53 -10.449 9.693 16.502 1.00 0.00 ATOM 421 CB GLU A 53 -9.743 8.357 16.213 1.00 0.00 ATOM 422 CG GLU A 53 -8.855 7.842 17.328 1.00 0.00 ATOM 423 CD GLU A 53 -7.601 8.655 17.521 1.00 0.00 ATOM 424 OE1 GLU A 53 -6.979 9.182 16.580 1.00 0.00 ATOM 425 OE2 GLU A 53 -7.168 8.765 18.691 1.00 0.00 ATOM 426 O GLU A 53 -12.557 10.048 15.442 1.00 0.00 ATOM 427 C GLU A 53 -11.355 10.296 15.445 1.00 0.00 ATOM 428 N GLU A 54 -10.782 11.078 14.542 1.00 0.00 ATOM 429 CA GLU A 54 -11.566 11.677 13.474 1.00 0.00 ATOM 430 CB GLU A 54 -11.431 13.200 13.519 1.00 0.00 ATOM 431 CG GLU A 54 -11.950 13.831 14.801 1.00 0.00 ATOM 432 CD GLU A 54 -11.701 15.325 14.857 1.00 0.00 ATOM 433 OE1 GLU A 54 -11.063 15.856 13.923 1.00 0.00 ATOM 434 OE2 GLU A 54 -12.145 15.965 15.833 1.00 0.00 ATOM 435 O GLU A 54 -10.859 11.944 11.200 1.00 0.00 ATOM 436 C GLU A 54 -11.077 11.166 12.128 1.00 0.00 ATOM 437 N CYS A 55 -10.888 9.853 12.042 1.00 0.00 ATOM 438 CA CYS A 55 -10.456 9.202 10.809 1.00 0.00 ATOM 439 CB CYS A 55 -8.934 9.265 10.682 1.00 0.00 ATOM 440 SG CYS A 55 -8.278 8.522 9.170 1.00 0.00 ATOM 441 O CYS A 55 -11.042 7.181 11.951 1.00 0.00 ATOM 442 C CYS A 55 -10.908 7.749 10.863 1.00 0.00 ATOM 443 N ARG A 56 -11.131 7.153 9.694 1.00 0.00 ATOM 444 CA ARG A 56 -11.544 5.752 9.603 1.00 0.00 ATOM 445 CB ARG A 56 -12.332 5.510 8.322 1.00 0.00 ATOM 446 CG ARG A 56 -13.690 6.214 8.303 1.00 0.00 ATOM 447 CD ARG A 56 -14.239 6.467 6.894 1.00 0.00 ATOM 448 NE ARG A 56 -13.372 7.377 6.150 1.00 0.00 ATOM 449 CZ ARG A 56 -13.470 8.704 6.166 1.00 0.00 ATOM 450 NH1 ARG A 56 -14.418 9.310 6.867 1.00 0.00 ATOM 451 NH2 ARG A 56 -12.609 9.437 5.468 1.00 0.00 ATOM 452 O ARG A 56 -9.359 5.180 8.753 1.00 0.00 ATOM 453 C ARG A 56 -10.333 4.829 9.418 1.00 0.00 ATOM 454 N PHE A 57 -10.423 3.616 9.943 1.00 0.00 ATOM 455 CA PHE A 57 -9.313 2.676 9.860 1.00 0.00 ATOM 456 CB PHE A 57 -8.583 2.649 11.204 1.00 0.00 ATOM 457 CG PHE A 57 -8.029 3.982 11.620 1.00 0.00 ATOM 458 CD1 PHE A 57 -8.763 4.830 12.431 1.00 0.00 ATOM 459 CD2 PHE A 57 -6.774 4.388 11.201 1.00 0.00 ATOM 460 CE1 PHE A 57 -8.254 6.057 12.813 1.00 0.00 ATOM 461 CE2 PHE A 57 -6.266 5.615 11.582 1.00 0.00 ATOM 462 CZ PHE A 57 -6.999 6.448 12.385 1.00 0.00 ATOM 463 O PHE A 57 -10.927 0.914 9.832 1.00 0.00 ATOM 464 C PHE A 57 -9.786 1.265 9.548 1.00 0.00 ATOM 465 N CYS A 58 -8.873 0.427 9.080 1.00 0.00 ATOM 466 CA CYS A 58 -9.213 -0.961 8.822 1.00 0.00 ATOM 467 CB CYS A 58 -8.805 -1.372 7.386 1.00 0.00 ATOM 468 SG CYS A 58 -9.599 -0.340 6.145 1.00 0.00 ATOM 469 O CYS A 58 -7.388 -1.434 10.289 1.00 0.00 ATOM 470 C CYS A 58 -8.505 -1.762 9.894 1.00 0.00 ATOM 471 N HIS A 59 -9.186 -2.768 10.420 1.00 0.00 ATOM 472 CA HIS A 59 -8.597 -3.587 11.460 1.00 0.00 ATOM 473 CB HIS A 59 -8.991 -3.057 12.840 1.00 0.00 ATOM 474 CG HIS A 59 -10.457 -3.147 13.125 1.00 0.00 ATOM 475 CD2 HIS A 59 -11.323 -4.079 13.833 1.00 0.00 ATOM 476 ND1 HIS A 59 -11.360 -2.203 12.686 1.00 0.00 ATOM 477 CE1 HIS A 59 -12.593 -2.552 13.095 1.00 0.00 ATOM 478 NE2 HIS A 59 -12.578 -3.676 13.784 1.00 0.00 ATOM 479 O HIS A 59 -10.094 -5.259 10.666 1.00 0.00 ATOM 480 C HIS A 59 -9.089 -5.009 11.319 1.00 0.00 ATOM 481 N SER A 60 -8.235 -5.826 12.140 1.00 0.00 ATOM 482 CA SER A 60 -8.562 -7.238 12.209 1.00 0.00 ATOM 483 CB SER A 60 -7.721 -8.032 11.207 1.00 0.00 ATOM 484 OG SER A 60 -6.344 -7.973 11.538 1.00 0.00 ATOM 485 O SER A 60 -7.390 -6.926 14.258 1.00 0.00 ATOM 486 C SER A 60 -8.219 -7.592 13.642 1.00 0.00 ATOM 487 N GLN A 61 -8.854 -8.621 14.184 1.00 0.00 ATOM 488 CA GLN A 61 -8.587 -9.004 15.564 1.00 0.00 ATOM 489 CB GLN A 61 -9.793 -9.735 16.156 1.00 0.00 ATOM 490 CG GLN A 61 -11.062 -8.897 16.208 1.00 0.00 ATOM 491 CD GLN A 61 -12.244 -9.665 16.768 1.00 0.00 ATOM 492 OE1 GLN A 61 -12.110 -10.817 17.181 1.00 0.00 ATOM 493 NE2 GLN A 61 -13.408 -9.025 16.783 1.00 0.00 ATOM 494 O GLN A 61 -7.036 -10.289 16.859 1.00 0.00 ATOM 495 C GLN A 61 -7.410 -9.946 15.738 1.00 0.00 ATOM 496 N LYS A 62 -6.822 -10.355 14.626 1.00 0.00 ATOM 497 CA LYS A 62 -5.702 -11.271 14.674 1.00 0.00 ATOM 498 CB LYS A 62 -5.416 -11.847 13.285 1.00 0.00 ATOM 499 CG LYS A 62 -6.500 -12.773 12.762 1.00 0.00 ATOM 500 CD LYS A 62 -6.136 -13.334 11.396 1.00 0.00 ATOM 501 CE LYS A 62 -7.221 -14.261 10.874 1.00 0.00 ATOM 502 NZ LYS A 62 -6.872 -14.826 9.540 1.00 0.00 ATOM 503 O LYS A 62 -4.207 -9.398 14.828 1.00 0.00 ATOM 504 C LYS A 62 -4.436 -10.568 15.143 1.00 0.00 ATOM 505 N ALA A 63 -3.599 -11.275 15.916 1.00 0.00 ATOM 506 CA ALA A 63 -2.361 -10.659 16.397 1.00 0.00 ATOM 507 CB ALA A 63 -1.662 -11.582 17.385 1.00 0.00 ATOM 508 O ALA A 63 -1.713 -10.980 14.106 1.00 0.00 ATOM 509 C ALA A 63 -1.488 -10.399 15.172 1.00 0.00 ATOM 510 N PRO A 64 -0.510 -9.502 15.293 1.00 0.00 ATOM 511 CA PRO A 64 0.399 -9.153 14.201 1.00 0.00 ATOM 512 CB PRO A 64 1.524 -8.413 14.884 1.00 0.00 ATOM 513 CG PRO A 64 0.774 -7.662 15.962 1.00 0.00 ATOM 514 CD PRO A 64 -0.026 -8.824 16.548 1.00 0.00 ATOM 515 O PRO A 64 1.205 -10.216 12.229 1.00 0.00 ATOM 516 C PRO A 64 1.048 -10.309 13.443 1.00 0.00 ATOM 517 N ASP A 65 1.554 -11.318 14.150 1.00 0.00 ATOM 518 CA ASP A 65 2.213 -12.432 13.481 1.00 0.00 ATOM 519 CB ASP A 65 2.599 -13.512 14.494 1.00 0.00 ATOM 520 CG ASP A 65 3.777 -13.106 15.357 1.00 0.00 ATOM 521 OD1 ASP A 65 4.438 -12.100 15.026 1.00 0.00 ATOM 522 OD2 ASP A 65 4.040 -13.796 16.365 1.00 0.00 ATOM 523 O ASP A 65 1.767 -13.377 11.319 1.00 0.00 ATOM 524 C ASP A 65 1.318 -13.092 12.438 1.00 0.00 ATOM 525 N GLU A 66 0.051 -13.315 12.800 1.00 0.00 ATOM 526 CA GLU A 66 -0.906 -13.941 11.897 1.00 0.00 ATOM 527 CB GLU A 66 -2.261 -14.109 12.586 1.00 0.00 ATOM 528 CG GLU A 66 -2.277 -15.168 13.677 1.00 0.00 ATOM 529 CD GLU A 66 -3.597 -15.220 14.418 1.00 0.00 ATOM 530 OE1 GLU A 66 -4.475 -14.380 14.130 1.00 0.00 ATOM 531 OE2 GLU A 66 -3.755 -16.103 15.290 1.00 0.00 ATOM 532 O GLU A 66 -1.150 -13.623 9.526 1.00 0.00 ATOM 533 C GLU A 66 -1.115 -13.100 10.638 1.00 0.00 ATOM 534 N VAL A 67 -1.242 -11.803 10.817 1.00 0.00 ATOM 535 CA VAL A 67 -1.433 -10.884 9.702 1.00 0.00 ATOM 536 CB VAL A 67 -1.801 -9.448 10.247 1.00 0.00 ATOM 537 CG1 VAL A 67 -1.773 -8.429 9.109 1.00 0.00 ATOM 538 CG2 VAL A 67 -3.180 -9.463 10.893 1.00 0.00 ATOM 539 O VAL A 67 -0.325 -10.739 7.584 1.00 0.00 ATOM 540 C VAL A 67 -0.200 -10.839 8.800 1.00 0.00 ATOM 541 N ILE A 68 0.991 -10.879 9.387 1.00 0.00 ATOM 542 CA ILE A 68 2.202 -10.839 8.575 1.00 0.00 ATOM 543 CB ILE A 68 3.476 -10.773 9.500 1.00 0.00 ATOM 544 CG1 ILE A 68 3.465 -9.473 10.314 1.00 0.00 ATOM 545 CG2 ILE A 68 4.746 -10.895 8.637 1.00 0.00 ATOM 546 CD1 ILE A 68 4.628 -9.280 11.317 1.00 0.00 ATOM 547 O ILE A 68 2.565 -11.929 6.484 1.00 0.00 ATOM 548 C ILE A 68 2.252 -12.052 7.659 1.00 0.00 ATOM 549 N GLU A 69 1.915 -13.221 8.197 1.00 0.00 ATOM 550 CA GLU A 69 1.894 -14.453 7.416 1.00 0.00 ATOM 551 CB GLU A 69 1.504 -15.640 8.300 1.00 0.00 ATOM 552 CG GLU A 69 1.501 -16.977 7.577 1.00 0.00 ATOM 553 CD GLU A 69 1.143 -18.132 8.490 1.00 0.00 ATOM 554 OE1 GLU A 69 0.911 -17.889 9.694 1.00 0.00 ATOM 555 OE2 GLU A 69 1.094 -19.281 8.004 1.00 0.00 ATOM 556 O GLU A 69 1.219 -14.749 5.145 1.00 0.00 ATOM 557 C GLU A 69 0.900 -14.368 6.275 1.00 0.00 ATOM 558 N ALA A 70 -0.298 -13.859 6.547 1.00 0.00 ATOM 559 CA ALA A 70 -1.286 -13.740 5.486 1.00 0.00 ATOM 560 CB ALA A 70 -2.617 -13.214 6.102 1.00 0.00 ATOM 561 O ALA A 70 -0.980 -13.123 3.192 1.00 0.00 ATOM 562 C ALA A 70 -0.791 -12.817 4.373 1.00 0.00 ATOM 563 N ILE A 71 -0.147 -11.702 4.735 1.00 0.00 ATOM 564 CA ILE A 71 0.345 -10.757 3.729 1.00 0.00 ATOM 565 CB ILE A 71 0.856 -9.458 4.378 1.00 0.00 ATOM 566 CG1 ILE A 71 -0.307 -8.671 4.985 1.00 0.00 ATOM 567 CG2 ILE A 71 1.542 -8.580 3.342 1.00 0.00 ATOM 568 CD1 ILE A 71 0.128 -7.519 5.865 1.00 0.00 ATOM 569 O ILE A 71 1.670 -10.935 1.733 1.00 0.00 ATOM 570 C ILE A 71 1.501 -11.311 2.892 1.00 0.00 ATOM 571 N LYS A 72 2.296 -12.200 3.481 1.00 0.00 ATOM 572 CA LYS A 72 3.432 -12.777 2.774 1.00 0.00 ATOM 573 CB LYS A 72 4.297 -13.593 3.706 1.00 0.00 ATOM 574 CG LYS A 72 5.459 -14.365 3.095 1.00 0.00 ATOM 575 CD LYS A 72 6.104 -15.262 4.164 1.00 0.00 ATOM 576 CE LYS A 72 7.220 -16.136 3.611 1.00 0.00 ATOM 577 NZ LYS A 72 7.853 -16.957 4.703 1.00 0.00 ATOM 578 O LYS A 72 3.426 -13.535 0.480 1.00 0.00 ATOM 579 C LYS A 72 2.865 -13.560 1.577 1.00 0.00 ATOM 580 N GLN A 73 1.740 -14.243 1.796 1.00 0.00 ATOM 581 CA GLN A 73 1.092 -15.011 0.738 1.00 0.00 ATOM 582 CB GLN A 73 -0.034 -15.873 1.367 1.00 0.00 ATOM 583 CG GLN A 73 0.470 -16.923 2.347 1.00 0.00 ATOM 584 CD GLN A 73 1.464 -17.855 1.699 1.00 0.00 ATOM 585 OE1 GLN A 73 1.304 -18.159 0.527 1.00 0.00 ATOM 586 NE2 GLN A 73 2.518 -18.288 2.430 1.00 0.00 ATOM 587 O GLN A 73 0.420 -14.571 -1.523 1.00 0.00 ATOM 588 C GLN A 73 0.606 -14.112 -0.396 1.00 0.00 ATOM 589 N ASN A 74 0.398 -12.826 -0.114 1.00 0.00 ATOM 590 CA ASN A 74 -0.071 -11.907 -1.139 1.00 0.00 ATOM 591 CB ASN A 74 -1.232 -10.997 -0.609 1.00 0.00 ATOM 592 CG ASN A 74 -2.409 -11.802 -0.014 1.00 0.00 ATOM 593 ND2 ASN A 74 -2.811 -11.550 1.261 1.00 0.00 ATOM 594 OD1 ASN A 74 -2.915 -12.684 -0.695 1.00 0.00 ATOM 595 O ASN A 74 0.770 -10.127 -2.529 1.00 0.00 ATOM 596 C ASN A 74 1.039 -11.053 -1.744 1.00 0.00 ATOM 597 N GLY A 75 2.297 -11.377 -1.360 1.00 0.00 ATOM 598 CA GLY A 75 3.447 -10.656 -1.888 1.00 0.00 ATOM 599 O GLY A 75 4.873 -8.747 -1.612 1.00 0.00 ATOM 600 C GLY A 75 4.003 -9.473 -1.109 1.00 0.00 ATOM 601 N TYR A 76 3.533 -9.267 0.114 1.00 0.00 ATOM 602 CA TYR A 76 4.025 -8.150 0.913 1.00 0.00 ATOM 603 CB TYR A 76 2.875 -7.480 1.673 1.00 0.00 ATOM 604 CG TYR A 76 1.786 -6.915 0.800 1.00 0.00 ATOM 605 CD1 TYR A 76 0.872 -7.751 0.154 1.00 0.00 ATOM 606 CD2 TYR A 76 1.655 -5.537 0.630 1.00 0.00 ATOM 607 CE1 TYR A 76 -0.148 -7.226 -0.637 1.00 0.00 ATOM 608 CE2 TYR A 76 0.644 -5.002 -0.157 1.00 0.00 ATOM 609 CZ TYR A 76 -0.254 -5.848 -0.788 1.00 0.00 ATOM 610 OH TYR A 76 -1.250 -5.308 -1.567 1.00 0.00 ATOM 611 O TYR A 76 5.009 -9.678 2.462 1.00 0.00 ATOM 612 C TYR A 76 5.115 -8.605 1.882 1.00 0.00 ATOM 613 N PHE A 77 6.171 -7.809 2.034 1.00 0.00 ATOM 614 CA PHE A 77 7.250 -8.147 2.963 1.00 0.00 ATOM 615 CB PHE A 77 8.542 -8.412 2.188 1.00 0.00 ATOM 616 CG PHE A 77 8.450 -9.572 1.237 1.00 0.00 ATOM 617 CD1 PHE A 77 8.095 -9.373 -0.086 1.00 0.00 ATOM 618 CD2 PHE A 77 8.719 -10.859 1.665 1.00 0.00 ATOM 619 CE1 PHE A 77 8.010 -10.440 -0.961 1.00 0.00 ATOM 620 CE2 PHE A 77 8.635 -11.926 0.790 1.00 0.00 ATOM 621 CZ PHE A 77 8.282 -11.720 -0.517 1.00 0.00 ATOM 622 O PHE A 77 7.414 -5.826 3.578 1.00 0.00 ATOM 623 C PHE A 77 7.497 -6.991 3.949 1.00 0.00 ATOM 624 N ILE A 78 7.827 -7.304 5.204 1.00 0.00 ATOM 625 CA ILE A 78 8.050 -6.303 6.205 1.00 0.00 ATOM 626 CB ILE A 78 7.550 -6.770 7.607 1.00 0.00 ATOM 627 CG1 ILE A 78 6.074 -7.160 7.534 1.00 0.00 ATOM 628 CG2 ILE A 78 7.750 -5.676 8.647 1.00 0.00 ATOM 629 CD1 ILE A 78 5.508 -7.704 8.827 1.00 0.00 ATOM 630 O ILE A 78 10.404 -6.765 6.389 1.00 0.00 ATOM 631 C ILE A 78 9.521 -5.899 6.364 1.00 0.00 ATOM 632 N TYR A 79 9.738 -4.634 6.517 1.00 0.00 ATOM 633 CA TYR A 79 11.110 -4.157 6.668 1.00 0.00 ATOM 634 CB TYR A 79 11.312 -2.803 5.984 1.00 0.00 ATOM 635 CG TYR A 79 11.215 -2.858 4.476 1.00 0.00 ATOM 636 CD1 TYR A 79 10.038 -2.509 3.825 1.00 0.00 ATOM 637 CD2 TYR A 79 12.300 -3.260 3.708 1.00 0.00 ATOM 638 CE1 TYR A 79 9.941 -2.556 2.447 1.00 0.00 ATOM 639 CE2 TYR A 79 12.221 -3.312 2.330 1.00 0.00 ATOM 640 CZ TYR A 79 11.028 -2.956 1.701 1.00 0.00 ATOM 641 OH TYR A 79 10.934 -3.004 0.330 1.00 0.00 ATOM 642 O TYR A 79 12.525 -4.291 8.597 1.00 0.00 ATOM 643 C TYR A 79 11.432 -3.976 8.141 1.00 0.00 ATOM 644 N LYS A 80 10.476 -3.446 8.890 1.00 0.00 ATOM 645 CA LYS A 80 10.696 -3.174 10.298 1.00 0.00 ATOM 646 CB LYS A 80 10.524 -1.497 10.442 1.00 0.00 ATOM 647 CG LYS A 80 11.352 -0.683 11.427 1.00 0.00 ATOM 648 CD LYS A 80 11.380 0.791 11.015 1.00 0.00 ATOM 649 CE LYS A 80 12.709 1.446 11.376 1.00 0.00 ATOM 650 NZ LYS A 80 12.968 2.655 10.535 1.00 0.00 ATOM 651 O LYS A 80 9.884 -3.619 12.504 1.00 0.00 ATOM 652 C LYS A 80 9.777 -3.853 11.304 1.00 0.00 ATOM 653 N MET A 81 8.665 -4.982 10.480 1.00 0.00 ATOM 654 CA MET A 81 8.135 -5.314 11.795 1.00 0.00 ATOM 655 CB MET A 81 6.713 -5.808 11.688 1.00 0.00 ATOM 656 CG MET A 81 6.126 -6.380 12.931 1.00 0.00 ATOM 657 SD MET A 81 5.195 -5.080 13.781 1.00 0.00 ATOM 658 CE MET A 81 3.776 -5.140 12.676 1.00 0.00 ATOM 659 O MET A 81 9.426 -7.339 11.708 1.00 0.00 ATOM 660 C MET A 81 9.013 -6.409 12.408 1.00 0.00 ATOM 661 N GLU A 82 9.337 -6.289 13.691 1.00 0.00 ATOM 662 CA GLU A 82 10.151 -7.304 14.355 1.00 0.00 ATOM 663 CB GLU A 82 10.325 -6.963 15.830 1.00 0.00 ATOM 664 CG GLU A 82 11.181 -7.963 16.606 1.00 0.00 ATOM 665 CD GLU A 82 11.285 -7.649 18.087 1.00 0.00 ATOM 666 OE1 GLU A 82 10.908 -6.530 18.503 1.00 0.00 ATOM 667 OE2 GLU A 82 11.749 -8.527 18.844 1.00 0.00 ATOM 668 O GLU A 82 8.267 -8.790 14.370 1.00 0.00 ATOM 669 C GLU A 82 9.477 -8.662 14.195 1.00 0.00 ATOM 670 N GLY A 83 10.311 -9.728 13.861 1.00 0.00 ATOM 671 CA GLY A 83 9.784 -11.069 13.701 1.00 0.00 ATOM 672 O GLY A 83 8.554 -12.407 12.150 1.00 0.00 ATOM 673 C GLY A 83 9.059 -11.311 12.385 1.00 0.00 ATOM 674 N CYS A 84 9.005 -10.310 11.517 1.00 0.00 ATOM 675 CA CYS A 84 8.315 -10.472 10.235 1.00 0.00 ATOM 676 CB CYS A 84 7.732 -9.166 9.822 1.00 0.00 ATOM 677 SG CYS A 84 6.407 -8.594 10.932 1.00 0.00 ATOM 678 O CYS A 84 10.510 -10.776 9.330 1.00 0.00 ATOM 679 C CYS A 84 9.297 -10.894 9.158 1.00 0.00 ATOM 680 N ASN A 85 8.779 -11.379 8.036 1.00 0.00 ATOM 681 CA ASN A 85 9.621 -11.794 6.925 1.00 0.00 ATOM 682 CB ASN A 85 8.857 -12.883 6.198 1.00 0.00 ATOM 683 CG ASN A 85 9.508 -13.379 4.963 1.00 0.00 ATOM 684 ND2 ASN A 85 9.594 -14.693 4.860 1.00 0.00 ATOM 685 OD1 ASN A 85 9.850 -12.642 4.052 1.00 0.00 ATOM 686 O ASN A 85 8.785 -9.894 5.712 1.00 0.00 ATOM 687 C ASN A 85 9.774 -10.563 6.035 1.00 0.00 ENDMDL EXPDTA 2hfqA MODEL 2 REMARK 44 REMARK 44 model 2 is called 2hfqA ATOM 1 N MET A 1 14.322 -0.371 -9.745 1.00 0.00 ATOM 2 CA MET A 1 12.866 -0.201 -9.543 1.00 0.00 ATOM 3 CB MET A 1 12.203 -1.565 -9.334 1.00 0.00 ATOM 4 CG MET A 1 10.690 -1.510 -9.228 1.00 0.00 ATOM 5 SD MET A 1 9.957 -3.150 -9.077 1.00 0.00 ATOM 6 CE MET A 1 8.221 -2.732 -8.989 1.00 0.00 ATOM 7 O MET A 1 13.230 0.524 -7.289 1.00 0.00 ATOM 8 C MET A 1 12.616 0.700 -8.341 1.00 0.00 ATOM 9 N GLN A 2 11.730 1.672 -8.499 1.00 0.00 ATOM 10 CA GLN A 2 11.443 2.613 -7.428 1.00 0.00 ATOM 11 CB GLN A 2 11.383 4.051 -7.964 1.00 0.00 ATOM 12 CG GLN A 2 10.333 4.272 -9.045 1.00 0.00 ATOM 13 CD GLN A 2 10.211 5.723 -9.466 1.00 0.00 ATOM 14 OE1 GLN A 2 9.130 6.185 -9.833 1.00 0.00 ATOM 15 NE2 GLN A 2 11.317 6.453 -9.429 1.00 0.00 ATOM 16 O GLN A 2 9.069 2.242 -7.338 1.00 0.00 ATOM 17 C GLN A 2 10.139 2.242 -6.729 1.00 0.00 ATOM 18 N ILE A 3 10.233 1.907 -5.456 1.00 0.00 ATOM 19 CA ILE A 3 9.050 1.568 -4.686 1.00 0.00 ATOM 20 CB ILE A 3 9.370 0.653 -3.486 1.00 0.00 ATOM 21 CG1 ILE A 3 10.562 1.192 -2.685 1.00 0.00 ATOM 22 CG2 ILE A 3 9.632 -0.766 -3.965 1.00 0.00 ATOM 23 CD1 ILE A 3 10.872 0.389 -1.439 1.00 0.00 ATOM 24 O ILE A 3 8.959 3.681 -3.549 1.00 0.00 ATOM 25 C ILE A 3 8.351 2.825 -4.199 1.00 0.00 ATOM 26 N HIS A 4 7.082 2.946 -4.542 1.00 0.00 ATOM 27 CA HIS A 4 6.283 4.074 -4.102 1.00 0.00 ATOM 28 CB HIS A 4 5.205 4.428 -5.135 1.00 0.00 ATOM 29 CG HIS A 4 5.739 4.740 -6.500 1.00 0.00 ATOM 30 CD2 HIS A 4 6.975 5.118 -6.911 1.00 0.00 ATOM 31 ND1 HIS A 4 4.966 4.684 -7.637 1.00 0.00 ATOM 32 CE1 HIS A 4 5.698 5.011 -8.687 1.00 0.00 ATOM 33 NE2 HIS A 4 6.920 5.278 -8.272 1.00 0.00 ATOM 34 O HIS A 4 4.770 2.852 -2.715 1.00 0.00 ATOM 35 C HIS A 4 5.635 3.727 -2.777 1.00 0.00 ATOM 36 N VAL A 5 6.082 4.386 -1.721 1.00 0.00 ATOM 37 CA VAL A 5 5.603 4.100 -0.380 1.00 0.00 ATOM 38 CB VAL A 5 6.667 4.452 0.683 1.00 0.00 ATOM 39 CG1 VAL A 5 6.198 4.057 2.073 1.00 0.00 ATOM 40 CG2 VAL A 5 7.994 3.785 0.350 1.00 0.00 ATOM 41 O VAL A 5 4.355 6.093 0.122 1.00 0.00 ATOM 42 C VAL A 5 4.322 4.875 -0.090 1.00 0.00 ATOM 43 N TYR A 6 3.198 4.174 -0.112 1.00 0.00 ATOM 44 CA TYR A 6 1.916 4.785 0.199 1.00 0.00 ATOM 45 CB TYR A 6 0.845 4.345 -0.800 1.00 0.00 ATOM 46 CG TYR A 6 0.953 5.036 -2.141 1.00 0.00 ATOM 47 CD1 TYR A 6 1.675 4.472 -3.184 1.00 0.00 ATOM 48 CD2 TYR A 6 0.331 6.259 -2.360 1.00 0.00 ATOM 49 CE1 TYR A 6 1.772 5.106 -4.408 1.00 0.00 ATOM 50 CE2 TYR A 6 0.422 6.898 -3.581 1.00 0.00 ATOM 51 CZ TYR A 6 1.144 6.318 -4.601 1.00 0.00 ATOM 52 OH TYR A 6 1.241 6.954 -5.817 1.00 0.00 ATOM 53 O TYR A 6 0.972 3.373 1.897 1.00 0.00 ATOM 54 C TYR A 6 1.485 4.458 1.622 1.00 0.00 ATOM 55 N ASP A 7 1.721 5.406 2.515 1.00 0.00 ATOM 56 CA ASP A 7 1.336 5.286 3.915 1.00 0.00 ATOM 57 CB ASP A 7 1.946 6.452 4.697 1.00 0.00 ATOM 58 CG ASP A 7 1.806 6.312 6.196 1.00 0.00 ATOM 59 OD1 ASP A 7 1.127 7.157 6.817 1.00 0.00 ATOM 60 OD2 ASP A 7 2.397 5.377 6.767 1.00 0.00 ATOM 61 O ASP A 7 -0.824 6.308 3.757 1.00 0.00 ATOM 62 C ASP A 7 -0.185 5.300 4.033 1.00 0.00 ATOM 63 N THR A 8 -0.767 4.179 4.416 1.00 0.00 ATOM 64 CA THR A 8 -2.214 4.051 4.423 1.00 0.00 ATOM 65 CB THR A 8 -2.644 2.787 3.658 1.00 0.00 ATOM 66 CG2 THR A 8 -4.149 2.770 3.431 1.00 0.00 ATOM 67 OG1 THR A 8 -1.970 2.738 2.393 1.00 0.00 ATOM 68 O THR A 8 -2.298 3.242 6.692 1.00 0.00 ATOM 69 C THR A 8 -2.771 4.006 5.845 1.00 0.00 ATOM 70 N TYR A 9 -3.766 4.846 6.102 1.00 0.00 ATOM 71 CA TYR A 9 -4.465 4.848 7.376 1.00 0.00 ATOM 72 CB TYR A 9 -4.739 6.277 7.848 1.00 0.00 ATOM 73 CG TYR A 9 -3.500 7.087 8.156 1.00 0.00 ATOM 74 CD1 TYR A 9 -2.921 7.905 7.194 1.00 0.00 ATOM 75 CD2 TYR A 9 -2.918 7.040 9.415 1.00 0.00 ATOM 76 CE1 TYR A 9 -1.796 8.653 7.479 1.00 0.00 ATOM 77 CE2 TYR A 9 -1.792 7.783 9.706 1.00 0.00 ATOM 78 CZ TYR A 9 -1.236 8.587 8.737 1.00 0.00 ATOM 79 OH TYR A 9 -0.115 9.328 9.028 1.00 0.00 ATOM 80 O TYR A 9 -6.700 4.547 6.565 1.00 0.00 ATOM 81 C TYR A 9 -5.790 4.103 7.258 1.00 0.00 ATOM 82 N VAL A 10 -5.879 2.960 7.915 1.00 0.00 ATOM 83 CA VAL A 10 -7.127 2.217 7.973 1.00 0.00 ATOM 84 CB VAL A 10 -6.972 0.819 7.328 1.00 0.00 ATOM 85 CG1 VAL A 10 -8.188 -0.053 7.596 1.00 0.00 ATOM 86 CG2 VAL A 10 -6.740 0.954 5.831 1.00 0.00 ATOM 87 O VAL A 10 -6.973 1.388 10.221 1.00 0.00 ATOM 88 C VAL A 10 -7.580 2.093 9.424 1.00 0.00 ATOM 89 N LYS A 11 -8.645 2.795 9.765 1.00 0.00 ATOM 90 CA LYS A 11 -9.099 2.866 11.145 1.00 0.00 ATOM 91 CB LYS A 11 -9.858 4.173 11.381 1.00 0.00 ATOM 92 CG LYS A 11 -9.014 5.420 11.173 1.00 0.00 ATOM 93 CD LYS A 11 -9.863 6.676 11.260 1.00 0.00 ATOM 94 CE LYS A 11 -9.022 7.935 11.135 1.00 0.00 ATOM 95 NZ LYS A 11 -8.122 8.127 12.303 1.00 0.00 ATOM 96 O LYS A 11 -11.149 1.619 11.098 1.00 0.00 ATOM 97 C LYS A 11 -9.989 1.685 11.508 1.00 0.00 ATOM 98 N ALA A 12 -9.434 0.748 12.262 1.00 0.00 ATOM 99 CA ALA A 12 -10.225 -0.317 12.854 1.00 0.00 ATOM 100 CB ALA A 12 -9.364 -1.542 13.128 1.00 0.00 ATOM 101 O ALA A 12 -10.346 1.139 14.750 1.00 0.00 ATOM 102 C ALA A 12 -10.865 0.203 14.135 1.00 0.00 ATOM 103 N LYS A 13 -11.981 -0.384 14.534 1.00 0.00 ATOM 104 CA LYS A 13 -12.726 0.127 15.674 1.00 0.00 ATOM 105 CB LYS A 13 -14.112 -0.518 15.750 1.00 0.00 ATOM 106 CG LYS A 13 -14.964 0.026 16.883 1.00 0.00 ATOM 107 CD LYS A 13 -16.300 -0.686 16.979 1.00 0.00 ATOM 108 CE LYS A 13 -17.121 -0.162 18.147 1.00 0.00 ATOM 109 NZ LYS A 13 -16.409 -0.322 19.443 1.00 0.00 ATOM 110 O LYS A 13 -11.517 0.850 17.615 1.00 0.00 ATOM 111 C LYS A 13 -11.975 -0.102 16.984 1.00 0.00 ATOM 112 N ASP A 14 -11.829 -1.358 17.379 1.00 0.00 ATOM 113 CA ASP A 14 -11.223 -1.674 18.670 1.00 0.00 ATOM 114 CB ASP A 14 -12.214 -2.422 19.571 1.00 0.00 ATOM 115 CG ASP A 14 -12.552 -3.808 19.059 1.00 0.00 ATOM 116 OD1 ASP A 14 -13.474 -3.931 18.228 1.00 0.00 ATOM 117 OD2 ASP A 14 -11.904 -4.785 19.491 1.00 0.00 ATOM 118 O ASP A 14 -9.207 -2.686 19.459 1.00 0.00 ATOM 119 C ASP A 14 -9.957 -2.500 18.504 1.00 0.00 ATOM 120 N GLY A 15 -9.728 -3.004 17.298 1.00 0.00 ATOM 121 CA GLY A 15 -8.523 -3.769 17.037 1.00 0.00 ATOM 122 O GLY A 15 -6.567 -2.963 18.149 1.00 0.00 ATOM 123 C GLY A 15 -7.283 -2.906 17.149 1.00 0.00 ATOM 124 N HIS A 16 -7.042 -2.109 16.116 1.00 0.00 ATOM 125 CA HIS A 16 -5.944 -1.146 16.099 1.00 0.00 ATOM 126 CB HIS A 16 -4.570 -1.827 16.280 1.00 0.00 ATOM 127 CG HIS A 16 -4.313 -3.007 15.379 1.00 0.00 ATOM 128 CD2 HIS A 16 -4.340 -3.127 14.031 1.00 0.00 ATOM 129 ND1 HIS A 16 -3.966 -4.249 15.860 1.00 0.00 ATOM 130 CE1 HIS A 16 -3.796 -5.081 14.850 1.00 0.00 ATOM 131 NE2 HIS A 16 -4.017 -4.427 13.728 1.00 0.00 ATOM 132 O HIS A 16 -6.366 -0.890 13.761 1.00 0.00 ATOM 133 C HIS A 16 -5.972 -0.359 14.798 1.00 0.00 ATOM 134 N VAL A 17 -5.596 0.911 14.861 1.00 0.00 ATOM 135 CA VAL A 17 -5.421 1.703 13.658 1.00 0.00 ATOM 136 CB VAL A 17 -4.961 3.144 13.973 1.00 0.00 ATOM 137 CG1 VAL A 17 -4.827 3.960 12.695 1.00 0.00 ATOM 138 CG2 VAL A 17 -5.926 3.814 14.938 1.00 0.00 ATOM 139 O VAL A 17 -3.222 0.906 13.110 1.00 0.00 ATOM 140 C VAL A 17 -4.396 1.031 12.758 1.00 0.00 ATOM 141 N MET A 18 -4.856 0.585 11.607 1.00 0.00 ATOM 142 CA MET A 18 -4.016 -0.123 10.670 1.00 0.00 ATOM 143 CB MET A 18 -4.875 -0.960 9.722 1.00 0.00 ATOM 144 CG MET A 18 -5.473 -2.193 10.371 1.00 0.00 ATOM 145 SD MET A 18 -4.230 -3.449 10.708 1.00 0.00 ATOM 146 CE MET A 18 -3.728 -3.847 9.038 1.00 0.00 ATOM 147 O MET A 18 -3.593 1.395 8.865 1.00 0.00 ATOM 148 C MET A 18 -3.171 0.862 9.891 1.00 0.00 ATOM 149 N HIS A 19 -1.997 1.138 10.421 1.00 0.00 ATOM 150 CA HIS A 19 -1.067 2.039 9.781 1.00 0.00 ATOM 151 CB HIS A 19 -0.401 2.946 10.819 1.00 0.00 ATOM 152 CG HIS A 19 0.343 4.101 10.229 1.00 0.00 ATOM 153 CD2 HIS A 19 -0.000 4.957 9.243 1.00 0.00 ATOM 154 ND1 HIS A 19 1.578 4.511 10.672 1.00 0.00 ATOM 155 CE1 HIS A 19 1.959 5.568 9.986 1.00 0.00 ATOM 156 NE2 HIS A 19 1.019 5.860 9.109 1.00 0.00 ATOM 157 O HIS A 19 0.948 0.757 9.618 1.00 0.00 ATOM 158 C HIS A 19 -0.028 1.225 9.033 1.00 0.00 ATOM 159 N PHE A 20 -0.266 1.024 7.755 1.00 0.00 ATOM 160 CA PHE A 20 0.614 0.210 6.939 1.00 0.00 ATOM 161 CB PHE A 20 -0.036 -1.147 6.635 1.00 0.00 ATOM 162 CG PHE A 20 -1.367 -1.063 5.934 1.00 0.00 ATOM 163 CD1 PHE A 20 -1.436 -1.000 4.550 1.00 0.00 ATOM 164 CD2 PHE A 20 -2.546 -1.056 6.658 1.00 0.00 ATOM 165 CE1 PHE A 20 -2.655 -0.933 3.905 1.00 0.00 ATOM 166 CE2 PHE A 20 -3.769 -0.987 6.019 1.00 0.00 ATOM 167 CZ PHE A 20 -3.823 -0.925 4.640 1.00 0.00 ATOM 168 O PHE A 20 0.162 1.752 5.175 1.00 0.00 ATOM 169 C PHE A 20 0.950 0.941 5.654 1.00 0.00 ATOM 170 N ASP A 21 2.119 0.671 5.108 1.00 0.00 ATOM 171 CA ASP A 21 2.527 1.297 3.867 1.00 0.00 ATOM 172 CB ASP A 21 3.939 1.880 3.984 1.00 0.00 ATOM 173 CG ASP A 21 4.993 0.849 4.336 1.00 0.00 ATOM 174 OD1 ASP A 21 5.914 0.641 3.524 1.00 0.00 ATOM 175 OD2 ASP A 21 4.919 0.262 5.441 1.00 0.00 ATOM 176 O ASP A 21 2.796 -0.868 2.847 1.00 0.00 ATOM 177 C ASP A 21 2.435 0.306 2.717 1.00 0.00 ATOM 178 N VAL A 22 1.900 0.778 1.604 1.00 0.00 ATOM 179 CA VAL A 22 1.733 -0.046 0.422 1.00 0.00 ATOM 180 CB VAL A 22 0.390 0.256 -0.288 1.00 0.00 ATOM 181 CG1 VAL A 22 0.181 -0.665 -1.484 1.00 0.00 ATOM 182 CG2 VAL A 22 -0.773 0.141 0.688 1.00 0.00 ATOM 183 O VAL A 22 3.039 1.294 -1.070 1.00 0.00 ATOM 184 C VAL A 22 2.877 0.191 -0.550 1.00 0.00 ATOM 185 N PHE A 23 3.683 -0.837 -0.771 1.00 0.00 ATOM 186 CA PHE A 23 4.745 -0.769 -1.757 1.00 0.00 ATOM 187 CB PHE A 23 5.879 -1.750 -1.432 1.00 0.00 ATOM 188 CG PHE A 23 6.637 -1.444 -0.171 1.00 0.00 ATOM 189 CD1 PHE A 23 6.516 -2.263 0.940 1.00 0.00 ATOM 190 CD2 PHE A 23 7.489 -0.353 -0.107 1.00 0.00 ATOM 191 CE1 PHE A 23 7.230 -2.000 2.093 1.00 0.00 ATOM 192 CE2 PHE A 23 8.203 -0.083 1.046 1.00 0.00 ATOM 193 CZ PHE A 23 8.075 -0.906 2.146 1.00 0.00 ATOM 194 O PHE A 23 3.772 -2.233 -3.383 1.00 0.00 ATOM 195 C PHE A 23 4.185 -1.098 -3.129 1.00 0.00 ATOM 196 N THR A 24 4.142 -0.116 -4.008 1.00 0.00 ATOM 197 CA THR A 24 3.669 -0.355 -5.355 1.00 0.00 ATOM 198 CB THR A 24 2.176 0.017 -5.513 1.00 0.00 ATOM 199 CG2 THR A 24 1.948 1.501 -5.270 1.00 0.00 ATOM 200 OG1 THR A 24 1.710 -0.334 -6.825 1.00 0.00 ATOM 201 O THR A 24 5.233 1.343 -6.038 1.00 0.00 ATOM 202 C THR A 24 4.508 0.403 -6.376 1.00 0.00 ATOM 203 N ASP A 25 4.415 -0.038 -7.618 1.00 0.00 ATOM 204 CA ASP A 25 5.119 0.588 -8.727 1.00 0.00 ATOM 205 CB ASP A 25 5.544 -0.493 -9.726 1.00 0.00 ATOM 206 CG ASP A 25 6.153 0.052 -11.003 1.00 0.00 ATOM 207 OD1 ASP A 25 7.303 0.539 -10.967 1.00 0.00 ATOM 208 OD2 ASP A 25 5.493 -0.047 -12.063 1.00 0.00 ATOM 209 O ASP A 25 4.682 2.496 -10.126 1.00 0.00 ATOM 210 C ASP A 25 4.219 1.625 -9.392 1.00 0.00 ATOM 211 N VAL A 26 2.927 1.540 -9.099 1.00 0.00 ATOM 212 CA VAL A 26 1.944 2.456 -9.662 1.00 0.00 ATOM 213 CB VAL A 26 0.510 1.897 -9.512 1.00 0.00 ATOM 214 CG1 VAL A 26 -0.501 2.776 -10.231 1.00 0.00 ATOM 215 CG2 VAL A 26 0.437 0.470 -10.030 1.00 0.00 ATOM 216 O VAL A 26 2.314 3.899 -7.777 1.00 0.00 ATOM 217 C VAL A 26 2.041 3.820 -8.975 1.00 0.00 ATOM 218 N ARG A 27 1.852 4.889 -9.736 1.00 0.00 ATOM 219 CA ARG A 27 1.951 6.240 -9.192 1.00 0.00 ATOM 220 CB ARG A 27 2.793 7.132 -10.112 1.00 0.00 ATOM 221 CG ARG A 27 2.183 7.348 -11.490 1.00 0.00 ATOM 222 CD ARG A 27 3.009 8.315 -12.322 1.00 0.00 ATOM 223 NE ARG A 27 2.456 8.493 -13.665 1.00 0.00 ATOM 224 CZ ARG A 27 2.661 9.569 -14.423 1.00 0.00 ATOM 225 NH1 ARG A 27 3.398 10.579 -13.970 1.00 0.00 ATOM 226 NH2 ARG A 27 2.120 9.635 -15.632 1.00 0.00 ATOM 227 O ARG A 27 0.431 8.082 -8.905 1.00 0.00 ATOM 228 C ARG A 27 0.573 6.859 -8.989 1.00 0.00 ATOM 229 N ASP A 28 -0.431 6.012 -8.875 1.00 0.00 ATOM 230 CA ASP A 28 -1.802 6.483 -8.751 1.00 0.00 ATOM 231 CB ASP A 28 -2.734 5.727 -9.696 1.00 0.00 ATOM 232 CG ASP A 28 -4.147 6.280 -9.666 1.00 0.00 ATOM 233 OD1 ASP A 28 -5.093 5.500 -9.450 1.00 0.00 ATOM 234 OD2 ASP A 28 -4.314 7.504 -9.840 1.00 0.00 ATOM 235 O ASP A 28 -2.307 5.263 -6.744 1.00 0.00 ATOM 236 C ASP A 28 -2.299 6.353 -7.320 1.00 0.00 ATOM 237 N ASP A 29 -2.716 7.478 -6.759 1.00 0.00 ATOM 238 CA ASP A 29 -3.246 7.529 -5.399 1.00 0.00 ATOM 239 CB ASP A 29 -3.457 8.985 -4.973 1.00 0.00 ATOM 240 CG ASP A 29 -3.935 9.857 -6.119 1.00 0.00 ATOM 241 OD1 ASP A 29 -3.104 10.602 -6.681 1.00 0.00 ATOM 242 OD2 ASP A 29 -5.123 9.777 -6.488 1.00 0.00 ATOM 243 O ASP A 29 -4.812 6.105 -4.268 1.00 0.00 ATOM 244 C ASP A 29 -4.551 6.749 -5.285 1.00 0.00 ATOM 245 N LYS A 30 -5.363 6.799 -6.333 1.00 0.00 ATOM 246 CA LYS A 30 -6.604 6.037 -6.373 1.00 0.00 ATOM 247 CB LYS A 30 -7.404 6.391 -7.625 1.00 0.00 ATOM 248 CG LYS A 30 -8.653 5.548 -7.820 1.00 0.00 ATOM 249 CD LYS A 30 -9.374 5.884 -9.120 1.00 0.00 ATOM 250 CE LYS A 30 -8.600 5.436 -10.357 1.00 0.00 ATOM 251 NZ LYS A 30 -7.382 6.258 -10.610 1.00 0.00 ATOM 252 O LYS A 30 -6.961 3.785 -5.625 1.00 0.00 ATOM 253 C LYS A 30 -6.307 4.542 -6.340 1.00 0.00 ATOM 254 N LYS A 31 -5.317 4.127 -7.122 1.00 0.00 ATOM 255 CA LYS A 31 -4.864 2.744 -7.124 1.00 0.00 ATOM 256 CB LYS A 31 -3.778 2.537 -8.183 1.00 0.00 ATOM 257 CG LYS A 31 -4.333 2.286 -9.574 1.00 0.00 ATOM 258 CD LYS A 31 -5.140 0.999 -9.610 1.00 0.00 ATOM 259 CE LYS A 31 -5.776 0.768 -10.968 1.00 0.00 ATOM 260 NZ LYS A 31 -6.548 -0.500 -11.004 1.00 0.00 ATOM 261 O LYS A 31 -4.583 1.208 -5.317 1.00 0.00 ATOM 262 C LYS A 31 -4.353 2.331 -5.753 1.00 0.00 ATOM 263 N ALA A 32 -3.669 3.243 -5.073 1.00 0.00 ATOM 264 CA ALA A 32 -3.210 2.991 -3.712 1.00 0.00 ATOM 265 CB ALA A 32 -2.436 4.183 -3.178 1.00 0.00 ATOM 266 O ALA A 32 -4.353 1.717 -2.028 1.00 0.00 ATOM 267 C ALA A 32 -4.393 2.671 -2.806 1.00 0.00 ATOM 268 N ILE A 33 -5.450 3.469 -2.926 1.00 0.00 ATOM 269 CA ILE A 33 -6.687 3.225 -2.193 1.00 0.00 ATOM 270 CB ILE A 33 -7.729 4.343 -2.445 1.00 0.00 ATOM 271 CG1 ILE A 33 -7.220 5.685 -1.912 1.00 0.00 ATOM 272 CG2 ILE A 33 -9.064 3.986 -1.804 1.00 0.00 ATOM 273 CD1 ILE A 33 -8.192 6.831 -2.113 1.00 0.00 ATOM 274 O ILE A 33 -7.639 1.060 -1.753 1.00 0.00 ATOM 275 C ILE A 33 -7.291 1.885 -2.600 1.00 0.00 ATOM 276 N GLU A 34 -7.395 1.675 -3.905 1.00 0.00 ATOM 277 CA GLU A 34 -8.013 0.478 -4.457 1.00 0.00 ATOM 278 CB GLU A 34 -8.045 0.569 -5.985 1.00 0.00 ATOM 279 CG GLU A 34 -8.735 -0.603 -6.660 1.00 0.00 ATOM 280 CD GLU A 34 -9.070 -0.321 -8.110 1.00 0.00 ATOM 281 OE1 GLU A 34 -10.249 -0.014 -8.399 1.00 0.00 ATOM 282 OE2 GLU A 34 -8.168 -0.401 -8.965 1.00 0.00 ATOM 283 O GLU A 34 -7.924 -1.728 -3.521 1.00 0.00 ATOM 284 C GLU A 34 -7.289 -0.787 -3.999 1.00 0.00 ATOM 285 N PHE A 35 -5.961 -0.796 -4.110 1.00 0.00 ATOM 286 CA PHE A 35 -5.172 -1.964 -3.731 1.00 0.00 ATOM 287 CB PHE A 35 -3.690 -1.767 -4.071 1.00 0.00 ATOM 288 CG PHE A 35 -3.403 -1.686 -5.544 1.00 0.00 ATOM 289 CD1 PHE A 35 -2.362 -0.902 -6.016 1.00 0.00 ATOM 290 CD2 PHE A 35 -4.171 -2.393 -6.457 1.00 0.00 ATOM 291 CE1 PHE A 35 -2.092 -0.824 -7.368 1.00 0.00 ATOM 292 CE2 PHE A 35 -3.905 -2.319 -7.811 1.00 0.00 ATOM 293 CZ PHE A 35 -2.864 -1.534 -8.267 1.00 0.00 ATOM 294 O PHE A 35 -5.408 -3.414 -1.836 1.00 0.00 ATOM 295 C PHE A 35 -5.321 -2.256 -2.245 1.00 0.00 ATOM 296 N ALA A 36 -5.361 -1.198 -1.442 1.00 0.00 ATOM 297 CA ALA A 36 -5.528 -1.339 -0.003 1.00 0.00 ATOM 298 CB ALA A 36 -5.360 0.006 0.688 1.00 0.00 ATOM 299 O ALA A 36 -6.995 -2.833 1.162 1.00 0.00 ATOM 300 C ALA A 36 -6.889 -1.941 0.324 1.00 0.00 ATOM 301 N LYS A 37 -7.925 -1.465 -0.359 1.00 0.00 ATOM 302 CA LYS A 37 -9.282 -1.947 -0.121 1.00 0.00 ATOM 303 CB LYS A 37 -10.302 -1.070 -0.849 1.00 0.00 ATOM 304 CG LYS A 37 -10.329 0.363 -0.341 1.00 0.00 ATOM 305 CD LYS A 37 -11.375 1.200 -1.058 1.00 0.00 ATOM 306 CE LYS A 37 -12.787 0.736 -0.738 1.00 0.00 ATOM 307 NZ LYS A 37 -13.812 1.592 -1.393 1.00 0.00 ATOM 308 O LYS A 37 -10.052 -4.195 0.164 1.00 0.00 ATOM 309 C LYS A 37 -9.432 -3.403 -0.545 1.00 0.00 ATOM 310 N GLN A 38 -8.854 -3.758 -1.691 1.00 0.00 ATOM 311 CA GLN A 38 -8.869 -5.145 -2.152 1.00 0.00 ATOM 312 CB GLN A 38 -8.175 -5.283 -3.512 1.00 0.00 ATOM 313 CG GLN A 38 -8.830 -4.489 -4.632 1.00 0.00 ATOM 314 CD GLN A 38 -8.143 -4.703 -5.968 1.00 0.00 ATOM 315 OE1 GLN A 38 -7.198 -3.997 -6.319 1.00 0.00 ATOM 316 NE2 GLN A 38 -8.614 -5.681 -6.725 1.00 0.00 ATOM 317 O GLN A 38 -8.612 -7.159 -0.860 1.00 0.00 ATOM 318 C GLN A 38 -8.170 -6.040 -1.135 1.00 0.00 ATOM 319 N TRP A 39 -7.080 -5.528 -0.577 1.00 0.00 ATOM 320 CA TRP A 39 -6.312 -6.245 0.428 1.00 0.00 ATOM 321 CB TRP A 39 -4.993 -5.511 0.687 1.00 0.00 ATOM 322 CG TRP A 39 -4.097 -6.206 1.661 1.00 0.00 ATOM 323 CD1 TRP A 39 -3.392 -7.355 1.450 1.00 0.00 ATOM 324 CD2 TRP A 39 -3.798 -5.789 2.995 1.00 0.00 ATOM 325 CE2 TRP A 39 -2.912 -6.737 3.539 1.00 0.00 ATOM 326 CE3 TRP A 39 -4.197 -4.707 3.784 1.00 0.00 ATOM 327 NE1 TRP A 39 -2.681 -7.684 2.575 1.00 0.00 ATOM 328 CZ2 TRP A 39 -2.418 -6.632 4.833 1.00 0.00 ATOM 329 CZ3 TRP A 39 -3.706 -4.605 5.070 1.00 0.00 ATOM 330 CH2 TRP A 39 -2.823 -5.562 5.584 1.00 0.00 ATOM 331 O TRP A 39 -7.135 -7.462 2.331 1.00 0.00 ATOM 332 C TRP A 39 -7.114 -6.391 1.722 1.00 0.00 ATOM 333 N LEU A 40 -7.782 -5.315 2.130 1.00 0.00 ATOM 334 CA LEU A 40 -8.621 -5.336 3.326 1.00 0.00 ATOM 335 CB LEU A 40 -9.235 -3.956 3.579 1.00 0.00 ATOM 336 CG LEU A 40 -8.238 -2.850 3.926 1.00 0.00 ATOM 337 CD1 LEU A 40 -8.959 -1.521 4.089 1.00 0.00 ATOM 338 CD2 LEU A 40 -7.468 -3.202 5.192 1.00 0.00 ATOM 339 O LEU A 40 -9.949 -7.172 4.115 1.00 0.00 ATOM 340 C LEU A 40 -9.725 -6.379 3.200 1.00 0.00 ATOM 341 N SER A 41 -10.404 -6.379 2.058 1.00 0.00 ATOM 342 CA SER A 41 -11.454 -7.354 1.789 1.00 0.00 ATOM 343 CB SER A 41 -12.134 -7.029 0.459 1.00 0.00 ATOM 344 OG SER A 41 -12.667 -5.716 0.468 1.00 0.00 ATOM 345 O SER A 41 -11.573 -9.737 2.088 1.00 0.00 ATOM 346 C SER A 41 -10.886 -8.771 1.753 1.00 0.00 ATOM 347 N SER A 42 -9.623 -8.882 1.361 1.00 0.00 ATOM 348 CA SER A 42 -8.952 -10.168 1.271 1.00 0.00 ATOM 349 CB SER A 42 -7.644 -10.013 0.483 1.00 0.00 ATOM 350 OG SER A 42 -7.006 -11.259 0.264 1.00 0.00 ATOM 351 O SER A 42 -9.039 -11.871 2.965 1.00 0.00 ATOM 352 C SER A 42 -8.679 -10.732 2.667 1.00 0.00 ATOM 353 N ILE A 43 -8.065 -9.922 3.527 1.00 0.00 ATOM 354 CA ILE A 43 -7.687 -10.374 4.864 1.00 0.00 ATOM 355 CB ILE A 43 -6.571 -9.499 5.472 1.00 0.00 ATOM 356 CG1 ILE A 43 -7.003 -8.032 5.530 1.00 0.00 ATOM 357 CG2 ILE A 43 -5.287 -9.652 4.669 1.00 0.00 ATOM 358 CD1 ILE A 43 -5.990 -7.123 6.188 1.00 0.00 ATOM 359 O ILE A 43 -8.890 -11.182 6.780 1.00 0.00 ATOM 360 C ILE A 43 -8.884 -10.412 5.818 1.00 0.00 ATOM 361 N GLY A 44 -9.890 -9.583 5.556 1.00 0.00 ATOM 362 CA GLY A 44 -11.092 -9.598 6.374 1.00 0.00 ATOM 363 O GLY A 44 -12.266 -8.174 7.897 1.00 0.00 ATOM 364 C GLY A 44 -11.289 -8.317 7.164 1.00 0.00 ATOM 365 N GLU A 45 -10.372 -7.377 7.007 1.00 0.00 ATOM 366 CA GLU A 45 -10.449 -6.106 7.717 1.00 0.00 ATOM 367 CB GLU A 45 -9.067 -5.705 8.245 1.00 0.00 ATOM 368 CG GLU A 45 -8.493 -6.707 9.236 1.00 0.00 ATOM 369 CD GLU A 45 -7.234 -6.214 9.923 1.00 0.00 ATOM 370 OE1 GLU A 45 -7.352 -5.455 10.911 1.00 0.00 ATOM 371 OE2 GLU A 45 -6.123 -6.600 9.495 1.00 0.00 ATOM 372 O GLU A 45 -10.522 -3.907 6.737 1.00 0.00 ATOM 373 C GLU A 45 -11.020 -5.028 6.797 1.00 0.00 ATOM 374 N GLU A 46 -12.097 -5.385 6.107 1.00 0.00 ATOM 375 CA GLU A 46 -12.737 -4.507 5.131 1.00 0.00 ATOM 376 CB GLU A 46 -13.647 -5.342 4.225 1.00 0.00 ATOM 377 CG GLU A 46 -14.323 -4.552 3.115 1.00 0.00 ATOM 378 CD GLU A 46 -15.390 -5.357 2.409 1.00 0.00 ATOM 379 OE1 GLU A 46 -15.052 -6.108 1.471 1.00 0.00 ATOM 380 OE2 GLU A 46 -16.571 -5.257 2.800 1.00 0.00 ATOM 381 O GLU A 46 -13.965 -2.436 5.187 1.00 0.00 ATOM 382 C GLU A 46 -13.553 -3.409 5.819 1.00 0.00 ATOM 383 N GLY A 47 -13.772 -3.562 7.119 1.00 0.00 ATOM 384 CA GLY A 47 -14.619 -2.633 7.847 1.00 0.00 ATOM 385 O GLY A 47 -13.716 -1.009 9.351 1.00 0.00 ATOM 386 C GLY A 47 -13.933 -1.323 8.179 1.00 0.00 ATOM 387 N ALA A 48 -13.598 -0.566 7.149 1.00 0.00 ATOM 388 CA ALA A 48 -13.001 0.750 7.309 1.00 0.00 ATOM 389 CB ALA A 48 -11.513 0.631 7.590 1.00 0.00 ATOM 390 O ALA A 48 -13.419 1.061 4.968 1.00 0.00 ATOM 391 C ALA A 48 -13.236 1.594 6.064 1.00 0.00 ATOM 392 N THR A 49 -13.240 2.903 6.239 1.00 0.00 ATOM 393 CA THR A 49 -13.440 3.821 5.131 1.00 0.00 ATOM 394 CB THR A 49 -14.456 4.917 5.507 1.00 0.00 ATOM 395 CG2 THR A 49 -14.770 5.808 4.313 1.00 0.00 ATOM 396 OG1 THR A 49 -15.665 4.308 5.982 1.00 0.00 ATOM 397 O THR A 49 -11.458 5.107 5.544 1.00 0.00 ATOM 398 C THR A 49 -12.117 4.462 4.727 1.00 0.00 ATOM 399 N VAL A 50 -11.723 4.267 3.476 1.00 0.00 ATOM 400 CA VAL A 50 -10.474 4.826 2.976 1.00 0.00 ATOM 401 CB VAL A 50 -9.620 3.768 2.243 1.00 0.00 ATOM 402 CG1 VAL A 50 -8.306 4.372 1.767 1.00 0.00 ATOM 403 CG2 VAL A 50 -9.355 2.570 3.142 1.00 0.00 ATOM 404 O VAL A 50 -11.269 5.808 0.932 1.00 0.00 ATOM 405 C VAL A 50 -10.750 5.992 2.035 1.00 0.00 ATOM 406 N THR A 51 -10.422 7.190 2.488 1.00 0.00 ATOM 407 CA THR A 51 -10.609 8.392 1.695 1.00 0.00 ATOM 408 CB THR A 51 -11.337 9.474 2.512 1.00 0.00 ATOM 409 CG2 THR A 51 -12.735 9.016 2.899 1.00 0.00 ATOM 410 OG1 THR A 51 -10.581 9.775 3.693 1.00 0.00 ATOM 411 O THR A 51 -8.220 8.320 1.473 1.00 0.00 ATOM 412 C THR A 51 -9.261 8.940 1.237 1.00 0.00 ATOM 413 N SER A 52 -9.279 10.108 0.604 1.00 0.00 ATOM 414 CA SER A 52 -8.052 10.777 0.194 1.00 0.00 ATOM 415 CB SER A 52 -8.375 12.000 -0.660 1.00 0.00 ATOM 416 OG SER A 52 -9.070 11.636 -1.840 1.00 0.00 ATOM 417 O SER A 52 -6.035 11.454 1.315 1.00 0.00 ATOM 418 C SER A 52 -7.236 11.198 1.412 1.00 0.00 ATOM 419 N GLU A 53 -7.896 11.264 2.559 1.00 0.00 ATOM 420 CA GLU A 53 -7.242 11.613 3.805 1.00 0.00 ATOM 421 CB GLU A 53 -8.266 12.172 4.783 1.00 0.00 ATOM 422 CG GLU A 53 -8.764 13.549 4.396 1.00 0.00 ATOM 423 CD GLU A 53 -7.657 14.575 4.420 1.00 0.00 ATOM 424 OE1 GLU A 53 -6.998 14.774 3.382 1.00 0.00 ATOM 425 OE2 GLU A 53 -7.430 15.179 5.489 1.00 0.00 ATOM 426 O GLU A 53 -5.527 10.533 5.083 1.00 0.00 ATOM 427 C GLU A 53 -6.550 10.403 4.407 1.00 0.00 ATOM 428 N GLU A 54 -7.105 9.230 4.137 1.00 0.00 ATOM 429 CA GLU A 54 -6.569 7.989 4.671 1.00 0.00 ATOM 430 CB GLU A 54 -7.660 6.921 4.727 1.00 0.00 ATOM 431 CG GLU A 54 -8.905 7.355 5.487 1.00 0.00 ATOM 432 CD GLU A 54 -8.629 7.721 6.933 1.00 0.00 ATOM 433 OE1 GLU A 54 -8.208 8.868 7.190 1.00 0.00 ATOM 434 OE2 GLU A 54 -8.873 6.877 7.819 1.00 0.00 ATOM 435 O GLU A 54 -4.469 6.881 4.318 1.00 0.00 ATOM 436 C GLU A 54 -5.405 7.501 3.817 1.00 0.00 ATOM 437 N CYS A 55 -5.470 7.777 2.521 1.00 0.00 ATOM 438 CA CYS A 55 -4.381 7.431 1.625 1.00 0.00 ATOM 439 CB CYS A 55 -4.900 7.208 0.205 1.00 0.00 ATOM 440 SG CYS A 55 -5.618 8.679 -0.559 1.00 0.00 ATOM 441 O CYS A 55 -3.657 9.718 1.526 1.00 0.00 ATOM 442 C CYS A 55 -3.332 8.535 1.641 1.00 0.00 ATOM 443 N ARG A 56 -2.082 8.149 1.800 1.00 0.00 ATOM 444 CA ARG A 56 -0.995 9.101 1.937 1.00 0.00 ATOM 445 CB ARG A 56 -0.665 9.246 3.426 1.00 0.00 ATOM 446 CG ARG A 56 0.528 10.125 3.750 1.00 0.00 ATOM 447 CD ARG A 56 0.840 10.049 5.233 1.00 0.00 ATOM 448 NE ARG A 56 1.962 10.897 5.621 1.00 0.00 ATOM 449 CZ ARG A 56 2.699 10.685 6.713 1.00 0.00 ATOM 450 NH1 ARG A 56 2.488 9.608 7.462 1.00 0.00 ATOM 451 NH2 ARG A 56 3.656 11.543 7.044 1.00 0.00 ATOM 452 O ARG A 56 0.476 7.425 1.073 1.00 0.00 ATOM 453 C ARG A 56 0.219 8.620 1.153 1.00 0.00 ATOM 454 N PHE A 57 0.945 9.544 0.550 1.00 0.00 ATOM 455 CA PHE A 57 2.160 9.197 -0.168 1.00 0.00 ATOM 456 CB PHE A 57 2.127 9.757 -1.594 1.00 0.00 ATOM 457 CG PHE A 57 3.355 9.434 -2.401 1.00 0.00 ATOM 458 CD1 PHE A 57 3.625 8.130 -2.783 1.00 0.00 ATOM 459 CD2 PHE A 57 4.235 10.434 -2.779 1.00 0.00 ATOM 460 CE1 PHE A 57 4.749 7.829 -3.529 1.00 0.00 ATOM 461 CE2 PHE A 57 5.361 10.140 -3.524 1.00 0.00 ATOM 462 CZ PHE A 57 5.618 8.835 -3.899 1.00 0.00 ATOM 463 O PHE A 57 3.477 10.929 0.831 1.00 0.00 ATOM 464 C PHE A 57 3.374 9.729 0.578 1.00 0.00 ATOM 465 N CYS A 58 4.281 8.837 0.941 1.00 0.00 ATOM 466 CA CYS A 58 5.491 9.235 1.641 1.00 0.00 ATOM 467 CB CYS A 58 6.024 8.083 2.494 1.00 0.00 ATOM 468 SG CYS A 58 4.881 7.528 3.773 1.00 0.00 ATOM 469 O CYS A 58 6.903 10.865 0.589 1.00 0.00 ATOM 470 C CYS A 58 6.557 9.684 0.651 1.00 0.00 ATOM 471 N HIS A 59 7.057 8.737 -0.136 1.00 0.00 ATOM 472 CA HIS A 59 8.145 9.004 -1.067 1.00 0.00 ATOM 473 CB HIS A 59 9.408 9.460 -0.316 1.00 0.00 ATOM 474 CG HIS A 59 9.902 8.475 0.705 1.00 0.00 ATOM 475 CD2 HIS A 59 10.624 7.340 0.562 1.00 0.00 ATOM 476 ND1 HIS A 59 9.646 8.593 2.055 1.00 0.00 ATOM 477 CE1 HIS A 59 10.190 7.575 2.693 1.00 0.00 ATOM 478 NE2 HIS A 59 10.787 6.800 1.811 1.00 0.00 ATOM 479 O HIS A 59 7.832 6.717 -1.715 1.00 0.00 ATOM 480 C HIS A 59 8.464 7.762 -1.882 1.00 0.00 ATOM 481 N SER A 60 9.452 7.889 -2.748 1.00 0.00 ATOM 482 CA SER A 60 9.966 6.759 -3.502 1.00 0.00 ATOM 483 CB SER A 60 9.808 7.009 -5.003 1.00 0.00 ATOM 484 OG SER A 60 8.450 7.246 -5.337 1.00 0.00 ATOM 485 O SER A 60 12.220 7.485 -3.144 1.00 0.00 ATOM 486 C SER A 60 11.432 6.539 -3.147 1.00 0.00 ATOM 487 N GLN A 61 11.792 5.305 -2.827 1.00 0.00 ATOM 488 CA GLN A 61 13.149 5.002 -2.394 1.00 0.00 ATOM 489 CB GLN A 61 13.190 4.818 -0.872 1.00 0.00 ATOM 490 CG GLN A 61 12.254 3.737 -0.352 1.00 0.00 ATOM 491 CD GLN A 61 12.306 3.598 1.157 1.00 0.00 ATOM 492 OE1 GLN A 61 13.118 2.793 1.658 1.00 0.00 ATOM 493 O GLN A 61 12.978 3.142 -3.902 1.00 0.00 ATOM 494 C GLN A 61 13.681 3.755 -3.093 1.00 0.00 ATOM 495 N LYS A 62 14.926 3.401 -2.786 1.00 0.00 ATOM 496 CA LYS A 62 15.544 2.198 -3.333 1.00 0.00 ATOM 497 CB LYS A 62 17.021 2.124 -2.942 1.00 0.00 ATOM 498 CG LYS A 62 17.907 3.081 -3.719 1.00 0.00 ATOM 499 CD LYS A 62 19.360 2.958 -3.295 1.00 0.00 ATOM 500 CE LYS A 62 20.286 3.710 -4.237 1.00 0.00 ATOM 501 NZ LYS A 62 20.241 3.157 -5.617 1.00 0.00 ATOM 502 O LYS A 62 14.295 0.924 -1.732 1.00 0.00 ATOM 503 C LYS A 62 14.814 0.956 -2.848 1.00 0.00 ATOM 504 N ALA A 63 14.793 -0.069 -3.677 1.00 0.00 ATOM 505 CA ALA A 63 14.009 -1.253 -3.390 1.00 0.00 ATOM 506 CB ALA A 63 12.971 -1.454 -4.478 1.00 0.00 ATOM 507 O ALA A 63 15.671 -2.812 -4.144 1.00 0.00 ATOM 508 C ALA A 63 14.883 -2.493 -3.252 1.00 0.00 ATOM 509 N PRO A 64 14.769 -3.192 -2.112 1.00 0.00 ATOM 510 CA PRO A 64 15.434 -4.480 -1.897 1.00 0.00 ATOM 511 CB PRO A 64 15.121 -4.817 -0.432 1.00 0.00 ATOM 512 CG PRO A 64 14.659 -3.538 0.179 1.00 0.00 ATOM 513 CD PRO A 64 14.006 -2.768 -0.931 1.00 0.00 ATOM 514 O PRO A 64 13.729 -5.472 -3.266 1.00 0.00 ATOM 515 C PRO A 64 14.877 -5.561 -2.823 1.00 0.00 ATOM 516 N ASP A 65 15.685 -6.584 -3.090 1.00 0.00 ATOM 517 CA ASP A 65 15.327 -7.655 -4.019 1.00 0.00 ATOM 518 CB ASP A 65 16.398 -8.744 -4.001 1.00 0.00 ATOM 519 CG ASP A 65 17.782 -8.224 -4.324 1.00 0.00 ATOM 520 OD1 ASP A 65 18.498 -7.819 -3.382 1.00 0.00 ATOM 521 OD2 ASP A 65 18.162 -8.228 -5.516 1.00 0.00 ATOM 522 O ASP A 65 13.203 -8.643 -4.550 1.00 0.00 ATOM 523 C ASP A 65 13.980 -8.279 -3.666 1.00 0.00 ATOM 524 N GLU A 66 13.723 -8.394 -2.370 1.00 0.00 ATOM 525 CA GLU A 66 12.490 -8.983 -1.858 1.00 0.00 ATOM 526 CB GLU A 66 12.487 -8.894 -0.331 1.00 0.00 ATOM 527 CG GLU A 66 11.201 -9.364 0.325 1.00 0.00 ATOM 528 CD GLU A 66 11.277 -9.317 1.837 1.00 0.00 ATOM 529 OE1 GLU A 66 10.621 -10.147 2.498 1.00 0.00 ATOM 530 OE2 GLU A 66 12.015 -8.462 2.376 1.00 0.00 ATOM 531 O GLU A 66 10.386 -8.953 -3.025 1.00 0.00 ATOM 532 C GLU A 66 11.247 -8.299 -2.432 1.00 0.00 ATOM 533 N VAL A 67 11.161 -6.983 -2.275 1.00 0.00 ATOM 534 CA VAL A 67 9.974 -6.251 -2.705 1.00 0.00 ATOM 535 CB VAL A 67 9.909 -4.826 -2.108 1.00 0.00 ATOM 536 CG1 VAL A 67 9.946 -4.880 -0.591 1.00 0.00 ATOM 537 CG2 VAL A 67 11.032 -3.952 -2.641 1.00 0.00 ATOM 538 O VAL A 67 8.804 -6.039 -4.783 1.00 0.00 ATOM 539 C VAL A 67 9.891 -6.178 -4.225 1.00 0.00 ATOM 540 N ILE A 68 11.043 -6.284 -4.888 1.00 0.00 ATOM 541 CA ILE A 68 11.087 -6.308 -6.347 1.00 0.00 ATOM 542 CB ILE A 68 12.529 -6.477 -6.881 1.00 0.00 ATOM 543 CG1 ILE A 68 13.430 -5.342 -6.389 1.00 0.00 ATOM 544 CG2 ILE A 68 12.536 -6.537 -8.403 1.00 0.00 ATOM 545 CD1 ILE A 68 12.965 -3.968 -6.811 1.00 0.00 ATOM 546 O ILE A 68 9.376 -7.271 -7.731 1.00 0.00 ATOM 547 C ILE A 68 10.236 -7.456 -6.871 1.00 0.00 ATOM 548 N GLU A 69 10.470 -8.637 -6.317 1.00 0.00 ATOM 549 CA GLU A 69 9.745 -9.831 -6.717 1.00 0.00 ATOM 550 CB GLU A 69 10.333 -11.060 -6.022 1.00 0.00 ATOM 551 CG GLU A 69 11.817 -11.261 -6.287 1.00 0.00 ATOM 552 CD GLU A 69 12.125 -11.466 -7.754 1.00 0.00 ATOM 553 OE1 GLU A 69 11.853 -12.566 -8.269 1.00 0.00 ATOM 554 OE2 GLU A 69 12.650 -10.530 -8.398 1.00 0.00 ATOM 555 O GLU A 69 7.400 -9.977 -7.198 1.00 0.00 ATOM 556 C GLU A 69 8.267 -9.698 -6.372 1.00 0.00 ATOM 557 N ALA A 70 7.994 -9.243 -5.154 1.00 0.00 ATOM 558 CA ALA A 70 6.629 -9.123 -4.658 1.00 0.00 ATOM 559 CB ALA A 70 6.633 -8.582 -3.237 1.00 0.00 ATOM 560 O ALA A 70 4.702 -8.653 -6.015 1.00 0.00 ATOM 561 C ALA A 70 5.769 -8.237 -5.559 1.00 0.00 ATOM 562 N ILE A 71 6.244 -7.025 -5.830 1.00 0.00 ATOM 563 CA ILE A 71 5.480 -6.063 -6.619 1.00 0.00 ATOM 564 CB ILE A 71 6.080 -4.644 -6.511 1.00 0.00 ATOM 565 CG1 ILE A 71 6.211 -4.237 -5.042 1.00 0.00 ATOM 566 CG2 ILE A 71 5.216 -3.637 -7.261 1.00 0.00 ATOM 567 CD1 ILE A 71 6.891 -2.902 -4.841 1.00 0.00 ATOM 568 O ILE A 71 4.434 -6.218 -8.779 1.00 0.00 ATOM 569 C ILE A 71 5.415 -6.484 -8.088 1.00 0.00 ATOM 570 N LYS A 72 6.458 -7.151 -8.555 1.00 0.00 ATOM 571 CA LYS A 72 6.506 -7.634 -9.932 1.00 0.00 ATOM 572 CB LYS A 72 7.923 -8.124 -10.247 1.00 0.00 ATOM 573 CG LYS A 72 8.049 -8.930 -11.530 1.00 0.00 ATOM 574 CD LYS A 72 9.497 -9.311 -11.802 1.00 0.00 ATOM 575 CE LYS A 72 10.142 -9.963 -10.588 1.00 0.00 ATOM 576 NZ LYS A 72 11.560 -10.327 -10.836 1.00 0.00 ATOM 577 O LYS A 72 4.897 -8.857 -11.242 1.00 0.00 ATOM 578 C LYS A 72 5.484 -8.749 -10.164 1.00 0.00 ATOM 579 N GLN A 73 5.266 -9.564 -9.141 1.00 0.00 ATOM 580 CA GLN A 73 4.381 -10.715 -9.257 1.00 0.00 ATOM 581 CB GLN A 73 4.906 -11.860 -8.389 1.00 0.00 ATOM 582 CG GLN A 73 6.245 -12.407 -8.861 1.00 0.00 ATOM 583 CD GLN A 73 6.905 -13.309 -7.838 1.00 0.00 ATOM 584 OE1 GLN A 73 6.732 -13.135 -6.631 1.00 0.00 ATOM 585 NE2 GLN A 73 7.655 -14.289 -8.309 1.00 0.00 ATOM 586 O GLN A 73 2.005 -10.737 -9.584 1.00 0.00 ATOM 587 C GLN A 73 2.940 -10.376 -8.872 1.00 0.00 ATOM 588 N ASN A 74 2.759 -9.680 -7.753 1.00 0.00 ATOM 589 CA ASN A 74 1.413 -9.404 -7.240 1.00 0.00 ATOM 590 CB ASN A 74 1.387 -9.507 -5.711 1.00 0.00 ATOM 591 CG ASN A 74 1.494 -10.934 -5.213 1.00 0.00 ATOM 592 ND2 ASN A 74 2.714 -11.389 -4.967 1.00 0.00 ATOM 593 OD1 ASN A 74 0.486 -11.621 -5.041 1.00 0.00 ATOM 594 O ASN A 74 -0.293 -7.753 -7.601 1.00 0.00 ATOM 595 C ASN A 74 0.908 -8.029 -7.664 1.00 0.00 ATOM 596 N GLY A 75 1.818 -7.165 -8.083 1.00 0.00 ATOM 597 CA GLY A 75 1.440 -5.816 -8.462 1.00 0.00 ATOM 598 O GLY A 75 1.884 -3.645 -7.548 1.00 0.00 ATOM 599 C GLY A 75 1.625 -4.830 -7.325 1.00 0.00 ATOM 600 N TYR A 76 1.499 -5.323 -6.101 1.00 0.00 ATOM 601 CA TYR A 76 1.649 -4.490 -4.918 1.00 0.00 ATOM 602 CB TYR A 76 0.362 -3.696 -4.649 1.00 0.00 ATOM 603 CG TYR A 76 -0.886 -4.548 -4.500 1.00 0.00 ATOM 604 CD1 TYR A 76 -1.269 -5.044 -3.262 1.00 0.00 ATOM 605 CD2 TYR A 76 -1.687 -4.843 -5.597 1.00 0.00 ATOM 606 CE1 TYR A 76 -2.412 -5.808 -3.118 1.00 0.00 ATOM 607 CE2 TYR A 76 -2.830 -5.609 -5.462 1.00 0.00 ATOM 608 CZ TYR A 76 -3.187 -6.088 -4.221 1.00 0.00 ATOM 609 OH TYR A 76 -4.329 -6.844 -4.077 1.00 0.00 ATOM 610 O TYR A 76 1.757 -6.556 -3.705 1.00 0.00 ATOM 611 C TYR A 76 2.004 -5.349 -3.711 1.00 0.00 ATOM 612 N PHE A 77 2.595 -4.728 -2.701 1.00 0.00 ATOM 613 CA PHE A 77 2.951 -5.423 -1.473 1.00 0.00 ATOM 614 CB PHE A 77 4.433 -5.816 -1.494 1.00 0.00 ATOM 615 CG PHE A 77 4.886 -6.546 -0.260 1.00 0.00 ATOM 616 CD1 PHE A 77 5.645 -5.903 0.705 1.00 0.00 ATOM 617 CD2 PHE A 77 4.553 -7.878 -0.066 1.00 0.00 ATOM 618 CE1 PHE A 77 6.060 -6.571 1.841 1.00 0.00 ATOM 619 CE2 PHE A 77 4.965 -8.551 1.068 1.00 0.00 ATOM 620 CZ PHE A 77 5.721 -7.898 2.022 1.00 0.00 ATOM 621 O PHE A 77 3.154 -3.427 -0.165 1.00 0.00 ATOM 622 C PHE A 77 2.658 -4.546 -0.263 1.00 0.00 ATOM 623 N ILE A 78 1.836 -5.048 0.644 1.00 0.00 ATOM 624 CA ILE A 78 1.514 -4.321 1.864 1.00 0.00 ATOM 625 CB ILE A 78 0.020 -4.474 2.257 1.00 0.00 ATOM 626 CG1 ILE A 78 -0.884 -3.630 1.350 1.00 0.00 ATOM 627 CG2 ILE A 78 -0.204 -4.088 3.711 1.00 0.00 ATOM 628 CD1 ILE A 78 -1.042 -4.174 -0.051 1.00 0.00 ATOM 629 O ILE A 78 2.511 -6.012 3.243 1.00 0.00 ATOM 630 C ILE A 78 2.389 -4.808 3.014 1.00 0.00 ATOM 631 N TYR A 79 3.005 -3.873 3.720 1.00 0.00 ATOM 632 CA TYR A 79 3.798 -4.207 4.891 1.00 0.00 ATOM 633 CB TYR A 79 5.182 -3.556 4.804 1.00 0.00 ATOM 634 CG TYR A 79 6.043 -3.795 6.026 1.00 0.00 ATOM 635 CD1 TYR A 79 6.174 -2.820 7.006 1.00 0.00 ATOM 636 CD2 TYR A 79 6.714 -4.999 6.202 1.00 0.00 ATOM 637 CE1 TYR A 79 6.947 -3.038 8.129 1.00 0.00 ATOM 638 CE2 TYR A 79 7.491 -5.223 7.323 1.00 0.00 ATOM 639 CZ TYR A 79 7.604 -4.238 8.282 1.00 0.00 ATOM 640 OH TYR A 79 8.376 -4.456 9.400 1.00 0.00 ATOM 641 O TYR A 79 2.582 -2.629 6.228 1.00 0.00 ATOM 642 C TYR A 79 3.081 -3.752 6.158 1.00 0.00 ATOM 643 N LYS A 80 3.016 -4.627 7.155 1.00 0.00 ATOM 644 CA LYS A 80 2.410 -4.277 8.434 1.00 0.00 ATOM 645 CB LYS A 80 2.054 -5.528 9.252 1.00 0.00 ATOM 646 CG LYS A 80 0.760 -6.231 8.847 1.00 0.00 ATOM 647 CD LYS A 80 0.817 -6.798 7.437 1.00 0.00 ATOM 648 CE LYS A 80 -0.127 -7.983 7.273 1.00 0.00 ATOM 649 NZ LYS A 80 -1.519 -7.668 7.694 1.00 0.00 ATOM 650 O LYS A 80 4.175 -3.901 10.018 1.00 0.00 ATOM 651 C LYS A 80 3.360 -3.399 9.242 1.00 0.00 ATOM 652 N MET A 81 3.277 -2.093 9.024 1.00 0.00 ATOM 653 CA MET A 81 4.107 -1.143 9.751 1.00 0.00 ATOM 654 CB MET A 81 3.975 0.256 9.144 1.00 0.00 ATOM 655 CG MET A 81 4.841 1.304 9.827 1.00 0.00 ATOM 656 SD MET A 81 4.557 2.965 9.187 1.00 0.00 ATOM 657 CE MET A 81 4.951 2.733 7.456 1.00 0.00 ATOM 658 O MET A 81 4.492 -1.504 12.096 1.00 0.00 ATOM 659 C MET A 81 3.712 -1.116 11.223 1.00 0.00 ATOM 660 N GLU A 82 2.496 -0.666 11.493 1.00 0.00 ATOM 661 CA GLU A 82 1.981 -0.645 12.849 1.00 0.00 ATOM 662 CB GLU A 82 1.228 0.658 13.121 1.00 0.00 ATOM 663 CG GLU A 82 1.687 1.375 14.382 1.00 0.00 ATOM 664 CD GLU A 82 1.476 0.555 15.638 1.00 0.00 ATOM 665 OE1 GLU A 82 2.254 -0.394 15.877 1.00 0.00 ATOM 666 OE2 GLU A 82 0.533 0.855 16.394 1.00 0.00 ATOM 667 O GLU A 82 0.495 -2.381 12.121 1.00 0.00 ATOM 668 C GLU A 82 1.069 -1.843 13.071 1.00 0.00 ATOM 669 N GLY A 83 0.942 -2.256 14.321 1.00 0.00 ATOM 670 CA GLY A 83 0.162 -3.435 14.634 1.00 0.00 ATOM 671 O GLY A 83 0.483 -5.803 14.566 1.00 0.00 ATOM 672 C GLY A 83 1.002 -4.688 14.556 1.00 0.00 ATOM 673 N CYS A 84 2.312 -4.495 14.473 1.00 0.00 ATOM 674 CA CYS A 84 3.249 -5.601 14.375 1.00 0.00 ATOM 675 CB CYS A 84 4.527 -5.137 13.678 1.00 0.00 ATOM 676 SG CYS A 84 5.141 -3.534 14.249 1.00 0.00 ATOM 677 O CYS A 84 3.602 -7.394 15.927 1.00 0.00 ATOM 678 C CYS A 84 3.559 -6.176 15.752 1.00 0.00 ATOM 679 N ASN A 85 3.766 -5.298 16.725 1.00 0.00 ATOM 680 CA ASN A 85 4.045 -5.716 18.092 1.00 0.00 ATOM 681 CB ASN A 85 5.468 -6.273 18.232 1.00 0.00 ATOM 682 CG ASN A 85 6.556 -5.225 18.059 1.00 0.00 ATOM 683 ND2 ASN A 85 7.651 -5.396 18.783 1.00 0.00 ATOM 684 OD1 ASN A 85 6.422 -4.274 17.287 1.00 0.00 ATOM 685 O ASN A 85 3.717 -3.405 18.557 1.00 0.00 ATOM 686 C ASN A 85 3.854 -4.548 19.044 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 T0353.undertaker-align.pdb looking for model 1 WARNING: atoms too close: (T0353)S60.C and (T0353)K62.C only 0 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)Q61.N and (T0353)A63.N only 0 apart, marking (T0353)Q61.N as missing WARNING: atoms too close: (T0353)Q61.CA and (T0353)A63.CA only 0 apart, marking (T0353)Q61.CA as missing # WARNING: incomplete conformation T0353 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 = 0.553 # GDT_score = -30.000 # GDT_score(maxd=8.000,maxw=2.900)= -29.356 # GDT_score(maxd=8.000,maxw=3.200)= -28.163 # GDT_score(maxd=8.000,maxw=3.500)= -27.073 # GDT_score(maxd=10.000,maxw=3.800)= -29.237 # GDT_score(maxd=10.000,maxw=4.000)= -28.481 # GDT_score(maxd=10.000,maxw=4.200)= -27.797 # GDT_score(maxd=12.000,maxw=4.300)= -29.998 # GDT_score(maxd=12.000,maxw=4.500)= -29.291 # GDT_score(maxd=12.000,maxw=4.700)= -28.595 # GDT_score(maxd=14.000,maxw=5.200)= -28.848 # GDT_score(maxd=14.000,maxw=5.500)= -27.836 # command:# ReadConformPDB reading from PDB file T0353.undertaker-align.pdb looking for model 2 WARNING: atoms too close: (T0353)M18.C and (T0353)V22.C only 0 apart, marking (T0353)V22.C as missing WARNING: atoms too close: (T0353)H19.N and (T0353)F23.N only 0 apart, marking (T0353)H19.N as missing WARNING: atoms too close: (T0353)H19.CA and (T0353)F23.CA only 0 apart, marking (T0353)H19.CA as missing WARNING: atoms too close: (T0353)K31.C and (T0353)Q38.C only 0 apart, marking (T0353)Q38.C as missing WARNING: atoms too close: (T0353)A32.N and (T0353)W39.N only 0 apart, marking (T0353)A32.N as missing WARNING: atoms too close: (T0353)A32.CA and (T0353)W39.CA only 0 apart, marking (T0353)A32.CA as missing WARNING: atoms too close: (T0353)A48.C and (T0353)V50.C only 0 apart, marking (T0353)V50.C as missing WARNING: atoms too close: (T0353)T49.N and (T0353)T51.N only 0 apart, marking (T0353)T49.N as missing WARNING: atoms too close: (T0353)T49.CA and (T0353)T51.CA only 0 apart, marking (T0353)T49.CA as missing # WARNING: incomplete conformation T0353 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 = 0.776 # GDT_score = -21.765 # GDT_score(maxd=8.000,maxw=2.900)= -19.037 # GDT_score(maxd=8.000,maxw=3.200)= -18.355 # GDT_score(maxd=8.000,maxw=3.500)= -17.777 # GDT_score(maxd=10.000,maxw=3.800)= -20.521 # GDT_score(maxd=10.000,maxw=4.000)= -20.024 # GDT_score(maxd=10.000,maxw=4.200)= -19.575 # GDT_score(maxd=12.000,maxw=4.300)= -22.399 # GDT_score(maxd=12.000,maxw=4.500)= -21.874 # GDT_score(maxd=12.000,maxw=4.700)= -21.394 # GDT_score(maxd=14.000,maxw=5.200)= -22.718 # GDT_score(maxd=14.000,maxw=5.500)= -21.902 # command:# ReadConformPDB reading from PDB file T0353.undertaker-align.pdb looking for model 3 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # command:# naming current conformation align3 # command:# ReadConformPDB reading from PDB file T0353.undertaker-align.pdb looking for model 4 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # command:# naming current conformation align4 # command:# ReadConformPDB reading from PDB file T0353.undertaker-align.pdb looking for model 5 WARNING: atoms too close: (T0353)Q2.C and (T0353)H16.C only 0 apart, marking (T0353)H16.C as missing WARNING: atoms too close: (T0353)I3.N and (T0353)V17.N only 0 apart, marking (T0353)I3.N as missing WARNING: atoms too close: (T0353)I3.CA and (T0353)V17.CA only 0 apart, marking (T0353)I3.CA as missing # WARNING: incomplete conformation T0353 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 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model2.ts-submitted looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model3.ts-submitted looking for model 1 # Found a chain break before 61 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model4.ts-submitted looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file ../model5.ts-submitted looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try1-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try1-opt1.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try1-opt2.gromacs0.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try1-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try1-opt2.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try1-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try10-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try10-opt1.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try10-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 77 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try10-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 77 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try10-opt2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try10-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try11-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 77 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try11-opt1.pdb.gz looking for model 1 # Found a chain break before 77 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try11-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 77 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try11-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 77 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try11-opt2.pdb.gz looking for model 1 # Found a chain break before 78 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try11-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 78 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try12-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try12-opt1.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try12-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 76 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try12-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 T0353.try12-opt2.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try12-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 T0353.try13-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try13-opt1.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try13-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 63 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try13-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 63 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try13-opt2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try13-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try14-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try14-opt1.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try14-opt2.gromacs0.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try14-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try14-opt2.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try14-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try15-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try15-opt1.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try15-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 13 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try15-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 13 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try15-opt2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try15-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try16-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try16-opt1.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try16-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try16-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try16-opt2.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try16-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try17-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try17-opt1.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try17-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 58 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try17-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 58 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try17-opt2.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try17-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try18-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try18-opt1.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try18-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try18-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try18-opt2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try18-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try19-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try19-opt1.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try19-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 61 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try19-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 61 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try19-opt2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try19-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try2-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try2-opt1.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try2-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 6 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try2-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try2-opt2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try2-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try3-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try3-opt1.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try3-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try3-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try3-opt2.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try4-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try4-opt1.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try4-opt2.gromacs0.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try4-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # ReadConformPDB reading from PDB file T0353.try4-opt2.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try4-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try5-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try5-opt1.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try5-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 52 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try5-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 52 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try5-opt2.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try5-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try6-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try6-opt1.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try6-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 52 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try6-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 52 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try6-opt2.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try6-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try7-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try7-opt1.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try7-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try7-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try7-opt2.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try7-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try8-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try8-opt1.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try8-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 49 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try8-opt2.gromacs0.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 49 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try8-opt2.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try8-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 T0353.try9-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try9-opt1.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try9-opt2.gromacs0.pdb.gz looking for model 1 # Found a chain break before 50 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try9-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 T0353.try9-opt2.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0353.try9-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file try10-edit2.pdb.gz looking for model 1 # Found a chain break before 81 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS1.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_POPULUS_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2136809539.pdb -s /var/tmp/to_scwrl_2136809539.seq -o /var/tmp/from_scwrl_2136809539.pdb > /var/tmp/scwrl_2136809539.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2136809539.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1729845207.pdb -s /var/tmp/to_scwrl_1729845207.seq -o /var/tmp/from_scwrl_1729845207.pdb > /var/tmp/scwrl_1729845207.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1729845207.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS2-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_POPULUS_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1107799093.pdb -s /var/tmp/to_scwrl_1107799093.seq -o /var/tmp/from_scwrl_1107799093.pdb > /var/tmp/scwrl_1107799093.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1107799093.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 # Found a chain break before 82 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_POPULUS_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_730018887.pdb -s /var/tmp/to_scwrl_730018887.seq -o /var/tmp/from_scwrl_730018887.pdb > /var/tmp/scwrl_730018887.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_730018887.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_POPULUS_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2139461491.pdb -s /var/tmp/to_scwrl_2139461491.seq -o /var/tmp/from_scwrl_2139461491.pdb > /var/tmp/scwrl_2139461491.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2139461491.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_POPULUS_TS5-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1122615689.pdb -s /var/tmp/to_scwrl_1122615689.seq -o /var/tmp/from_scwrl_1122615689.pdb > /var/tmp/scwrl_1122615689.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1122615689.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1603625059.pdb -s /var/tmp/to_scwrl_1603625059.seq -o /var/tmp/from_scwrl_1603625059.pdb > /var/tmp/scwrl_1603625059.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1603625059.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1245859105.pdb -s /var/tmp/to_scwrl_1245859105.seq -o /var/tmp/from_scwrl_1245859105.pdb > /var/tmp/scwrl_1245859105.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1245859105.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_RECOM_TS3-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_RECOM_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_716740141.pdb -s /var/tmp/to_scwrl_716740141.seq -o /var/tmp/from_scwrl_716740141.pdb > /var/tmp/scwrl_716740141.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_716740141.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_RECOM_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_951178687.pdb -s /var/tmp/to_scwrl_951178687.seq -o /var/tmp/from_scwrl_951178687.pdb > /var/tmp/scwrl_951178687.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_951178687.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_352180032.pdb -s /var/tmp/to_scwrl_352180032.seq -o /var/tmp/from_scwrl_352180032.pdb > /var/tmp/scwrl_352180032.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_352180032.pdb # conformation set from SCWRL output # naming current conformation 3D-JIGSAW_TS1-scwrl # ReadConformPDB reading from PDB file servers/3D-JIGSAW_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_213282625.pdb -s /var/tmp/to_scwrl_213282625.seq -o /var/tmp/from_scwrl_213282625.pdb > /var/tmp/scwrl_213282625.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_213282625.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 # Found a chain break before 84 # copying to AlignedFragments data structure # naming current conformation 3D-JIGSAW_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_515693070.pdb -s /var/tmp/to_scwrl_515693070.seq -o /var/tmp/from_scwrl_515693070.pdb > /var/tmp/scwrl_515693070.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_515693070.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_754734917.pdb -s /var/tmp/to_scwrl_754734917.seq -o /var/tmp/from_scwrl_754734917.pdb > /var/tmp/scwrl_754734917.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_754734917.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 T0353 can't currently be optimized by undertaker # naming current conformation 3D-JIGSAW_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1674089194.pdb -s /var/tmp/to_scwrl_1674089194.seq -o /var/tmp/from_scwrl_1674089194.pdb > /var/tmp/scwrl_1674089194.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1674089194.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 51 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1771491396.pdb -s /var/tmp/to_scwrl_1771491396.seq -o /var/tmp/from_scwrl_1771491396.pdb > /var/tmp/scwrl_1771491396.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1771491396.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 78 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1453500619.pdb -s /var/tmp/to_scwrl_1453500619.seq -o /var/tmp/from_scwrl_1453500619.pdb > /var/tmp/scwrl_1453500619.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1453500619.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 77 ; scwrl3 -i /var/tmp/to_scwrl_2098213383.pdb -s /var/tmp/to_scwrl_2098213383.seq -o /var/tmp/from_scwrl_2098213383.pdb > /var/tmp/scwrl_2098213383.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2098213383.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 # naming current conformation 3Dpro_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2097011520.pdb -s /var/tmp/to_scwrl_2097011520.seq -o /var/tmp/from_scwrl_2097011520.pdb > /var/tmp/scwrl_2097011520.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2097011520.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 62 # copying to AlignedFragments data structure # naming current conformation 3Dpro_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1190584574.pdb -s /var/tmp/to_scwrl_1190584574.seq -o /var/tmp/from_scwrl_1190584574.pdb > /var/tmp/scwrl_1190584574.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1190584574.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 78 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1339118658.pdb -s /var/tmp/to_scwrl_1339118658.seq -o /var/tmp/from_scwrl_1339118658.pdb > /var/tmp/scwrl_1339118658.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1339118658.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 76 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_137336197.pdb -s /var/tmp/to_scwrl_137336197.seq -o /var/tmp/from_scwrl_137336197.pdb > /var/tmp/scwrl_137336197.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_137336197.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 7 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_456092075.pdb -s /var/tmp/to_scwrl_456092075.seq -o /var/tmp/from_scwrl_456092075.pdb > /var/tmp/scwrl_456092075.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_456092075.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 77 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1492803776.pdb -s /var/tmp/to_scwrl_1492803776.seq -o /var/tmp/from_scwrl_1492803776.pdb > /var/tmp/scwrl_1492803776.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1492803776.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 76 # copying to AlignedFragments data structure # naming current conformation ABIpro_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_600745047.pdb -s /var/tmp/to_scwrl_600745047.seq -o /var/tmp/from_scwrl_600745047.pdb > /var/tmp/scwrl_600745047.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_600745047.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 62 # copying to AlignedFragments data structure # naming current conformation BayesHH_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_625668596.pdb -s /var/tmp/to_scwrl_625668596.seq -o /var/tmp/from_scwrl_625668596.pdb > /var/tmp/scwrl_625668596.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_625668596.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 77 ; scwrl3 -i /var/tmp/to_scwrl_796694762.pdb -s /var/tmp/to_scwrl_796694762.seq -o /var/tmp/from_scwrl_796694762.pdb > /var/tmp/scwrl_796694762.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_796694762.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 84 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_741614522.pdb -s /var/tmp/to_scwrl_741614522.seq -o /var/tmp/from_scwrl_741614522.pdb > /var/tmp/scwrl_741614522.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_741614522.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 84 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_606338029.pdb -s /var/tmp/to_scwrl_606338029.seq -o /var/tmp/from_scwrl_606338029.pdb > /var/tmp/scwrl_606338029.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_606338029.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 84 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_618713036.pdb -s /var/tmp/to_scwrl_618713036.seq -o /var/tmp/from_scwrl_618713036.pdb > /var/tmp/scwrl_618713036.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_618713036.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 84 # copying to AlignedFragments data structure # naming current conformation Bilab-ENABLE_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1120020841.pdb -s /var/tmp/to_scwrl_1120020841.seq -o /var/tmp/from_scwrl_1120020841.pdb > /var/tmp/scwrl_1120020841.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1120020841.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 83 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_595663921.pdb -s /var/tmp/to_scwrl_595663921.seq -o /var/tmp/from_scwrl_595663921.pdb > /var/tmp/scwrl_595663921.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_595663921.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 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_201074596.pdb -s /var/tmp/to_scwrl_201074596.seq -o /var/tmp/from_scwrl_201074596.pdb > /var/tmp/scwrl_201074596.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_201074596.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS2-scwrl # ReadConformPDB reading from PDB file servers/CIRCLE_TS3.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_80336289.pdb -s /var/tmp/to_scwrl_80336289.seq -o /var/tmp/from_scwrl_80336289.pdb > /var/tmp/scwrl_80336289.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_80336289.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation CIRCLE_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1325682807.pdb -s /var/tmp/to_scwrl_1325682807.seq -o /var/tmp/from_scwrl_1325682807.pdb > /var/tmp/scwrl_1325682807.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1325682807.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 68 # copying to AlignedFragments data structure # naming current conformation CIRCLE_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_193052441.pdb -s /var/tmp/to_scwrl_193052441.seq -o /var/tmp/from_scwrl_193052441.pdb > /var/tmp/scwrl_193052441.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_193052441.pdb # conformation set from SCWRL output # naming current conformation CIRCLE_TS5-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation CaspIta-FOX_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1202951978.pdb -s /var/tmp/to_scwrl_1202951978.seq -o /var/tmp/from_scwrl_1202951978.pdb > /var/tmp/scwrl_1202951978.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1202951978.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS1-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS2.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_781824220.pdb -s /var/tmp/to_scwrl_781824220.seq -o /var/tmp/from_scwrl_781824220.pdb > /var/tmp/scwrl_781824220.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_781824220.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS2-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1438911546.pdb -s /var/tmp/to_scwrl_1438911546.seq -o /var/tmp/from_scwrl_1438911546.pdb > /var/tmp/scwrl_1438911546.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1438911546.pdb # conformation set from SCWRL output # naming current conformation CaspIta-FOX_TS3-scwrl # ReadConformPDB reading from PDB file servers/CaspIta-FOX_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1919692119.pdb -s /var/tmp/to_scwrl_1919692119.seq -o /var/tmp/from_scwrl_1919692119.pdb > /var/tmp/scwrl_1919692119.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1919692119.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 T0353 can't currently be optimized by undertaker # naming current conformation CaspIta-FOX_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1733002907.pdb -s /var/tmp/to_scwrl_1733002907.seq -o /var/tmp/from_scwrl_1733002907.pdb > /var/tmp/scwrl_1733002907.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1733002907.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 T0353 can't currently be optimized by undertaker # naming current conformation Distill_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1791091578.pdb -s /var/tmp/to_scwrl_1791091578.seq -o /var/tmp/from_scwrl_1791091578.pdb > /var/tmp/scwrl_1791091578.log Error: Couldn't open file /var/tmp/from_scwrl_1791091578.pdb or /var/tmp/from_scwrl_1791091578.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1791091578_b.pdb or decoys//var/tmp/from_scwrl_1791091578_b.pdb.gz for input Trying /var/tmp/from_scwrl_1791091578_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1791091578_b.pdb or /var/tmp/from_scwrl_1791091578_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1791091578_a.pdb or decoys//var/tmp/from_scwrl_1791091578_a.pdb.gz for input Trying /var/tmp/from_scwrl_1791091578_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1791091578_a.pdb or /var/tmp/from_scwrl_1791091578_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1791091578.pdb or /var/tmp/from_scwrl_1791091578_b.pdb or /var/tmp/from_scwrl_1791091578_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 T0353 can't currently be optimized by undertaker # naming current conformation Distill_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2132974744.pdb -s /var/tmp/to_scwrl_2132974744.seq -o /var/tmp/from_scwrl_2132974744.pdb > /var/tmp/scwrl_2132974744.log Error: Couldn't open file /var/tmp/from_scwrl_2132974744.pdb or /var/tmp/from_scwrl_2132974744.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2132974744_b.pdb or decoys//var/tmp/from_scwrl_2132974744_b.pdb.gz for input Trying /var/tmp/from_scwrl_2132974744_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_2132974744_b.pdb or /var/tmp/from_scwrl_2132974744_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_2132974744_a.pdb or decoys//var/tmp/from_scwrl_2132974744_a.pdb.gz for input Trying /var/tmp/from_scwrl_2132974744_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_2132974744_a.pdb or /var/tmp/from_scwrl_2132974744_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_2132974744.pdb or /var/tmp/from_scwrl_2132974744_b.pdb or /var/tmp/from_scwrl_2132974744_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 T0353 can't currently be optimized by undertaker # naming current conformation Distill_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_101212330.pdb -s /var/tmp/to_scwrl_101212330.seq -o /var/tmp/from_scwrl_101212330.pdb > /var/tmp/scwrl_101212330.log Error: Couldn't open file /var/tmp/from_scwrl_101212330.pdb or /var/tmp/from_scwrl_101212330.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_101212330_b.pdb or decoys//var/tmp/from_scwrl_101212330_b.pdb.gz for input Trying /var/tmp/from_scwrl_101212330_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_101212330_b.pdb or /var/tmp/from_scwrl_101212330_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_101212330_a.pdb or decoys//var/tmp/from_scwrl_101212330_a.pdb.gz for input Trying /var/tmp/from_scwrl_101212330_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_101212330_a.pdb or /var/tmp/from_scwrl_101212330_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_101212330.pdb or /var/tmp/from_scwrl_101212330_b.pdb or /var/tmp/from_scwrl_101212330_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 T0353 can't currently be optimized by undertaker # naming current conformation Distill_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_398342849.pdb -s /var/tmp/to_scwrl_398342849.seq -o /var/tmp/from_scwrl_398342849.pdb > /var/tmp/scwrl_398342849.log Error: Couldn't open file /var/tmp/from_scwrl_398342849.pdb or /var/tmp/from_scwrl_398342849.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_398342849_b.pdb or decoys//var/tmp/from_scwrl_398342849_b.pdb.gz for input Trying /var/tmp/from_scwrl_398342849_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_398342849_b.pdb or /var/tmp/from_scwrl_398342849_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_398342849_a.pdb or decoys//var/tmp/from_scwrl_398342849_a.pdb.gz for input Trying /var/tmp/from_scwrl_398342849_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_398342849_a.pdb or /var/tmp/from_scwrl_398342849_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_398342849.pdb or /var/tmp/from_scwrl_398342849_b.pdb or /var/tmp/from_scwrl_398342849_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 T0353 can't currently be optimized by undertaker # naming current conformation Distill_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1659580291.pdb -s /var/tmp/to_scwrl_1659580291.seq -o /var/tmp/from_scwrl_1659580291.pdb > /var/tmp/scwrl_1659580291.log Error: Couldn't open file /var/tmp/from_scwrl_1659580291.pdb or /var/tmp/from_scwrl_1659580291.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1659580291_b.pdb or decoys//var/tmp/from_scwrl_1659580291_b.pdb.gz for input Trying /var/tmp/from_scwrl_1659580291_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1659580291_b.pdb or /var/tmp/from_scwrl_1659580291_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1659580291_a.pdb or decoys//var/tmp/from_scwrl_1659580291_a.pdb.gz for input Trying /var/tmp/from_scwrl_1659580291_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1659580291_a.pdb or /var/tmp/from_scwrl_1659580291_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1659580291.pdb or /var/tmp/from_scwrl_1659580291_b.pdb or /var/tmp/from_scwrl_1659580291_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 83 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1872703726.pdb -s /var/tmp/to_scwrl_1872703726.seq -o /var/tmp/from_scwrl_1872703726.pdb > /var/tmp/scwrl_1872703726.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1872703726.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 # Found a chain break before 77 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1851843468.pdb -s /var/tmp/to_scwrl_1851843468.seq -o /var/tmp/from_scwrl_1851843468.pdb > /var/tmp/scwrl_1851843468.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1851843468.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 83 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1610310027.pdb -s /var/tmp/to_scwrl_1610310027.seq -o /var/tmp/from_scwrl_1610310027.pdb > /var/tmp/scwrl_1610310027.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1610310027.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 # Found a chain break before 81 # copying to AlignedFragments data structure # naming current conformation FAMSD_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1822231599.pdb -s /var/tmp/to_scwrl_1822231599.seq -o /var/tmp/from_scwrl_1822231599.pdb > /var/tmp/scwrl_1822231599.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1822231599.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 T0353 can't currently be optimized by undertaker # naming current conformation FAMSD_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_894944396.pdb -s /var/tmp/to_scwrl_894944396.seq -o /var/tmp/from_scwrl_894944396.pdb > /var/tmp/scwrl_894944396.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_894944396.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 80 # copying to AlignedFragments data structure # naming current conformation FAMS_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_801945040.pdb -s /var/tmp/to_scwrl_801945040.seq -o /var/tmp/from_scwrl_801945040.pdb > /var/tmp/scwrl_801945040.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_801945040.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation FAMS_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1959567797.pdb -s /var/tmp/to_scwrl_1959567797.seq -o /var/tmp/from_scwrl_1959567797.pdb > /var/tmp/scwrl_1959567797.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1959567797.pdb # conformation set from SCWRL output # naming current conformation FAMS_TS2-scwrl # ReadConformPDB reading from PDB file servers/FAMS_TS3.pdb.gz looking for model 1 # Found a chain break before 83 # copying to AlignedFragments data structure # naming current conformation FAMS_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1351036470.pdb -s /var/tmp/to_scwrl_1351036470.seq -o /var/tmp/from_scwrl_1351036470.pdb > /var/tmp/scwrl_1351036470.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1351036470.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 68 # copying to AlignedFragments data structure # naming current conformation FAMS_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_147265169.pdb -s /var/tmp/to_scwrl_147265169.seq -o /var/tmp/from_scwrl_147265169.pdb > /var/tmp/scwrl_147265169.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_147265169.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 77 # copying to AlignedFragments data structure # naming current conformation FAMS_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_412829197.pdb -s /var/tmp/to_scwrl_412829197.seq -o /var/tmp/from_scwrl_412829197.pdb > /var/tmp/scwrl_412829197.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_412829197.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 52 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1976705066.pdb -s /var/tmp/to_scwrl_1976705066.seq -o /var/tmp/from_scwrl_1976705066.pdb > /var/tmp/scwrl_1976705066.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1976705066.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 55 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_943959932.pdb -s /var/tmp/to_scwrl_943959932.seq -o /var/tmp/from_scwrl_943959932.pdb > /var/tmp/scwrl_943959932.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_943959932.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 42 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1154443719.pdb -s /var/tmp/to_scwrl_1154443719.seq -o /var/tmp/from_scwrl_1154443719.pdb > /var/tmp/scwrl_1154443719.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1154443719.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 # naming current conformation FOLDpro_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_435559448.pdb -s /var/tmp/to_scwrl_435559448.seq -o /var/tmp/from_scwrl_435559448.pdb > /var/tmp/scwrl_435559448.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_435559448.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 62 # copying to AlignedFragments data structure # naming current conformation FOLDpro_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1562672967.pdb -s /var/tmp/to_scwrl_1562672967.seq -o /var/tmp/from_scwrl_1562672967.pdb > /var/tmp/scwrl_1562672967.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1562672967.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FORTE1_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_126980914.pdb -s /var/tmp/to_scwrl_126980914.seq -o /var/tmp/from_scwrl_126980914.pdb > /var/tmp/scwrl_126980914.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_126980914.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 T0353 can't currently be optimized by undertaker # naming current conformation FORTE1_AL2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1031223369.pdb -s /var/tmp/to_scwrl_1031223369.seq -o /var/tmp/from_scwrl_1031223369.pdb > /var/tmp/scwrl_1031223369.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1031223369.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 T0353 can't currently be optimized by undertaker # naming current conformation FORTE1_AL3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1763747564.pdb -s /var/tmp/to_scwrl_1763747564.seq -o /var/tmp/from_scwrl_1763747564.pdb > /var/tmp/scwrl_1763747564.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1763747564.pdb # conformation set from SCWRL output # naming current conformation FORTE1_AL3-scwrl # ReadConformPDB reading from PDB file servers/FORTE1_AL4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation FORTE1_AL4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_207317203.pdb -s /var/tmp/to_scwrl_207317203.seq -o /var/tmp/from_scwrl_207317203.pdb > /var/tmp/scwrl_207317203.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_207317203.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FORTE1_AL5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_209422530.pdb -s /var/tmp/to_scwrl_209422530.seq -o /var/tmp/from_scwrl_209422530.pdb > /var/tmp/scwrl_209422530.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_209422530.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FORTE2_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1956800005.pdb -s /var/tmp/to_scwrl_1956800005.seq -o /var/tmp/from_scwrl_1956800005.pdb > /var/tmp/scwrl_1956800005.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1956800005.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 T0353 can't currently be optimized by undertaker # naming current conformation FORTE2_AL2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1410269182.pdb -s /var/tmp/to_scwrl_1410269182.seq -o /var/tmp/from_scwrl_1410269182.pdb > /var/tmp/scwrl_1410269182.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1410269182.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL2-scwrl # ReadConformPDB reading from PDB file servers/FORTE2_AL3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation FORTE2_AL3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_991246750.pdb -s /var/tmp/to_scwrl_991246750.seq -o /var/tmp/from_scwrl_991246750.pdb > /var/tmp/scwrl_991246750.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_991246750.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 T0353 can't currently be optimized by undertaker # naming current conformation FORTE2_AL4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1248227904.pdb -s /var/tmp/to_scwrl_1248227904.seq -o /var/tmp/from_scwrl_1248227904.pdb > /var/tmp/scwrl_1248227904.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1248227904.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FORTE2_AL5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1182477654.pdb -s /var/tmp/to_scwrl_1182477654.seq -o /var/tmp/from_scwrl_1182477654.pdb > /var/tmp/scwrl_1182477654.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1182477654.pdb # conformation set from SCWRL output # naming current conformation FORTE2_AL5-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS1.pdb.gz looking for model 1 # Found a chain break before 36 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_576766010.pdb -s /var/tmp/to_scwrl_576766010.seq -o /var/tmp/from_scwrl_576766010.pdb > /var/tmp/scwrl_576766010.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_576766010.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS1-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS2.pdb.gz looking for model 1 # Found a chain break before 78 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_891835837.pdb -s /var/tmp/to_scwrl_891835837.seq -o /var/tmp/from_scwrl_891835837.pdb > /var/tmp/scwrl_891835837.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_891835837.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS2-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS3.pdb.gz looking for model 1 # Found a chain break before 15 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1167968752.pdb -s /var/tmp/to_scwrl_1167968752.seq -o /var/tmp/from_scwrl_1167968752.pdb > /var/tmp/scwrl_1167968752.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1167968752.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS3-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS4.pdb.gz looking for model 1 # Found a chain break before 84 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_677978340.pdb -s /var/tmp/to_scwrl_677978340.seq -o /var/tmp/from_scwrl_677978340.pdb > /var/tmp/scwrl_677978340.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_677978340.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS4-scwrl # ReadConformPDB reading from PDB file servers/FPSOLVER-SERVER_TS5.pdb.gz looking for model 1 # Found a chain break before 80 # copying to AlignedFragments data structure # naming current conformation FPSOLVER-SERVER_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1290178685.pdb -s /var/tmp/to_scwrl_1290178685.seq -o /var/tmp/from_scwrl_1290178685.pdb > /var/tmp/scwrl_1290178685.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1290178685.pdb # conformation set from SCWRL output # naming current conformation FPSOLVER-SERVER_TS5-scwrl # ReadConformPDB reading from PDB file servers/FUGMOD_TS1.pdb.gz looking for model 1 # Found a chain break before 51 # copying to AlignedFragments data structure # naming current conformation FUGMOD_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_680065397.pdb -s /var/tmp/to_scwrl_680065397.seq -o /var/tmp/from_scwrl_680065397.pdb > /var/tmp/scwrl_680065397.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_680065397.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FUGMOD_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_403198419.pdb -s /var/tmp/to_scwrl_403198419.seq -o /var/tmp/from_scwrl_403198419.pdb > /var/tmp/scwrl_403198419.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_403198419.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 # naming current conformation FUGMOD_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_994538507.pdb -s /var/tmp/to_scwrl_994538507.seq -o /var/tmp/from_scwrl_994538507.pdb > /var/tmp/scwrl_994538507.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_994538507.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 T0353 can't currently be optimized by undertaker # naming current conformation FUGMOD_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_142891778.pdb -s /var/tmp/to_scwrl_142891778.seq -o /var/tmp/from_scwrl_142891778.pdb > /var/tmp/scwrl_142891778.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_142891778.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 # naming current conformation FUGMOD_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_77946372.pdb -s /var/tmp/to_scwrl_77946372.seq -o /var/tmp/from_scwrl_77946372.pdb > /var/tmp/scwrl_77946372.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_77946372.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 Skipped atom 74, because occupancy 1 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 76, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 78, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 80, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 90, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 92, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 94, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 96, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 202, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 204, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 206, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz Skipped atom 208, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL1.pdb.gz # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FUGUE_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1889482902.pdb -s /var/tmp/to_scwrl_1889482902.seq -o /var/tmp/from_scwrl_1889482902.pdb > /var/tmp/scwrl_1889482902.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1889482902.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 T0353 can't currently be optimized by undertaker # naming current conformation FUGUE_AL2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_944836818.pdb -s /var/tmp/to_scwrl_944836818.seq -o /var/tmp/from_scwrl_944836818.pdb > /var/tmp/scwrl_944836818.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_944836818.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 T0353 can't currently be optimized by undertaker # naming current conformation FUGUE_AL3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2037514169.pdb -s /var/tmp/to_scwrl_2037514169.seq -o /var/tmp/from_scwrl_2037514169.pdb > /var/tmp/scwrl_2037514169.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2037514169.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 Skipped atom 21, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 22, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 23, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 24, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 61, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 62, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 63, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 64, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 229, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 230, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 231, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz Skipped atom 232, because occupancy 1.000 <= existing 1.000 in servers/FUGUE_AL4.pdb.gz # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation FUGUE_AL4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1093035725.pdb -s /var/tmp/to_scwrl_1093035725.seq -o /var/tmp/from_scwrl_1093035725.pdb > /var/tmp/scwrl_1093035725.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1093035725.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 T0353 can't currently be optimized by undertaker # naming current conformation FUGUE_AL5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1092101986.pdb -s /var/tmp/to_scwrl_1092101986.seq -o /var/tmp/from_scwrl_1092101986.pdb > /var/tmp/scwrl_1092101986.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1092101986.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 77 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_302859719.pdb -s /var/tmp/to_scwrl_302859719.seq -o /var/tmp/from_scwrl_302859719.pdb > /var/tmp/scwrl_302859719.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_302859719.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 83 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_922257145.pdb -s /var/tmp/to_scwrl_922257145.seq -o /var/tmp/from_scwrl_922257145.pdb > /var/tmp/scwrl_922257145.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_922257145.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 72 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2036061918.pdb -s /var/tmp/to_scwrl_2036061918.seq -o /var/tmp/from_scwrl_2036061918.pdb > /var/tmp/scwrl_2036061918.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2036061918.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 84 # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1457303438.pdb -s /var/tmp/to_scwrl_1457303438.seq -o /var/tmp/from_scwrl_1457303438.pdb > /var/tmp/scwrl_1457303438.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1457303438.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation FUNCTION_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1357816593.pdb -s /var/tmp/to_scwrl_1357816593.seq -o /var/tmp/from_scwrl_1357816593.pdb > /var/tmp/scwrl_1357816593.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1357816593.pdb # conformation set from SCWRL output # naming current conformation FUNCTION_TS5-scwrl # ReadConformPDB reading from PDB file servers/Frankenstein_TS1.pdb.gz looking for model 1 # Found a chain break before 74 # copying to AlignedFragments data structure # naming current conformation Frankenstein_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1451251239.pdb -s /var/tmp/to_scwrl_1451251239.seq -o /var/tmp/from_scwrl_1451251239.pdb > /var/tmp/scwrl_1451251239.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1451251239.pdb # conformation set from SCWRL output # naming current conformation Frankenstein_TS1-scwrl # ReadConformPDB reading from PDB file servers/Frankenstein_TS2.pdb.gz looking for model 1 # naming current conformation Frankenstein_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1584284353.pdb -s /var/tmp/to_scwrl_1584284353.seq -o /var/tmp/from_scwrl_1584284353.pdb > /var/tmp/scwrl_1584284353.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1584284353.pdb # conformation set from SCWRL output # naming current conformation Frankenstein_TS2-scwrl # ReadConformPDB reading from PDB file servers/Frankenstein_TS3.pdb.gz looking for model 1 # naming current conformation Frankenstein_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_241556315.pdb -s /var/tmp/to_scwrl_241556315.seq -o /var/tmp/from_scwrl_241556315.pdb > /var/tmp/scwrl_241556315.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_241556315.pdb # conformation set from SCWRL output # naming current conformation Frankenstein_TS3-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS1.pdb.gz looking for model 1 # naming current conformation GeneSilicoMetaServer_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1067515157.pdb -s /var/tmp/to_scwrl_1067515157.seq -o /var/tmp/from_scwrl_1067515157.pdb > /var/tmp/scwrl_1067515157.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1067515157.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS1-scwrl # ReadConformPDB reading from PDB file servers/GeneSilicoMetaServer_TS2.pdb.gz looking for model 1 # Found a chain break before 19 # copying to AlignedFragments data structure # naming current conformation GeneSilicoMetaServer_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1791601556.pdb -s /var/tmp/to_scwrl_1791601556.seq -o /var/tmp/from_scwrl_1791601556.pdb > /var/tmp/scwrl_1791601556.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1791601556.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation GeneSilicoMetaServer_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_450978845.pdb -s /var/tmp/to_scwrl_450978845.seq -o /var/tmp/from_scwrl_450978845.pdb > /var/tmp/scwrl_450978845.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_450978845.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 # naming current conformation GeneSilicoMetaServer_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_876831515.pdb -s /var/tmp/to_scwrl_876831515.seq -o /var/tmp/from_scwrl_876831515.pdb > /var/tmp/scwrl_876831515.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_876831515.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation GeneSilicoMetaServer_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1054387092.pdb -s /var/tmp/to_scwrl_1054387092.seq -o /var/tmp/from_scwrl_1054387092.pdb > /var/tmp/scwrl_1054387092.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1054387092.pdb # conformation set from SCWRL output # naming current conformation GeneSilicoMetaServer_TS5-scwrl # ReadConformPDB reading from PDB file servers/HHpred1_TS1.pdb.gz looking for model 1 # Found a chain break before 73 # copying to AlignedFragments data structure # naming current conformation HHpred1_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1442225595.pdb -s /var/tmp/to_scwrl_1442225595.seq -o /var/tmp/from_scwrl_1442225595.pdb > /var/tmp/scwrl_1442225595.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1442225595.pdb # conformation set from SCWRL output # naming current conformation HHpred1_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred2_TS1.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # naming current conformation HHpred2_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2125059419.pdb -s /var/tmp/to_scwrl_2125059419.seq -o /var/tmp/from_scwrl_2125059419.pdb > /var/tmp/scwrl_2125059419.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2125059419.pdb # conformation set from SCWRL output # naming current conformation HHpred2_TS1-scwrl # ReadConformPDB reading from PDB file servers/HHpred3_TS1.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # naming current conformation HHpred3_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_89381100.pdb -s /var/tmp/to_scwrl_89381100.seq -o /var/tmp/from_scwrl_89381100.pdb > /var/tmp/scwrl_89381100.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_89381100.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 T0353 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2018991605.pdb -s /var/tmp/to_scwrl_2018991605.seq -o /var/tmp/from_scwrl_2018991605.pdb > /var/tmp/scwrl_2018991605.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2018991605.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 T0353 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_869411609.pdb -s /var/tmp/to_scwrl_869411609.seq -o /var/tmp/from_scwrl_869411609.pdb > /var/tmp/scwrl_869411609.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_869411609.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 T0353 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1257349852.pdb -s /var/tmp/to_scwrl_1257349852.seq -o /var/tmp/from_scwrl_1257349852.pdb > /var/tmp/scwrl_1257349852.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1257349852.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 T0353 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_549486299.pdb -s /var/tmp/to_scwrl_549486299.seq -o /var/tmp/from_scwrl_549486299.pdb > /var/tmp/scwrl_549486299.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_549486299.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 T0353 can't currently be optimized by undertaker # naming current conformation Huber-Torda-Server_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_12106647.pdb -s /var/tmp/to_scwrl_12106647.seq -o /var/tmp/from_scwrl_12106647.pdb > /var/tmp/scwrl_12106647.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_12106647.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 # naming current conformation LOOPP_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1937415249.pdb -s /var/tmp/to_scwrl_1937415249.seq -o /var/tmp/from_scwrl_1937415249.pdb > /var/tmp/scwrl_1937415249.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1937415249.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 T0353 can't currently be optimized by undertaker # naming current conformation LOOPP_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_952684718.pdb -s /var/tmp/to_scwrl_952684718.seq -o /var/tmp/from_scwrl_952684718.pdb > /var/tmp/scwrl_952684718.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_952684718.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS2-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS3.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation LOOPP_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1006645154.pdb -s /var/tmp/to_scwrl_1006645154.seq -o /var/tmp/from_scwrl_1006645154.pdb > /var/tmp/scwrl_1006645154.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1006645154.pdb # conformation set from SCWRL output # naming current conformation LOOPP_TS3-scwrl # ReadConformPDB reading from PDB file servers/LOOPP_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation LOOPP_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2080307027.pdb -s /var/tmp/to_scwrl_2080307027.seq -o /var/tmp/from_scwrl_2080307027.pdb > /var/tmp/scwrl_2080307027.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2080307027.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 T0353 can't currently be optimized by undertaker # naming current conformation LOOPP_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1030631090.pdb -s /var/tmp/to_scwrl_1030631090.seq -o /var/tmp/from_scwrl_1030631090.pdb > /var/tmp/scwrl_1030631090.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1030631090.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 Skipped atom 134, because occupancy 1.000 <= existing 1.000 in servers/MIG_FROST_AL1.pdb.gz Skipped atom 136, because occupancy 1.000 <= existing 1.000 in servers/MIG_FROST_AL1.pdb.gz Skipped atom 138, because occupancy 1.000 <= existing 1.000 in servers/MIG_FROST_AL1.pdb.gz Skipped atom 140, because occupancy 1.000 <= existing 1.000 in servers/MIG_FROST_AL1.pdb.gz # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation MIG_FROST_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_748644409.pdb -s /var/tmp/to_scwrl_748644409.seq -o /var/tmp/from_scwrl_748644409.pdb > /var/tmp/scwrl_748644409.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_748644409.pdb # conformation set from SCWRL output # naming current conformation MIG_FROST_AL1-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server2_TS1.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server2_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_877660198.pdb -s /var/tmp/to_scwrl_877660198.seq -o /var/tmp/from_scwrl_877660198.pdb > /var/tmp/scwrl_877660198.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_877660198.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server2_TS1-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server2_TS2.pdb.gz looking for model 1 # naming current conformation Ma-OPUS-server2_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_920661612.pdb -s /var/tmp/to_scwrl_920661612.seq -o /var/tmp/from_scwrl_920661612.pdb > /var/tmp/scwrl_920661612.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_920661612.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server2_TS2-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server2_TS3.pdb.gz looking for model 1 # naming current conformation Ma-OPUS-server2_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1841680134.pdb -s /var/tmp/to_scwrl_1841680134.seq -o /var/tmp/from_scwrl_1841680134.pdb > /var/tmp/scwrl_1841680134.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1841680134.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server2_TS3-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server2_TS4.pdb.gz looking for model 1 # Found a chain break before 75 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server2_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1969762185.pdb -s /var/tmp/to_scwrl_1969762185.seq -o /var/tmp/from_scwrl_1969762185.pdb > /var/tmp/scwrl_1969762185.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1969762185.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server2_TS4-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server2_TS5.pdb.gz looking for model 1 # naming current conformation Ma-OPUS-server2_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1223521331.pdb -s /var/tmp/to_scwrl_1223521331.seq -o /var/tmp/from_scwrl_1223521331.pdb > /var/tmp/scwrl_1223521331.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1223521331.pdb # conformation set from SCWRL output # naming current conformation Ma-OPUS-server2_TS5-scwrl # ReadConformPDB reading from PDB file servers/Ma-OPUS-server_TS1.pdb.gz looking for model 1 # naming current conformation Ma-OPUS-server_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_616453633.pdb -s /var/tmp/to_scwrl_616453633.seq -o /var/tmp/from_scwrl_616453633.pdb > /var/tmp/scwrl_616453633.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_616453633.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 61 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1858340456.pdb -s /var/tmp/to_scwrl_1858340456.seq -o /var/tmp/from_scwrl_1858340456.pdb > /var/tmp/scwrl_1858340456.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1858340456.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 49 # copying to AlignedFragments data structure # naming current conformation Ma-OPUS-server_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_533341123.pdb -s /var/tmp/to_scwrl_533341123.seq -o /var/tmp/from_scwrl_533341123.pdb > /var/tmp/scwrl_533341123.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_533341123.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 # naming current conformation Ma-OPUS-server_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1974270226.pdb -s /var/tmp/to_scwrl_1974270226.seq -o /var/tmp/from_scwrl_1974270226.pdb > /var/tmp/scwrl_1974270226.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1974270226.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1162108048.pdb -s /var/tmp/to_scwrl_1162108048.seq -o /var/tmp/from_scwrl_1162108048.pdb > /var/tmp/scwrl_1162108048.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1162108048.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 84 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2117625476.pdb -s /var/tmp/to_scwrl_2117625476.seq -o /var/tmp/from_scwrl_2117625476.pdb > /var/tmp/scwrl_2117625476.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2117625476.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 84 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_68342894.pdb -s /var/tmp/to_scwrl_68342894.seq -o /var/tmp/from_scwrl_68342894.pdb > /var/tmp/scwrl_68342894.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_68342894.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 77 ; scwrl3 -i /var/tmp/to_scwrl_82139558.pdb -s /var/tmp/to_scwrl_82139558.seq -o /var/tmp/from_scwrl_82139558.pdb > /var/tmp/scwrl_82139558.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_82139558.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 81 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1761743386.pdb -s /var/tmp/to_scwrl_1761743386.seq -o /var/tmp/from_scwrl_1761743386.pdb > /var/tmp/scwrl_1761743386.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1761743386.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 84 # copying to AlignedFragments data structure # naming current conformation MetaTasser_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_519321740.pdb -s /var/tmp/to_scwrl_519321740.seq -o /var/tmp/from_scwrl_519321740.pdb > /var/tmp/scwrl_519321740.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_519321740.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation NN_PUT_lab_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_958971073.pdb -s /var/tmp/to_scwrl_958971073.seq -o /var/tmp/from_scwrl_958971073.pdb > /var/tmp/scwrl_958971073.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_958971073.pdb # conformation set from SCWRL output # naming current conformation NN_PUT_lab_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS1.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_668646831.pdb -s /var/tmp/to_scwrl_668646831.seq -o /var/tmp/from_scwrl_668646831.pdb > /var/tmp/scwrl_668646831.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_668646831.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS1-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS2.pdb.gz looking for model 1 # Found a chain break before 39 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1961547335.pdb -s /var/tmp/to_scwrl_1961547335.seq -o /var/tmp/from_scwrl_1961547335.pdb > /var/tmp/scwrl_1961547335.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1961547335.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS2-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS3.pdb.gz looking for model 1 # Found a chain break before 78 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_936546846.pdb -s /var/tmp/to_scwrl_936546846.seq -o /var/tmp/from_scwrl_936546846.pdb > /var/tmp/scwrl_936546846.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_936546846.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS3-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS4.pdb.gz looking for model 1 # Found a chain break before 43 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_758027931.pdb -s /var/tmp/to_scwrl_758027931.seq -o /var/tmp/from_scwrl_758027931.pdb > /var/tmp/scwrl_758027931.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_758027931.pdb # conformation set from SCWRL output # naming current conformation POMYSL_TS4-scwrl # ReadConformPDB reading from PDB file servers/POMYSL_TS5.pdb.gz looking for model 1 # Found a chain break before 79 # copying to AlignedFragments data structure # naming current conformation POMYSL_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1833055293.pdb -s /var/tmp/to_scwrl_1833055293.seq -o /var/tmp/from_scwrl_1833055293.pdb > /var/tmp/scwrl_1833055293.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1833055293.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1805958454.pdb -s /var/tmp/to_scwrl_1805958454.seq -o /var/tmp/from_scwrl_1805958454.pdb > /var/tmp/scwrl_1805958454.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1805958454.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 # Found a chain break before 36 # copying to AlignedFragments data structure # naming current conformation PROTINFO-AB_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2015377783.pdb -s /var/tmp/to_scwrl_2015377783.seq -o /var/tmp/from_scwrl_2015377783.pdb > /var/tmp/scwrl_2015377783.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2015377783.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 # Found a chain break before 76 # copying to AlignedFragments data structure # naming current conformation PROTINFO-AB_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_235057945.pdb -s /var/tmp/to_scwrl_235057945.seq -o /var/tmp/from_scwrl_235057945.pdb > /var/tmp/scwrl_235057945.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_235057945.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 # Found a chain break before 79 # copying to AlignedFragments data structure # naming current conformation PROTINFO-AB_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1818065102.pdb -s /var/tmp/to_scwrl_1818065102.seq -o /var/tmp/from_scwrl_1818065102.pdb > /var/tmp/scwrl_1818065102.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1818065102.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO-AB_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO-AB_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1805309386.pdb -s /var/tmp/to_scwrl_1805309386.seq -o /var/tmp/from_scwrl_1805309386.pdb > /var/tmp/scwrl_1805309386.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1805309386.pdb # conformation set from SCWRL output # naming current conformation PROTINFO-AB_TS5-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS1.pdb.gz looking for model 1 # Found a chain break before 36 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1187742663.pdb -s /var/tmp/to_scwrl_1187742663.seq -o /var/tmp/from_scwrl_1187742663.pdb > /var/tmp/scwrl_1187742663.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1187742663.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 # naming current conformation PROTINFO_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_677226609.pdb -s /var/tmp/to_scwrl_677226609.seq -o /var/tmp/from_scwrl_677226609.pdb > /var/tmp/scwrl_677226609.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_677226609.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS2-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS3.pdb.gz looking for model 1 # Found a chain break before 78 # copying to AlignedFragments data structure # naming current conformation PROTINFO_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1738132766.pdb -s /var/tmp/to_scwrl_1738132766.seq -o /var/tmp/from_scwrl_1738132766.pdb > /var/tmp/scwrl_1738132766.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1738132766.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 # naming current conformation PROTINFO_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_70890106.pdb -s /var/tmp/to_scwrl_70890106.seq -o /var/tmp/from_scwrl_70890106.pdb > /var/tmp/scwrl_70890106.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_70890106.pdb # conformation set from SCWRL output # naming current conformation PROTINFO_TS4-scwrl # ReadConformPDB reading from PDB file servers/PROTINFO_TS5.pdb.gz looking for model 1 # naming current conformation PROTINFO_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1425871018.pdb -s /var/tmp/to_scwrl_1425871018.seq -o /var/tmp/from_scwrl_1425871018.pdb > /var/tmp/scwrl_1425871018.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1425871018.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 T0353 can't currently be optimized by undertaker # naming current conformation Pcons6_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_468309318.pdb -s /var/tmp/to_scwrl_468309318.seq -o /var/tmp/from_scwrl_468309318.pdb > /var/tmp/scwrl_468309318.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_468309318.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 T0353 can't currently be optimized by undertaker # naming current conformation Pcons6_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_991551719.pdb -s /var/tmp/to_scwrl_991551719.seq -o /var/tmp/from_scwrl_991551719.pdb > /var/tmp/scwrl_991551719.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_991551719.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation Pcons6_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1120067505.pdb -s /var/tmp/to_scwrl_1120067505.seq -o /var/tmp/from_scwrl_1120067505.pdb > /var/tmp/scwrl_1120067505.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1120067505.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 T0353 can't currently be optimized by undertaker # naming current conformation Pcons6_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_290587856.pdb -s /var/tmp/to_scwrl_290587856.seq -o /var/tmp/from_scwrl_290587856.pdb > /var/tmp/scwrl_290587856.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_290587856.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 T0353 can't currently be optimized by undertaker # naming current conformation Pcons6_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_67589403.pdb -s /var/tmp/to_scwrl_67589403.seq -o /var/tmp/from_scwrl_67589403.pdb > /var/tmp/scwrl_67589403.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_67589403.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 T0353 can't currently be optimized by undertaker # naming current conformation Phyre-1_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1736521138.pdb -s /var/tmp/to_scwrl_1736521138.seq -o /var/tmp/from_scwrl_1736521138.pdb > /var/tmp/scwrl_1736521138.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1736521138.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 T0353 can't currently be optimized by undertaker # naming current conformation Phyre-2_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1444665.pdb -s /var/tmp/to_scwrl_1444665.seq -o /var/tmp/from_scwrl_1444665.pdb > /var/tmp/scwrl_1444665.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1444665.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 # naming current conformation Phyre-2_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_600930526.pdb -s /var/tmp/to_scwrl_600930526.seq -o /var/tmp/from_scwrl_600930526.pdb > /var/tmp/scwrl_600930526.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_600930526.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 # Found a chain break before 82 # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1563307717.pdb -s /var/tmp/to_scwrl_1563307717.seq -o /var/tmp/from_scwrl_1563307717.pdb > /var/tmp/scwrl_1563307717.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1563307717.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 # Found a chain break before 18 # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1163552714.pdb -s /var/tmp/to_scwrl_1163552714.seq -o /var/tmp/from_scwrl_1163552714.pdb > /var/tmp/scwrl_1163552714.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1163552714.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 # Found a chain break before 49 # copying to AlignedFragments data structure # naming current conformation Phyre-2_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_571072356.pdb -s /var/tmp/to_scwrl_571072356.seq -o /var/tmp/from_scwrl_571072356.pdb > /var/tmp/scwrl_571072356.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_571072356.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 T0353 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1631650612.pdb -s /var/tmp/to_scwrl_1631650612.seq -o /var/tmp/from_scwrl_1631650612.pdb > /var/tmp/scwrl_1631650612.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1631650612.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 T0353 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1245692272.pdb -s /var/tmp/to_scwrl_1245692272.seq -o /var/tmp/from_scwrl_1245692272.pdb > /var/tmp/scwrl_1245692272.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1245692272.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 T0353 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_185332095.pdb -s /var/tmp/to_scwrl_185332095.seq -o /var/tmp/from_scwrl_185332095.pdb > /var/tmp/scwrl_185332095.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_185332095.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 T0353 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_3488705.pdb -s /var/tmp/to_scwrl_3488705.seq -o /var/tmp/from_scwrl_3488705.pdb > /var/tmp/scwrl_3488705.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_3488705.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 T0353 can't currently be optimized by undertaker # naming current conformation Pmodeller6_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_57179699.pdb -s /var/tmp/to_scwrl_57179699.seq -o /var/tmp/from_scwrl_57179699.pdb > /var/tmp/scwrl_57179699.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_57179699.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 48 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_853978926.pdb -s /var/tmp/to_scwrl_853978926.seq -o /var/tmp/from_scwrl_853978926.pdb > /var/tmp/scwrl_853978926.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_853978926.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 22 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1965036040.pdb -s /var/tmp/to_scwrl_1965036040.seq -o /var/tmp/from_scwrl_1965036040.pdb > /var/tmp/scwrl_1965036040.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1965036040.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_993726545.pdb -s /var/tmp/to_scwrl_993726545.seq -o /var/tmp/from_scwrl_993726545.pdb > /var/tmp/scwrl_993726545.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_993726545.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 58 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1612006857.pdb -s /var/tmp/to_scwrl_1612006857.seq -o /var/tmp/from_scwrl_1612006857.pdb > /var/tmp/scwrl_1612006857.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1612006857.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 15 # copying to AlignedFragments data structure # naming current conformation RAPTOR-ACE_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1650607686.pdb -s /var/tmp/to_scwrl_1650607686.seq -o /var/tmp/from_scwrl_1650607686.pdb > /var/tmp/scwrl_1650607686.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1650607686.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 9 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_652201352.pdb -s /var/tmp/to_scwrl_652201352.seq -o /var/tmp/from_scwrl_652201352.pdb > /var/tmp/scwrl_652201352.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_652201352.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1479900993.pdb -s /var/tmp/to_scwrl_1479900993.seq -o /var/tmp/from_scwrl_1479900993.pdb > /var/tmp/scwrl_1479900993.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1479900993.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1885665632.pdb -s /var/tmp/to_scwrl_1885665632.seq -o /var/tmp/from_scwrl_1885665632.pdb > /var/tmp/scwrl_1885665632.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1885665632.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 59 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_322782807.pdb -s /var/tmp/to_scwrl_322782807.seq -o /var/tmp/from_scwrl_322782807.pdb > /var/tmp/scwrl_322782807.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_322782807.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 79 # copying to AlignedFragments data structure # naming current conformation RAPTORESS_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1137726732.pdb -s /var/tmp/to_scwrl_1137726732.seq -o /var/tmp/from_scwrl_1137726732.pdb > /var/tmp/scwrl_1137726732.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1137726732.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 48 # copying to AlignedFragments data structure # naming current conformation RAPTOR_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_925924649.pdb -s /var/tmp/to_scwrl_925924649.seq -o /var/tmp/from_scwrl_925924649.pdb > /var/tmp/scwrl_925924649.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_925924649.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1000009417.pdb -s /var/tmp/to_scwrl_1000009417.seq -o /var/tmp/from_scwrl_1000009417.pdb > /var/tmp/scwrl_1000009417.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1000009417.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 77 ; scwrl3 -i /var/tmp/to_scwrl_728375853.pdb -s /var/tmp/to_scwrl_728375853.seq -o /var/tmp/from_scwrl_728375853.pdb > /var/tmp/scwrl_728375853.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_728375853.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 77 ; scwrl3 -i /var/tmp/to_scwrl_996814755.pdb -s /var/tmp/to_scwrl_996814755.seq -o /var/tmp/from_scwrl_996814755.pdb > /var/tmp/scwrl_996814755.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_996814755.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 77 ; scwrl3 -i /var/tmp/to_scwrl_278396788.pdb -s /var/tmp/to_scwrl_278396788.seq -o /var/tmp/from_scwrl_278396788.pdb > /var/tmp/scwrl_278396788.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_278396788.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1196685170.pdb -s /var/tmp/to_scwrl_1196685170.seq -o /var/tmp/from_scwrl_1196685170.pdb > /var/tmp/scwrl_1196685170.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1196685170.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1988366473.pdb -s /var/tmp/to_scwrl_1988366473.seq -o /var/tmp/from_scwrl_1988366473.pdb > /var/tmp/scwrl_1988366473.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1988366473.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1398464293.pdb -s /var/tmp/to_scwrl_1398464293.seq -o /var/tmp/from_scwrl_1398464293.pdb > /var/tmp/scwrl_1398464293.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1398464293.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 77 ; scwrl3 -i /var/tmp/to_scwrl_1487273026.pdb -s /var/tmp/to_scwrl_1487273026.seq -o /var/tmp/from_scwrl_1487273026.pdb > /var/tmp/scwrl_1487273026.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1487273026.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 # naming current conformation ROBETTA_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2055955876.pdb -s /var/tmp/to_scwrl_2055955876.seq -o /var/tmp/from_scwrl_2055955876.pdb > /var/tmp/scwrl_2055955876.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2055955876.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_987501786.pdb -s /var/tmp/to_scwrl_987501786.seq -o /var/tmp/from_scwrl_987501786.pdb > /var/tmp/scwrl_987501786.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_987501786.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1488717691.pdb -s /var/tmp/to_scwrl_1488717691.seq -o /var/tmp/from_scwrl_1488717691.pdb > /var/tmp/scwrl_1488717691.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1488717691.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_509402756.pdb -s /var/tmp/to_scwrl_509402756.seq -o /var/tmp/from_scwrl_509402756.pdb > /var/tmp/scwrl_509402756.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_509402756.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_403325856.pdb -s /var/tmp/to_scwrl_403325856.seq -o /var/tmp/from_scwrl_403325856.pdb > /var/tmp/scwrl_403325856.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_403325856.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation ROKKY_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_504786759.pdb -s /var/tmp/to_scwrl_504786759.seq -o /var/tmp/from_scwrl_504786759.pdb > /var/tmp/scwrl_504786759.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_504786759.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 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1080475111.pdb -s /var/tmp/to_scwrl_1080475111.seq -o /var/tmp/from_scwrl_1080475111.pdb > /var/tmp/scwrl_1080475111.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1080475111.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2034976468.pdb -s /var/tmp/to_scwrl_2034976468.seq -o /var/tmp/from_scwrl_2034976468.pdb > /var/tmp/scwrl_2034976468.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2034976468.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1750479032.pdb -s /var/tmp/to_scwrl_1750479032.seq -o /var/tmp/from_scwrl_1750479032.pdb > /var/tmp/scwrl_1750479032.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1750479032.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1265807206.pdb -s /var/tmp/to_scwrl_1265807206.seq -o /var/tmp/from_scwrl_1265807206.pdb > /var/tmp/scwrl_1265807206.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1265807206.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM-T02_AL5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2038465173.pdb -s /var/tmp/to_scwrl_2038465173.seq -o /var/tmp/from_scwrl_2038465173.pdb > /var/tmp/scwrl_2038465173.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2038465173.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 75 # copying to AlignedFragments data structure # naming current conformation SAM_T06_server_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1807658731.pdb -s /var/tmp/to_scwrl_1807658731.seq -o /var/tmp/from_scwrl_1807658731.pdb > /var/tmp/scwrl_1807658731.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1807658731.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2119786132.pdb -s /var/tmp/to_scwrl_2119786132.seq -o /var/tmp/from_scwrl_2119786132.pdb > /var/tmp/scwrl_2119786132.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2119786132.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1856017566.pdb -s /var/tmp/to_scwrl_1856017566.seq -o /var/tmp/from_scwrl_1856017566.pdb > /var/tmp/scwrl_1856017566.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1856017566.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_653901629.pdb -s /var/tmp/to_scwrl_653901629.seq -o /var/tmp/from_scwrl_653901629.pdb > /var/tmp/scwrl_653901629.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_653901629.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 T0353 can't currently be optimized by undertaker # naming current conformation SAM_T06_server_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1584309342.pdb -s /var/tmp/to_scwrl_1584309342.seq -o /var/tmp/from_scwrl_1584309342.pdb > /var/tmp/scwrl_1584309342.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1584309342.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 62 # copying to AlignedFragments data structure # naming current conformation SP3_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1359141606.pdb -s /var/tmp/to_scwrl_1359141606.seq -o /var/tmp/from_scwrl_1359141606.pdb > /var/tmp/scwrl_1359141606.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1359141606.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 # Found a chain break before 55 # copying to AlignedFragments data structure # naming current conformation SP3_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1306102980.pdb -s /var/tmp/to_scwrl_1306102980.seq -o /var/tmp/from_scwrl_1306102980.pdb > /var/tmp/scwrl_1306102980.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1306102980.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 47 # copying to AlignedFragments data structure # naming current conformation SP3_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_916726690.pdb -s /var/tmp/to_scwrl_916726690.seq -o /var/tmp/from_scwrl_916726690.pdb > /var/tmp/scwrl_916726690.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_916726690.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 # naming current conformation SP3_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1097323591.pdb -s /var/tmp/to_scwrl_1097323591.seq -o /var/tmp/from_scwrl_1097323591.pdb > /var/tmp/scwrl_1097323591.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1097323591.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 22 # copying to AlignedFragments data structure # naming current conformation SP3_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1628885788.pdb -s /var/tmp/to_scwrl_1628885788.seq -o /var/tmp/from_scwrl_1628885788.pdb > /var/tmp/scwrl_1628885788.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1628885788.pdb # conformation set from SCWRL output # naming current conformation SP3_TS5-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS1.pdb.gz looking for model 1 # Found a chain break before 62 # copying to AlignedFragments data structure # naming current conformation SP4_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2054453422.pdb -s /var/tmp/to_scwrl_2054453422.seq -o /var/tmp/from_scwrl_2054453422.pdb > /var/tmp/scwrl_2054453422.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2054453422.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 # naming current conformation SP4_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2023248240.pdb -s /var/tmp/to_scwrl_2023248240.seq -o /var/tmp/from_scwrl_2023248240.pdb > /var/tmp/scwrl_2023248240.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2023248240.pdb # conformation set from SCWRL output # naming current conformation SP4_TS2-scwrl # ReadConformPDB reading from PDB file servers/SP4_TS3.pdb.gz looking for model 1 # Found a chain break before 56 # copying to AlignedFragments data structure # naming current conformation SP4_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_481411558.pdb -s /var/tmp/to_scwrl_481411558.seq -o /var/tmp/from_scwrl_481411558.pdb > /var/tmp/scwrl_481411558.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_481411558.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 # naming current conformation SP4_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_635345628.pdb -s /var/tmp/to_scwrl_635345628.seq -o /var/tmp/from_scwrl_635345628.pdb > /var/tmp/scwrl_635345628.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_635345628.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 75 # copying to AlignedFragments data structure # naming current conformation SP4_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_872579348.pdb -s /var/tmp/to_scwrl_872579348.seq -o /var/tmp/from_scwrl_872579348.pdb > /var/tmp/scwrl_872579348.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_872579348.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 50 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_759808346.pdb -s /var/tmp/to_scwrl_759808346.seq -o /var/tmp/from_scwrl_759808346.pdb > /var/tmp/scwrl_759808346.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_759808346.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 # naming current conformation SPARKS2_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1832030798.pdb -s /var/tmp/to_scwrl_1832030798.seq -o /var/tmp/from_scwrl_1832030798.pdb > /var/tmp/scwrl_1832030798.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1832030798.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 77 ; scwrl3 -i /var/tmp/to_scwrl_713462175.pdb -s /var/tmp/to_scwrl_713462175.seq -o /var/tmp/from_scwrl_713462175.pdb > /var/tmp/scwrl_713462175.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_713462175.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 53 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_10788992.pdb -s /var/tmp/to_scwrl_10788992.seq -o /var/tmp/from_scwrl_10788992.pdb > /var/tmp/scwrl_10788992.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_10788992.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 54 # copying to AlignedFragments data structure # naming current conformation SPARKS2_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1171820177.pdb -s /var/tmp/to_scwrl_1171820177.seq -o /var/tmp/from_scwrl_1171820177.pdb > /var/tmp/scwrl_1171820177.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1171820177.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_621934404.pdb -s /var/tmp/to_scwrl_621934404.seq -o /var/tmp/from_scwrl_621934404.pdb > /var/tmp/scwrl_621934404.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_621934404.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_998290778.pdb -s /var/tmp/to_scwrl_998290778.seq -o /var/tmp/from_scwrl_998290778.pdb > /var/tmp/scwrl_998290778.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_998290778.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_513054223.pdb -s /var/tmp/to_scwrl_513054223.seq -o /var/tmp/from_scwrl_513054223.pdb > /var/tmp/scwrl_513054223.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_513054223.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation UNI-EID_bnmx_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1131337159.pdb -s /var/tmp/to_scwrl_1131337159.seq -o /var/tmp/from_scwrl_1131337159.pdb > /var/tmp/scwrl_1131337159.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1131337159.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_bnmx_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1401616634.pdb -s /var/tmp/to_scwrl_1401616634.seq -o /var/tmp/from_scwrl_1401616634.pdb > /var/tmp/scwrl_1401616634.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1401616634.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: atoms too close: (T0353)R56.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)F57.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_expm_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1017840982.pdb -s /var/tmp/to_scwrl_1017840982.seq -o /var/tmp/from_scwrl_1017840982.pdb > /var/tmp/scwrl_1017840982.log Error: Couldn't open file /var/tmp/from_scwrl_1017840982.pdb or /var/tmp/from_scwrl_1017840982.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1017840982_b.pdb or decoys//var/tmp/from_scwrl_1017840982_b.pdb.gz for input Trying /var/tmp/from_scwrl_1017840982_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_1017840982_b.pdb or /var/tmp/from_scwrl_1017840982_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_1017840982_a.pdb or decoys//var/tmp/from_scwrl_1017840982_a.pdb.gz for input Trying /var/tmp/from_scwrl_1017840982_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_1017840982_a.pdb or /var/tmp/from_scwrl_1017840982_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_1017840982.pdb or /var/tmp/from_scwrl_1017840982_b.pdb or /var/tmp/from_scwrl_1017840982_a.pdb Error: no new SCWRL conformation added # naming current conformation UNI-EID_expm_TS1-scwrl # ReadConformPDB reading from PDB file servers/UNI-EID_sfst_AL1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_64328624.pdb -s /var/tmp/to_scwrl_64328624.seq -o /var/tmp/from_scwrl_64328624.pdb > /var/tmp/scwrl_64328624.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_64328624.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1289109455.pdb -s /var/tmp/to_scwrl_1289109455.seq -o /var/tmp/from_scwrl_1289109455.pdb > /var/tmp/scwrl_1289109455.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1289109455.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_620836367.pdb -s /var/tmp/to_scwrl_620836367.seq -o /var/tmp/from_scwrl_620836367.pdb > /var/tmp/scwrl_620836367.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_620836367.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1330135830.pdb -s /var/tmp/to_scwrl_1330135830.seq -o /var/tmp/from_scwrl_1330135830.pdb > /var/tmp/scwrl_1330135830.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1330135830.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 T0353 can't currently be optimized by undertaker # naming current conformation UNI-EID_sfst_AL5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1180090982.pdb -s /var/tmp/to_scwrl_1180090982.seq -o /var/tmp/from_scwrl_1180090982.pdb > /var/tmp/scwrl_1180090982.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1180090982.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 79 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_281011451.pdb -s /var/tmp/to_scwrl_281011451.seq -o /var/tmp/from_scwrl_281011451.pdb > /var/tmp/scwrl_281011451.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_281011451.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 84 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1302438316.pdb -s /var/tmp/to_scwrl_1302438316.seq -o /var/tmp/from_scwrl_1302438316.pdb > /var/tmp/scwrl_1302438316.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1302438316.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 78 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_888624902.pdb -s /var/tmp/to_scwrl_888624902.seq -o /var/tmp/from_scwrl_888624902.pdb > /var/tmp/scwrl_888624902.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_888624902.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 76 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_934913080.pdb -s /var/tmp/to_scwrl_934913080.seq -o /var/tmp/from_scwrl_934913080.pdb > /var/tmp/scwrl_934913080.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_934913080.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 83 # copying to AlignedFragments data structure # naming current conformation Zhang-Server_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_739264012.pdb -s /var/tmp/to_scwrl_739264012.seq -o /var/tmp/from_scwrl_739264012.pdb > /var/tmp/scwrl_739264012.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_739264012.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 83 # copying to AlignedFragments data structure # naming current conformation beautshot_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_100282861.pdb -s /var/tmp/to_scwrl_100282861.seq -o /var/tmp/from_scwrl_100282861.pdb > /var/tmp/scwrl_100282861.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_100282861.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 T0353 can't currently be optimized by undertaker # naming current conformation beautshotbase_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_93532414.pdb -s /var/tmp/to_scwrl_93532414.seq -o /var/tmp/from_scwrl_93532414.pdb > /var/tmp/scwrl_93532414.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_93532414.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation forecast-s_AL1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1655990701.pdb -s /var/tmp/to_scwrl_1655990701.seq -o /var/tmp/from_scwrl_1655990701.pdb > /var/tmp/scwrl_1655990701.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1655990701.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation forecast-s_AL2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1197606452.pdb -s /var/tmp/to_scwrl_1197606452.seq -o /var/tmp/from_scwrl_1197606452.pdb > /var/tmp/scwrl_1197606452.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1197606452.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 T0353 can't currently be optimized by undertaker # naming current conformation forecast-s_AL3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1722418202.pdb -s /var/tmp/to_scwrl_1722418202.seq -o /var/tmp/from_scwrl_1722418202.pdb > /var/tmp/scwrl_1722418202.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1722418202.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 T0353 can't currently be optimized by undertaker # naming current conformation forecast-s_AL4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1562960477.pdb -s /var/tmp/to_scwrl_1562960477.seq -o /var/tmp/from_scwrl_1562960477.pdb > /var/tmp/scwrl_1562960477.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1562960477.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation forecast-s_AL5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1073371046.pdb -s /var/tmp/to_scwrl_1073371046.seq -o /var/tmp/from_scwrl_1073371046.pdb > /var/tmp/scwrl_1073371046.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1073371046.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 77 ; scwrl3 -i /var/tmp/to_scwrl_56346113.pdb -s /var/tmp/to_scwrl_56346113.seq -o /var/tmp/from_scwrl_56346113.pdb > /var/tmp/scwrl_56346113.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_56346113.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 52 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_50822458.pdb -s /var/tmp/to_scwrl_50822458.seq -o /var/tmp/from_scwrl_50822458.pdb > /var/tmp/scwrl_50822458.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_50822458.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 21 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1945950394.pdb -s /var/tmp/to_scwrl_1945950394.seq -o /var/tmp/from_scwrl_1945950394.pdb > /var/tmp/scwrl_1945950394.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1945950394.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 61 # copying to AlignedFragments data structure # naming current conformation karypis.srv.2_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_816154459.pdb -s /var/tmp/to_scwrl_816154459.seq -o /var/tmp/from_scwrl_816154459.pdb > /var/tmp/scwrl_816154459.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_816154459.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 # naming current conformation karypis.srv.2_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1882853257.pdb -s /var/tmp/to_scwrl_1882853257.seq -o /var/tmp/from_scwrl_1882853257.pdb > /var/tmp/scwrl_1882853257.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1882853257.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 81 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_511928922.pdb -s /var/tmp/to_scwrl_511928922.seq -o /var/tmp/from_scwrl_511928922.pdb > /var/tmp/scwrl_511928922.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_511928922.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS1-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv.4_TS2.pdb.gz looking for model 1 WARNING: atoms too close: (T0353)M81.O and (T0353)E82.N only 0.000 apart, marking (T0353)E82.N as missing # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_826943451.pdb -s /var/tmp/to_scwrl_826943451.seq -o /var/tmp/from_scwrl_826943451.pdb > /var/tmp/scwrl_826943451.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_826943451.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 82 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_907189788.pdb -s /var/tmp/to_scwrl_907189788.seq -o /var/tmp/from_scwrl_907189788.pdb > /var/tmp/scwrl_907189788.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_907189788.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 82 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1133863325.pdb -s /var/tmp/to_scwrl_1133863325.seq -o /var/tmp/from_scwrl_1133863325.pdb > /var/tmp/scwrl_1133863325.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1133863325.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 82 # copying to AlignedFragments data structure # naming current conformation karypis.srv.4_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1825234229.pdb -s /var/tmp/to_scwrl_1825234229.seq -o /var/tmp/from_scwrl_1825234229.pdb > /var/tmp/scwrl_1825234229.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1825234229.pdb # conformation set from SCWRL output # naming current conformation karypis.srv.4_TS5-scwrl # ReadConformPDB reading from PDB file servers/karypis.srv_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1420244010.pdb -s /var/tmp/to_scwrl_1420244010.seq -o /var/tmp/from_scwrl_1420244010.pdb > /var/tmp/scwrl_1420244010.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1420244010.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 T0353 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_117716839.pdb -s /var/tmp/to_scwrl_117716839.seq -o /var/tmp/from_scwrl_117716839.pdb > /var/tmp/scwrl_117716839.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_117716839.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 T0353 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1079367216.pdb -s /var/tmp/to_scwrl_1079367216.seq -o /var/tmp/from_scwrl_1079367216.pdb > /var/tmp/scwrl_1079367216.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1079367216.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 T0353 can't currently be optimized by undertaker # naming current conformation karypis.srv_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_290601346.pdb -s /var/tmp/to_scwrl_290601346.seq -o /var/tmp/from_scwrl_290601346.pdb > /var/tmp/scwrl_290601346.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_290601346.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 # Found a chain break before 61 # copying to AlignedFragments data structure # naming current conformation karypis.srv_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_182045463.pdb -s /var/tmp/to_scwrl_182045463.seq -o /var/tmp/from_scwrl_182045463.pdb > /var/tmp/scwrl_182045463.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_182045463.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 # naming current conformation keasar-server_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_220993025.pdb -s /var/tmp/to_scwrl_220993025.seq -o /var/tmp/from_scwrl_220993025.pdb > /var/tmp/scwrl_220993025.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_220993025.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 # naming current conformation keasar-server_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_911437713.pdb -s /var/tmp/to_scwrl_911437713.seq -o /var/tmp/from_scwrl_911437713.pdb > /var/tmp/scwrl_911437713.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_911437713.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 # naming current conformation keasar-server_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1512181294.pdb -s /var/tmp/to_scwrl_1512181294.seq -o /var/tmp/from_scwrl_1512181294.pdb > /var/tmp/scwrl_1512181294.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1512181294.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 # naming current conformation keasar-server_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1401084007.pdb -s /var/tmp/to_scwrl_1401084007.seq -o /var/tmp/from_scwrl_1401084007.pdb > /var/tmp/scwrl_1401084007.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1401084007.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 # naming current conformation keasar-server_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1192449164.pdb -s /var/tmp/to_scwrl_1192449164.seq -o /var/tmp/from_scwrl_1192449164.pdb > /var/tmp/scwrl_1192449164.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1192449164.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 T0353 can't currently be optimized by undertaker # naming current conformation mGen-3D_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_667135964.pdb -s /var/tmp/to_scwrl_667135964.seq -o /var/tmp/from_scwrl_667135964.pdb > /var/tmp/scwrl_667135964.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_667135964.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 T0353 can't currently be optimized by undertaker # naming current conformation nFOLD_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_142225263.pdb -s /var/tmp/to_scwrl_142225263.seq -o /var/tmp/from_scwrl_142225263.pdb > /var/tmp/scwrl_142225263.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_142225263.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 T0353 can't currently be optimized by undertaker # naming current conformation nFOLD_TS2 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_2127362244.pdb -s /var/tmp/to_scwrl_2127362244.seq -o /var/tmp/from_scwrl_2127362244.pdb > /var/tmp/scwrl_2127362244.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2127362244.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 T0353 can't currently be optimized by undertaker # copying to AlignedFragments data structure # naming current conformation nFOLD_TS3 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1406399975.pdb -s /var/tmp/to_scwrl_1406399975.seq -o /var/tmp/from_scwrl_1406399975.pdb > /var/tmp/scwrl_1406399975.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1406399975.pdb # conformation set from SCWRL output # naming current conformation nFOLD_TS3-scwrl # ReadConformPDB reading from PDB file servers/nFOLD_TS4.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation nFOLD_TS4 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_242508124.pdb -s /var/tmp/to_scwrl_242508124.seq -o /var/tmp/from_scwrl_242508124.pdb > /var/tmp/scwrl_242508124.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_242508124.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 T0353 can't currently be optimized by undertaker # naming current conformation nFOLD_TS5 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_73411011.pdb -s /var/tmp/to_scwrl_73411011.seq -o /var/tmp/from_scwrl_73411011.pdb > /var/tmp/scwrl_73411011.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_73411011.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: atoms too close: (T0353)H16.N and (T0353)V17.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)V17.CA only 0.000 apart, marking (T0353)V17.CA as missing WARNING: atoms too close: (T0353)H16.O and (T0353)V17.O only 0.000 apart, marking (T0353)V17.O as missing WARNING: atoms too close: (T0353)H16.C and (T0353)V17.C only 0.000 apart, marking (T0353)V17.C as missing WARNING: atoms too close: (T0353)V17.N and (T0353)M18.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)M18.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)M18.CA only 0.000 apart, marking (T0353)M18.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)M18.CA only 0.000 apart, marking (T0353)M18.CA as missing WARNING: atoms too close: (T0353)V17.O and (T0353)M18.O only 0.000 apart, marking (T0353)M18.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)M18.O only 0.000 apart, marking (T0353)M18.O as missing WARNING: atoms too close: (T0353)V17.C and (T0353)M18.C only 0.000 apart, marking (T0353)M18.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)M18.C only 0.000 apart, marking (T0353)M18.C as missing WARNING: atoms too close: (T0353)M18.N and (T0353)V22.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)V22.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)V22.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)V22.CA only 0.000 apart, marking (T0353)V22.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)V22.CA only 0.000 apart, marking (T0353)V22.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)V22.CA only 0.000 apart, marking (T0353)V22.CA as missing WARNING: atoms too close: (T0353)M18.O and (T0353)V22.O only 0.000 apart, marking (T0353)V22.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)V22.O only 0.000 apart, marking (T0353)V22.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)V22.O only 0.000 apart, marking (T0353)V22.O as missing WARNING: atoms too close: (T0353)M18.C and (T0353)V22.C only 0.000 apart, marking (T0353)V22.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)V22.C only 0.000 apart, marking (T0353)V22.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)V22.C only 0.000 apart, marking (T0353)V22.C as missing WARNING: atoms too close: (T0353)V22.N and (T0353)G44.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)G44.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)G44.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)G44.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)G44.CA only 0.000 apart, marking (T0353)G44.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)G44.CA only 0.000 apart, marking (T0353)G44.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)G44.CA only 0.000 apart, marking (T0353)G44.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)G44.CA only 0.000 apart, marking (T0353)G44.CA as missing WARNING: atoms too close: (T0353)V22.O and (T0353)G44.O only 0.000 apart, marking (T0353)G44.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)G44.O only 0.000 apart, marking (T0353)G44.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)G44.O only 0.000 apart, marking (T0353)G44.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)G44.O only 0.000 apart, marking (T0353)G44.O as missing WARNING: atoms too close: (T0353)V22.C and (T0353)G44.C only 0.000 apart, marking (T0353)G44.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)G44.C only 0.000 apart, marking (T0353)G44.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)G44.C only 0.000 apart, marking (T0353)G44.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)G44.C only 0.000 apart, marking (T0353)G44.C as missing WARNING: atoms too close: (T0353)G44.N and (T0353)C58.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.N and (T0353)C58.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)C58.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)C58.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)C58.N only 0.000 apart, marking (T0353)C58.N as missing WARNING: atoms too close: (T0353)G44.CA and (T0353)C58.CA only 0.000 apart, marking (T0353)C58.CA as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)C58.CA only 0.000 apart, marking (T0353)C58.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)C58.CA only 0.000 apart, marking (T0353)C58.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)C58.CA only 0.000 apart, marking (T0353)C58.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)C58.CA only 0.000 apart, marking (T0353)C58.CA as missing WARNING: atoms too close: (T0353)G44.O and (T0353)C58.O only 0.000 apart, marking (T0353)C58.O as missing WARNING: atoms too close: (T0353)V22.O and (T0353)C58.O only 0.000 apart, marking (T0353)C58.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)C58.O only 0.000 apart, marking (T0353)C58.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)C58.O only 0.000 apart, marking (T0353)C58.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)C58.O only 0.000 apart, marking (T0353)C58.O as missing WARNING: atoms too close: (T0353)G44.C and (T0353)C58.C only 0.000 apart, marking (T0353)C58.C as missing WARNING: atoms too close: (T0353)V22.C and (T0353)C58.C only 0.000 apart, marking (T0353)C58.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)C58.C only 0.000 apart, marking (T0353)C58.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)C58.C only 0.000 apart, marking (T0353)C58.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)C58.C only 0.000 apart, marking (T0353)C58.C as missing WARNING: atoms too close: (T0353)C58.N and (T0353)H59.N only 0.000 apart, marking (T0353)C58.N as missing WARNING: atoms too close: (T0353)G44.N and (T0353)H59.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.N and (T0353)H59.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)H59.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)H59.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)H59.N only 0.000 apart, marking (T0353)H59.N as missing WARNING: atoms too close: (T0353)C58.CA and (T0353)H59.CA only 0.000 apart, marking (T0353)H59.CA as missing WARNING: atoms too close: (T0353)G44.CA and (T0353)H59.CA only 0.000 apart, marking (T0353)H59.CA as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)H59.CA only 0.000 apart, marking (T0353)H59.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)H59.CA only 0.000 apart, marking (T0353)H59.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)H59.CA only 0.000 apart, marking (T0353)H59.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)H59.CA only 0.000 apart, marking (T0353)H59.CA as missing WARNING: atoms too close: (T0353)C58.O and (T0353)H59.O only 0.000 apart, marking (T0353)H59.O as missing WARNING: atoms too close: (T0353)G44.O and (T0353)H59.O only 0.000 apart, marking (T0353)H59.O as missing WARNING: atoms too close: (T0353)V22.O and (T0353)H59.O only 0.000 apart, marking (T0353)H59.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)H59.O only 0.000 apart, marking (T0353)H59.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)H59.O only 0.000 apart, marking (T0353)H59.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)H59.O only 0.000 apart, marking (T0353)H59.O as missing WARNING: atoms too close: (T0353)C58.C and (T0353)H59.C only 0.000 apart, marking (T0353)H59.C as missing WARNING: atoms too close: (T0353)G44.C and (T0353)H59.C only 0.000 apart, marking (T0353)H59.C as missing WARNING: atoms too close: (T0353)V22.C and (T0353)H59.C only 0.000 apart, marking (T0353)H59.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)H59.C only 0.000 apart, marking (T0353)H59.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)H59.C only 0.000 apart, marking (T0353)H59.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)H59.C only 0.000 apart, marking (T0353)H59.C as missing WARNING: atoms too close: (T0353)H59.N and (T0353)S60.N only 0.000 apart, marking (T0353)H59.N as missing WARNING: atoms too close: (T0353)C58.N and (T0353)S60.N only 0.000 apart, marking (T0353)C58.N as missing WARNING: atoms too close: (T0353)G44.N and (T0353)S60.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.N and (T0353)S60.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)S60.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)S60.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)S60.N only 0.000 apart, marking (T0353)S60.N as missing WARNING: atoms too close: (T0353)H59.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)C58.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)G44.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)S60.CA only 0.000 apart, marking (T0353)S60.CA as missing WARNING: atoms too close: (T0353)H59.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)C58.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)G44.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)V22.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)S60.O only 0.000 apart, marking (T0353)S60.O as missing WARNING: atoms too close: (T0353)H59.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)C58.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)G44.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)V22.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)S60.C only 0.000 apart, marking (T0353)S60.C as missing WARNING: atoms too close: (T0353)S60.N and (T0353)Q61.N only 0.000 apart, marking (T0353)S60.N as missing WARNING: atoms too close: (T0353)H59.N and (T0353)Q61.N only 0.000 apart, marking (T0353)H59.N as missing WARNING: atoms too close: (T0353)C58.N and (T0353)Q61.N only 0.000 apart, marking (T0353)C58.N as missing WARNING: atoms too close: (T0353)G44.N and (T0353)Q61.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.N and (T0353)Q61.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)Q61.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)Q61.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)Q61.N only 0.000 apart, marking (T0353)Q61.N as missing WARNING: atoms too close: (T0353)S60.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)H59.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)C58.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)G44.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)Q61.CA only 0.000 apart, marking (T0353)Q61.CA as missing WARNING: atoms too close: (T0353)S60.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)H59.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)C58.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)G44.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)V22.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)Q61.O only 0.000 apart, marking (T0353)Q61.O as missing WARNING: atoms too close: (T0353)S60.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)H59.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)C58.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)G44.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)V22.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)Q61.C only 0.000 apart, marking (T0353)Q61.C as missing WARNING: atoms too close: (T0353)Q61.N and (T0353)K62.N only 0.000 apart, marking (T0353)Q61.N as missing WARNING: atoms too close: (T0353)S60.N and (T0353)K62.N only 0.000 apart, marking (T0353)S60.N as missing WARNING: atoms too close: (T0353)H59.N and (T0353)K62.N only 0.000 apart, marking (T0353)H59.N as missing WARNING: atoms too close: (T0353)C58.N and (T0353)K62.N only 0.000 apart, marking (T0353)C58.N as missing WARNING: atoms too close: (T0353)G44.N and (T0353)K62.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.N and (T0353)K62.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)K62.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)K62.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)K62.N only 0.000 apart, marking (T0353)K62.N as missing WARNING: atoms too close: (T0353)Q61.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)S60.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)H59.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)C58.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)G44.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)K62.CA only 0.000 apart, marking (T0353)K62.CA as missing WARNING: atoms too close: (T0353)Q61.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)S60.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)H59.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)C58.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)G44.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)V22.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)K62.O only 0.000 apart, marking (T0353)K62.O as missing WARNING: atoms too close: (T0353)Q61.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)S60.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)H59.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)C58.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)G44.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)V22.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)K62.C only 0.000 apart, marking (T0353)K62.C as missing WARNING: atoms too close: (T0353)K62.N and (T0353)A63.N only 0.000 apart, marking (T0353)K62.N as missing WARNING: atoms too close: (T0353)Q61.N and (T0353)A63.N only 0.000 apart, marking (T0353)Q61.N as missing WARNING: atoms too close: (T0353)S60.N and (T0353)A63.N only 0.000 apart, marking (T0353)S60.N as missing WARNING: atoms too close: (T0353)H59.N and (T0353)A63.N only 0.000 apart, marking (T0353)H59.N as missing WARNING: atoms too close: (T0353)C58.N and (T0353)A63.N only 0.000 apart, marking (T0353)C58.N as missing WARNING: atoms too close: (T0353)G44.N and (T0353)A63.N only 0.000 apart, marking (T0353)G44.N as missing WARNING: atoms too close: (T0353)V22.N and (T0353)A63.N only 0.000 apart, marking (T0353)V22.N as missing WARNING: atoms too close: (T0353)M18.N and (T0353)A63.N only 0.000 apart, marking (T0353)M18.N as missing WARNING: atoms too close: (T0353)V17.N and (T0353)A63.N only 0.000 apart, marking (T0353)V17.N as missing WARNING: atoms too close: (T0353)H16.N and (T0353)A63.N only 0.000 apart, marking (T0353)A63.N as missing WARNING: atoms too close: (T0353)K62.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)Q61.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)S60.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)H59.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)C58.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)G44.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)V22.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)M18.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)V17.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)H16.CA and (T0353)A63.CA only 0.000 apart, marking (T0353)A63.CA as missing WARNING: atoms too close: (T0353)K62.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)Q61.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)S60.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)H59.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)C58.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)G44.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)V22.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)M18.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)V17.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)H16.O and (T0353)A63.O only 0.000 apart, marking (T0353)A63.O as missing WARNING: atoms too close: (T0353)K62.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)Q61.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)S60.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)H59.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)C58.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)G44.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)V22.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)M18.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)V17.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing WARNING: atoms too close: (T0353)H16.C and (T0353)A63.C only 0.000 apart, marking (T0353)A63.C as missing # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation panther2_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_914907031.pdb -s /var/tmp/to_scwrl_914907031.seq -o /var/tmp/from_scwrl_914907031.pdb > /var/tmp/scwrl_914907031.log Error: Couldn't open file /var/tmp/from_scwrl_914907031.pdb or /var/tmp/from_scwrl_914907031.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_914907031_b.pdb or decoys//var/tmp/from_scwrl_914907031_b.pdb.gz for input Trying /var/tmp/from_scwrl_914907031_b.pdb Error: Couldn't open file /var/tmp/from_scwrl_914907031_b.pdb or /var/tmp/from_scwrl_914907031_b.pdb.gz for input Warning: Couldn't open file decoys//var/tmp/from_scwrl_914907031_a.pdb or decoys//var/tmp/from_scwrl_914907031_a.pdb.gz for input Trying /var/tmp/from_scwrl_914907031_a.pdb Error: Couldn't open file /var/tmp/from_scwrl_914907031_a.pdb or /var/tmp/from_scwrl_914907031_a.pdb.gz for input Error: can't open any of /var/tmp/from_scwrl_914907031.pdb or /var/tmp/from_scwrl_914907031_b.pdb or /var/tmp/from_scwrl_914907031_a.pdb Error: no new SCWRL conformation added # naming current conformation panther2_TS1-scwrl # ReadConformPDB reading from PDB file servers/panther3_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation panther3_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1440114577.pdb -s /var/tmp/to_scwrl_1440114577.seq -o /var/tmp/from_scwrl_1440114577.pdb > /var/tmp/scwrl_1440114577.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1440114577.pdb # conformation set from SCWRL output # naming current conformation panther3_TS1-scwrl # ReadConformPDB reading from PDB file servers/shub_TS1.pdb.gz looking for model 1 # WARNING: incomplete conformation T0353 can't currently be optimized by undertaker # naming current conformation shub_TS1 # request to SCWRL produces command: ulimit -t 77 ; scwrl3 -i /var/tmp/to_scwrl_1795829213.pdb -s /var/tmp/to_scwrl_1795829213.seq -o /var/tmp/from_scwrl_1795829213.pdb > /var/tmp/scwrl_1795829213.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1795829213.pdb # conformation set from SCWRL output # naming current conformation shub_TS1-scwrl # command:CPU_time= 38.938 sec, elapsed time= 460.789 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 116.602 real_cost = 230.282 shub_TS1 costs 116.610 real_cost = 230.871 panther3_TS1-scwrl costs 94.140 real_cost = 309.562 panther3_TS1 costs 94.164 real_cost = 295.403 panther2_TS1-scwrl costs 126.961 real_cost = 268.954 nFOLD_TS5-scwrl costs 75.168 real_cost = 227.665 nFOLD_TS5 costs 75.098 real_cost = 246.883 nFOLD_TS4-scwrl costs 91.464 real_cost = 243.958 nFOLD_TS4 costs 91.469 real_cost = 260.254 nFOLD_TS3-scwrl costs 102.821 real_cost = 236.564 nFOLD_TS3 costs 102.821 real_cost = 232.844 nFOLD_TS2-scwrl costs 90.472 real_cost = 244.600 nFOLD_TS2 costs 90.476 real_cost = 288.369 nFOLD_TS1-scwrl costs 115.475 real_cost = 259.971 nFOLD_TS1 costs 115.544 real_cost = 293.566 mGen-3D_TS1-scwrl costs 83.122 real_cost = 201.192 mGen-3D_TS1 costs 83.125 real_cost = 238.765 keasar-server_TS5-scwrl costs 92.147 real_cost = 251.661 keasar-server_TS5 costs 92.147 real_cost = 249.592 keasar-server_TS4-scwrl costs 119.790 real_cost = 283.786 keasar-server_TS4 costs 119.790 real_cost = 286.795 keasar-server_TS3-scwrl costs 71.188 real_cost = 239.381 keasar-server_TS3 costs 71.188 real_cost = 243.443 keasar-server_TS2-scwrl costs 128.457 real_cost = 283.388 keasar-server_TS2 costs 128.457 real_cost = 285.833 keasar-server_TS1-scwrl costs 127.332 real_cost = 293.700 keasar-server_TS1 costs 127.332 real_cost = 298.875 karypis.srv_TS5-scwrl costs 82.414 real_cost = 120.988 karypis.srv_TS5 costs 82.414 real_cost = 120.988 karypis.srv_TS4-scwrl costs 107.854 real_cost = 227.901 karypis.srv_TS4 costs 107.863 real_cost = 226.150 karypis.srv_TS3-scwrl costs 130.925 real_cost = 286.634 karypis.srv_TS3 costs 130.937 real_cost = 286.048 karypis.srv_TS2-scwrl costs 67.985 real_cost = 187.058 karypis.srv_TS2 costs 67.794 real_cost = 182.758 karypis.srv_TS1-scwrl costs 83.679 real_cost = 170.380 karypis.srv_TS1 costs 83.691 real_cost = 170.181 karypis.srv.4_TS5-scwrl costs 127.288 real_cost = 251.789 karypis.srv.4_TS5 costs 127.288 real_cost = 251.815 karypis.srv.4_TS4-scwrl costs 145.931 real_cost = 289.600 karypis.srv.4_TS4 costs 145.931 real_cost = 289.793 karypis.srv.4_TS3-scwrl costs 119.278 real_cost = 250.525 karypis.srv.4_TS3 costs 119.278 real_cost = 250.525 karypis.srv.4_TS2-scwrl costs 126.918 real_cost = 244.424 karypis.srv.4_TS2 costs 126.918 real_cost = 243.685 karypis.srv.4_TS1-scwrl costs 123.924 real_cost = 261.649 karypis.srv.4_TS1 costs 123.924 real_cost = 261.649 karypis.srv.2_TS5-scwrl costs 103.106 real_cost = 241.028 karypis.srv.2_TS5 costs 103.106 real_cost = 241.108 karypis.srv.2_TS4-scwrl costs 101.929 real_cost = 236.523 karypis.srv.2_TS4 costs 101.929 real_cost = 236.523 karypis.srv.2_TS3-scwrl costs 81.737 real_cost = 175.192 karypis.srv.2_TS3 costs 81.737 real_cost = 175.226 karypis.srv.2_TS2-scwrl costs 92.313 real_cost = 221.090 karypis.srv.2_TS2 costs 92.313 real_cost = 221.094 karypis.srv.2_TS1-scwrl costs 67.899 real_cost = 154.717 karypis.srv.2_TS1 costs 67.899 real_cost = 154.717 forecast-s_AL5-scwrl costs 121.783 real_cost = 316.715 forecast-s_AL5 costs 121.783 real_cost = 315.998 forecast-s_AL4-scwrl costs 154.118 real_cost = 331.405 forecast-s_AL4 costs 154.162 real_cost = 389.700 forecast-s_AL3-scwrl costs 111.458 real_cost = 232.890 forecast-s_AL3 costs 111.463 real_cost = 276.340 forecast-s_AL2-scwrl costs 161.379 real_cost = 415.291 forecast-s_AL2 costs 161.379 real_cost = 415.291 forecast-s_AL1-scwrl costs 132.545 real_cost = 368.592 forecast-s_AL1 costs 132.545 real_cost = 367.379 beautshotbase_TS1-scwrl costs 109.746 real_cost = 235.310 beautshotbase_TS1 costs 109.754 real_cost = 244.364 beautshot_TS1-scwrl costs 116.582 real_cost = 229.753 beautshot_TS1 costs 116.582 real_cost = 237.670 Zhang-Server_TS5-scwrl costs 87.842 real_cost = 73.749 Zhang-Server_TS5 costs 87.842 real_cost = 74.580 Zhang-Server_TS4-scwrl costs 60.485 real_cost = 83.741 Zhang-Server_TS4 costs 60.485 real_cost = 83.741 Zhang-Server_TS3-scwrl costs 69.763 real_cost = 97.842 Zhang-Server_TS3 costs 69.763 real_cost = 97.841 Zhang-Server_TS2-scwrl costs 88.591 real_cost = 47.766 Zhang-Server_TS2 costs 88.591 real_cost = 47.766 Zhang-Server_TS1-scwrl costs 86.055 real_cost = 65.141 Zhang-Server_TS1 costs 86.055 real_cost = 66.770 UNI-EID_sfst_AL5-scwrl costs 96.359 real_cost = 260.926 UNI-EID_sfst_AL5 costs 96.126 real_cost = 267.125 UNI-EID_sfst_AL4-scwrl costs 90.316 real_cost = 228.882 UNI-EID_sfst_AL4 costs 90.231 real_cost = 271.840 UNI-EID_sfst_AL3-scwrl costs 96.245 real_cost = 222.358 UNI-EID_sfst_AL3 costs 96.264 real_cost = 250.751 UNI-EID_sfst_AL2-scwrl costs 89.156 real_cost = 218.128 UNI-EID_sfst_AL2 costs 89.071 real_cost = 254.718 UNI-EID_sfst_AL1-scwrl costs 92.018 real_cost = 212.760 UNI-EID_sfst_AL1 costs 91.939 real_cost = 236.486 UNI-EID_expm_TS1-scwrl costs 115.307 real_cost = 220.656 UNI-EID_bnmx_TS5-scwrl costs 95.327 real_cost = 257.631 UNI-EID_bnmx_TS5 costs 95.218 real_cost = 298.545 UNI-EID_bnmx_TS4-scwrl costs 128.179 real_cost = 227.312 UNI-EID_bnmx_TS4 costs 128.179 real_cost = 284.766 UNI-EID_bnmx_TS3-scwrl costs 78.782 real_cost = 199.561 UNI-EID_bnmx_TS3 costs 78.735 real_cost = 241.101 UNI-EID_bnmx_TS2-scwrl costs 95.723 real_cost = 191.826 UNI-EID_bnmx_TS2 costs 95.649 real_cost = 247.261 UNI-EID_bnmx_TS1-scwrl costs 95.545 real_cost = 231.036 UNI-EID_bnmx_TS1 costs 95.528 real_cost = 274.270 SPARKS2_TS5-scwrl costs 83.379 real_cost = 217.220 SPARKS2_TS5 costs 83.379 real_cost = 219.562 SPARKS2_TS4-scwrl costs 72.720 real_cost = 211.409 SPARKS2_TS4 costs 72.720 real_cost = 217.675 SPARKS2_TS3-scwrl costs 87.241 real_cost = 177.872 SPARKS2_TS3 costs 87.241 real_cost = 187.859 SPARKS2_TS2-scwrl costs 75.909 real_cost = 162.385 SPARKS2_TS2 costs 75.909 real_cost = 167.058 SPARKS2_TS1-scwrl costs 75.242 real_cost = 168.557 SPARKS2_TS1 costs 75.242 real_cost = 171.517 SP4_TS5-scwrl costs 60.260 real_cost = 154.859 SP4_TS5 costs 60.260 real_cost = 153.802 SP4_TS4-scwrl costs 60.230 real_cost = 145.506 SP4_TS4 costs 60.230 real_cost = 157.456 SP4_TS3-scwrl costs 65.805 real_cost = 156.694 SP4_TS3 costs 65.805 real_cost = 158.079 SP4_TS2-scwrl costs 78.273 real_cost = 191.884 SP4_TS2 costs 78.273 real_cost = 196.650 SP4_TS1-scwrl costs 76.567 real_cost = 195.430 SP4_TS1 costs 76.567 real_cost = 198.027 SP3_TS5-scwrl costs 63.473 real_cost = 161.804 SP3_TS5 costs 63.473 real_cost = 167.524 SP3_TS4-scwrl costs 77.139 real_cost = 172.174 SP3_TS4 costs 77.139 real_cost = 177.232 SP3_TS3-scwrl costs 93.375 real_cost = 190.600 SP3_TS3 costs 93.375 real_cost = 199.457 SP3_TS2-scwrl costs 53.662 real_cost = 209.251 SP3_TS2 costs 53.662 real_cost = 215.067 SP3_TS1-scwrl costs 76.567 real_cost = 195.430 SP3_TS1 costs 76.567 real_cost = 198.027 SAM_T06_server_TS5-scwrl costs 84.279 real_cost = 197.936 SAM_T06_server_TS5 costs 84.207 real_cost = 179.017 SAM_T06_server_TS4-scwrl costs 88.854 real_cost = 236.574 SAM_T06_server_TS4 costs 88.891 real_cost = 224.735 SAM_T06_server_TS3-scwrl costs 109.311 real_cost = 311.646 SAM_T06_server_TS3 costs 109.289 real_cost = 284.453 SAM_T06_server_TS2-scwrl costs 87.024 real_cost = 244.143 SAM_T06_server_TS2 costs 86.974 real_cost = 230.253 SAM_T06_server_TS1-scwrl costs 77.101 real_cost = 137.856 SAM_T06_server_TS1 costs 77.101 real_cost = 139.803 SAM-T02_AL5-scwrl costs 100.693 real_cost = 278.699 SAM-T02_AL5 costs 100.711 real_cost = 275.956 SAM-T02_AL4-scwrl costs 123.944 real_cost = 285.802 SAM-T02_AL4 costs 124.035 real_cost = 338.936 SAM-T02_AL3-scwrl costs 131.407 real_cost = 277.600 SAM-T02_AL3 costs 131.440 real_cost = 337.310 SAM-T02_AL2-scwrl costs 116.891 real_cost = 423.208 SAM-T02_AL2 costs 116.860 real_cost = 421.916 SAM-T02_AL1-scwrl costs 88.339 real_cost = 249.482 SAM-T02_AL1 costs 88.329 real_cost = 253.794 ROKKY_TS5-scwrl costs 37.963 real_cost = 119.563 ROKKY_TS5 costs 37.963 real_cost = 188.695 ROKKY_TS4-scwrl costs 45.787 real_cost = 163.744 ROKKY_TS4 costs 45.787 real_cost = 232.286 ROKKY_TS3-scwrl costs 45.063 real_cost = 137.577 ROKKY_TS3 costs 45.063 real_cost = 194.762 ROKKY_TS2-scwrl costs 43.918 real_cost = 150.467 ROKKY_TS2 costs 43.918 real_cost = 211.462 ROKKY_TS1-scwrl costs 44.905 real_cost = 135.084 ROKKY_TS1 costs 44.905 real_cost = 205.359 ROBETTA_TS5-scwrl costs 32.159 real_cost = 119.458 ROBETTA_TS5 costs 32.159 real_cost = 119.639 ROBETTA_TS4-scwrl costs 37.186 real_cost = 59.241 ROBETTA_TS4 costs 37.186 real_cost = 64.728 ROBETTA_TS3-scwrl costs 33.543 real_cost = 123.952 ROBETTA_TS3 costs 33.543 real_cost = 123.462 ROBETTA_TS2-scwrl costs 38.707 real_cost = 132.693 ROBETTA_TS2 costs 38.707 real_cost = 131.796 ROBETTA_TS1-scwrl costs 29.966 real_cost = 85.489 ROBETTA_TS1 costs 29.966 real_cost = 88.662 RAPTOR_TS5-scwrl costs 75.937 real_cost = 176.075 RAPTOR_TS5 costs 75.937 real_cost = 173.352 RAPTOR_TS4-scwrl costs 91.298 real_cost = 220.177 RAPTOR_TS4 costs 91.298 real_cost = 215.118 RAPTOR_TS3-scwrl costs 57.251 real_cost = 205.487 RAPTOR_TS3 costs 57.251 real_cost = 215.778 RAPTOR_TS2-scwrl costs 58.212 real_cost = 134.468 RAPTOR_TS2 costs 58.212 real_cost = 160.176 RAPTOR_TS1-scwrl costs 68.966 real_cost = 163.385 RAPTOR_TS1 costs 68.966 real_cost = 173.745 RAPTORESS_TS5-scwrl costs 85.751 real_cost = 175.948 RAPTORESS_TS5 costs 85.751 real_cost = 178.637 RAPTORESS_TS4-scwrl costs 97.783 real_cost = 222.779 RAPTORESS_TS4 costs 97.783 real_cost = 222.222 RAPTORESS_TS3-scwrl costs 55.840 real_cost = 204.380 RAPTORESS_TS3 costs 55.840 real_cost = 209.543 RAPTORESS_TS2-scwrl costs 67.121 real_cost = 167.468 RAPTORESS_TS2 costs 67.121 real_cost = 172.844 RAPTORESS_TS1-scwrl costs 67.419 real_cost = 199.071 RAPTORESS_TS1 costs 67.419 real_cost = 199.060 RAPTOR-ACE_TS5-scwrl costs 109.432 real_cost = 217.624 RAPTOR-ACE_TS5 costs 109.432 real_cost = 220.889 RAPTOR-ACE_TS4-scwrl costs 69.785 real_cost = 179.636 RAPTOR-ACE_TS4 costs 69.785 real_cost = 180.450 RAPTOR-ACE_TS3-scwrl costs 78.021 real_cost = 199.340 RAPTOR-ACE_TS3 costs 78.021 real_cost = 208.498 RAPTOR-ACE_TS2-scwrl costs 63.473 real_cost = 161.804 RAPTOR-ACE_TS2 costs 63.473 real_cost = 167.524 RAPTOR-ACE_TS1-scwrl costs 74.434 real_cost = 163.661 RAPTOR-ACE_TS1 costs 74.434 real_cost = 173.521 Pmodeller6_TS5-scwrl costs 88.481 real_cost = 202.703 Pmodeller6_TS5 costs 88.533 real_cost = 203.631 Pmodeller6_TS4-scwrl costs 84.820 real_cost = 240.519 Pmodeller6_TS4 costs 84.602 real_cost = 231.991 Pmodeller6_TS3-scwrl costs 81.104 real_cost = 192.741 Pmodeller6_TS3 costs 80.909 real_cost = 196.336 Pmodeller6_TS2-scwrl costs 88.901 real_cost = 159.737 Pmodeller6_TS2 costs 88.815 real_cost = 155.663 Pmodeller6_TS1-scwrl costs 82.931 real_cost = 251.512 Pmodeller6_TS1 costs 82.931 real_cost = 243.683 Phyre-2_TS5-scwrl costs 56.847 real_cost = 205.871 Phyre-2_TS5 costs 56.847 real_cost = 195.296 Phyre-2_TS4-scwrl costs 49.866 real_cost = 165.218 Phyre-2_TS4 costs 49.866 real_cost = 163.442 Phyre-2_TS3-scwrl costs 64.466 real_cost = 142.831 Phyre-2_TS3 costs 64.466 real_cost = 144.179 Phyre-2_TS2-scwrl costs 55.049 real_cost = 172.143 Phyre-2_TS2 costs 55.049 real_cost = 176.943 Phyre-2_TS1-scwrl costs 99.722 real_cost = 265.351 Phyre-2_TS1 costs 99.745 real_cost = 264.776 Phyre-1_TS1-scwrl costs 96.190 real_cost = 305.519 Phyre-1_TS1 costs 96.207 real_cost = 273.147 Pcons6_TS5-scwrl costs 67.327 real_cost = 242.643 Pcons6_TS5 costs 67.251 real_cost = 237.475 Pcons6_TS4-scwrl costs 63.802 real_cost = 149.208 Pcons6_TS4 costs 63.880 real_cost = 146.957 Pcons6_TS3-scwrl costs 75.117 real_cost = 236.128 Pcons6_TS3 costs 75.117 real_cost = 236.305 Pcons6_TS2-scwrl costs 73.500 real_cost = 179.406 Pcons6_TS2 costs 73.428 real_cost = 180.054 Pcons6_TS1-scwrl costs 73.500 real_cost = 179.406 Pcons6_TS1 costs 73.428 real_cost = 180.054 PROTINFO_TS5-scwrl costs 111.594 real_cost = 216.873 PROTINFO_TS5 costs 111.594 real_cost = 227.110 PROTINFO_TS4-scwrl costs 60.985 real_cost = 197.757 PROTINFO_TS4 costs 60.985 real_cost = 191.839 PROTINFO_TS3-scwrl costs 89.665 real_cost = 202.147 PROTINFO_TS3 costs 89.665 real_cost = 216.053 PROTINFO_TS2-scwrl costs 72.341 real_cost = 228.405 PROTINFO_TS2 costs 72.341 real_cost = 214.202 PROTINFO_TS1-scwrl costs 72.023 real_cost = 241.158 PROTINFO_TS1 costs 72.023 real_cost = 250.240 PROTINFO-AB_TS5-scwrl costs 60.985 real_cost = 197.757 PROTINFO-AB_TS5 costs 60.985 real_cost = 191.839 PROTINFO-AB_TS4-scwrl costs 72.214 real_cost = 262.560 PROTINFO-AB_TS4 costs 72.214 real_cost = 261.193 PROTINFO-AB_TS3-scwrl costs 85.197 real_cost = 220.617 PROTINFO-AB_TS3 costs 85.197 real_cost = 205.446 PROTINFO-AB_TS2-scwrl costs 72.023 real_cost = 241.158 PROTINFO-AB_TS2 costs 72.023 real_cost = 250.240 PROTINFO-AB_TS1-scwrl costs 60.985 real_cost = 197.757 PROTINFO-AB_TS1 costs 60.985 real_cost = 191.839 POMYSL_TS5-scwrl costs 159.960 real_cost = 242.484 POMYSL_TS5 costs 159.960 real_cost = 266.568 POMYSL_TS4-scwrl costs 128.167 real_cost = 238.943 POMYSL_TS4 costs 128.167 real_cost = 259.073 POMYSL_TS3-scwrl costs 107.037 real_cost = 243.243 POMYSL_TS3 costs 107.037 real_cost = 248.206 POMYSL_TS2-scwrl costs 141.896 real_cost = 320.857 POMYSL_TS2 costs 141.896 real_cost = 320.853 POMYSL_TS1-scwrl costs 159.960 real_cost = 242.484 POMYSL_TS1 costs 159.960 real_cost = 266.568 NN_PUT_lab_TS1-scwrl costs 77.406 real_cost = 280.991 NN_PUT_lab_TS1 costs 77.406 real_cost = 281.051 MetaTasser_TS5-scwrl costs 109.429 real_cost = 221.393 MetaTasser_TS5 costs 109.429 real_cost = 222.871 MetaTasser_TS4-scwrl costs 92.300 real_cost = 163.238 MetaTasser_TS4 costs 92.300 real_cost = 177.288 MetaTasser_TS3-scwrl costs 94.226 real_cost = 134.981 MetaTasser_TS3 costs 94.226 real_cost = 147.932 MetaTasser_TS2-scwrl costs 83.309 real_cost = 160.562 MetaTasser_TS2 costs 83.309 real_cost = 162.100 MetaTasser_TS1-scwrl costs 81.206 real_cost = 130.060 MetaTasser_TS1 costs 81.206 real_cost = 123.842 Ma-OPUS-server_TS5-scwrl costs 67.599 real_cost = 163.084 Ma-OPUS-server_TS5 costs 67.599 real_cost = 174.943 Ma-OPUS-server_TS4-scwrl costs 82.671 real_cost = 223.563 Ma-OPUS-server_TS4 costs 82.671 real_cost = 218.609 Ma-OPUS-server_TS3-scwrl costs 89.502 real_cost = 224.293 Ma-OPUS-server_TS3 costs 89.502 real_cost = 228.403 Ma-OPUS-server_TS2-scwrl costs 58.923 real_cost = 199.421 Ma-OPUS-server_TS2 costs 58.923 real_cost = 204.883 Ma-OPUS-server_TS1-scwrl costs 66.078 real_cost = 181.123 Ma-OPUS-server_TS1 costs 66.078 real_cost = 188.722 Ma-OPUS-server2_TS5-scwrl costs 87.602 real_cost = 224.832 Ma-OPUS-server2_TS5 costs 87.602 real_cost = 226.381 Ma-OPUS-server2_TS4-scwrl costs 80.442 real_cost = 188.020 Ma-OPUS-server2_TS4 costs 80.442 real_cost = 195.709 Ma-OPUS-server2_TS3-scwrl costs 72.083 real_cost = 176.874 Ma-OPUS-server2_TS3 costs 72.083 real_cost = 180.726 Ma-OPUS-server2_TS2-scwrl costs 96.084 real_cost = 182.150 Ma-OPUS-server2_TS2 costs 96.084 real_cost = 168.148 Ma-OPUS-server2_TS1-scwrl costs 60.030 real_cost = 153.718 Ma-OPUS-server2_TS1 costs 60.030 real_cost = 161.405 MIG_FROST_AL1-scwrl costs 166.284 real_cost = 461.958 MIG_FROST_AL1 costs 166.396 real_cost = 454.237 LOOPP_TS5-scwrl costs 95.055 real_cost = 217.683 LOOPP_TS5 costs 94.996 real_cost = 220.819 LOOPP_TS4-scwrl costs 81.186 real_cost = 189.170 LOOPP_TS4 costs 81.229 real_cost = 190.036 LOOPP_TS3-scwrl costs 77.466 real_cost = 215.276 LOOPP_TS3 costs 77.287 real_cost = 214.174 LOOPP_TS2-scwrl costs 80.074 real_cost = 212.809 LOOPP_TS2 costs 80.165 real_cost = 211.453 LOOPP_TS1-scwrl costs 66.487 real_cost = 120.697 LOOPP_TS1 costs 66.487 real_cost = 129.393 Huber-Torda-Server_TS5-scwrl costs 114.591 real_cost = 252.874 Huber-Torda-Server_TS5 costs 114.458 real_cost = 268.278 Huber-Torda-Server_TS4-scwrl costs 79.199 real_cost = 200.293 Huber-Torda-Server_TS4 costs 79.228 real_cost = 217.976 Huber-Torda-Server_TS3-scwrl costs 85.110 real_cost = 267.297 Huber-Torda-Server_TS3 costs 85.272 real_cost = 301.545 Huber-Torda-Server_TS2-scwrl costs 100.382 real_cost = 264.710 Huber-Torda-Server_TS2 costs 100.502 real_cost = 303.602 Huber-Torda-Server_TS1-scwrl costs 85.862 real_cost = 277.144 Huber-Torda-Server_TS1 costs 85.584 real_cost = 296.912 HHpred3_TS1-scwrl costs 70.311 real_cost = 191.377 HHpred3_TS1 costs 70.311 real_cost = 199.416 HHpred2_TS1-scwrl costs 70.311 real_cost = 191.377 HHpred2_TS1 costs 70.311 real_cost = 199.416 HHpred1_TS1-scwrl costs 92.391 real_cost = 211.546 HHpred1_TS1 costs 92.391 real_cost = 205.703 GeneSilicoMetaServer_TS5-scwrl costs 90.542 real_cost = 242.007 GeneSilicoMetaServer_TS5 costs 90.552 real_cost = 240.600 GeneSilicoMetaServer_TS4-scwrl costs 97.434 real_cost = 246.411 GeneSilicoMetaServer_TS4 costs 97.434 real_cost = 249.663 GeneSilicoMetaServer_TS3-scwrl costs 80.947 real_cost = 209.292 GeneSilicoMetaServer_TS3 costs 80.958 real_cost = 211.723 GeneSilicoMetaServer_TS2-scwrl costs 108.204 real_cost = 227.911 GeneSilicoMetaServer_TS2 costs 108.204 real_cost = 222.267 GeneSilicoMetaServer_TS1-scwrl costs 57.974 real_cost = 218.743 GeneSilicoMetaServer_TS1 costs 57.974 real_cost = 217.728 Frankenstein_TS3-scwrl costs 118.657 real_cost = 230.292 Frankenstein_TS3 costs 118.657 real_cost = 228.057 Frankenstein_TS2-scwrl costs 100.036 real_cost = 247.710 Frankenstein_TS2 costs 100.036 real_cost = 237.326 Frankenstein_TS1-scwrl costs 71.589 real_cost = 184.963 Frankenstein_TS1 costs 71.589 real_cost = 190.369 FUNCTION_TS5-scwrl costs 111.165 real_cost = 235.737 FUNCTION_TS5 costs 111.165 real_cost = 221.834 FUNCTION_TS4-scwrl costs 99.318 real_cost = 216.257 FUNCTION_TS4 costs 99.318 real_cost = 226.381 FUNCTION_TS3-scwrl costs 127.626 real_cost = 219.165 FUNCTION_TS3 costs 127.626 real_cost = 218.967 FUNCTION_TS2-scwrl costs 118.311 real_cost = 218.675 FUNCTION_TS2 costs 118.311 real_cost = 221.798 FUNCTION_TS1-scwrl costs 63.662 real_cost = 201.919 FUNCTION_TS1 costs 63.662 real_cost = 209.674 FUGUE_AL5-scwrl costs 69.487 real_cost = 229.289 FUGUE_AL5 costs 69.356 real_cost = 284.674 FUGUE_AL4-scwrl costs 134.780 real_cost = 348.432 FUGUE_AL4 costs 134.810 real_cost = 390.317 FUGUE_AL3-scwrl costs 150.117 real_cost = 338.763 FUGUE_AL3 costs 150.180 real_cost = 389.609 FUGUE_AL2-scwrl costs 103.396 real_cost = 268.280 FUGUE_AL2 costs 103.323 real_cost = 299.463 FUGUE_AL1-scwrl costs 77.406 real_cost = 280.991 FUGUE_AL1 costs 77.406 real_cost = 281.051 FUGMOD_TS5-scwrl costs 55.524 real_cost = 214.609 FUGMOD_TS5 costs 55.524 real_cost = 215.589 FUGMOD_TS4-scwrl costs 118.063 real_cost = 330.642 FUGMOD_TS4 costs 118.070 real_cost = 327.166 FUGMOD_TS3-scwrl costs 136.419 real_cost = 314.168 FUGMOD_TS3 costs 136.419 real_cost = 303.461 FUGMOD_TS2-scwrl costs 100.244 real_cost = 208.783 FUGMOD_TS2 costs 100.244 real_cost = 205.779 FUGMOD_TS1-scwrl costs 69.035 real_cost = 219.807 FUGMOD_TS1 costs 69.035 real_cost = 218.224 FPSOLVER-SERVER_TS5-scwrl costs 124.870 real_cost = 229.037 FPSOLVER-SERVER_TS5 costs 124.870 real_cost = 234.280 FPSOLVER-SERVER_TS4-scwrl costs 143.254 real_cost = 286.958 FPSOLVER-SERVER_TS4 costs 143.254 real_cost = 288.238 FPSOLVER-SERVER_TS3-scwrl costs 124.948 real_cost = 248.001 FPSOLVER-SERVER_TS3 costs 124.948 real_cost = 253.375 FPSOLVER-SERVER_TS2-scwrl costs 124.778 real_cost = 264.513 FPSOLVER-SERVER_TS2 costs 124.778 real_cost = 261.705 FPSOLVER-SERVER_TS1-scwrl costs 131.628 real_cost = 237.707 FPSOLVER-SERVER_TS1 costs 131.628 real_cost = 243.653 FORTE2_AL5-scwrl costs 121.331 real_cost = 389.146 FORTE2_AL5 costs 121.331 real_cost = 389.391 FORTE2_AL4-scwrl costs 82.324 real_cost = 275.169 FORTE2_AL4 costs 82.374 real_cost = 315.945 FORTE2_AL3-scwrl costs 133.585 real_cost = 284.473 FORTE2_AL3 costs 133.585 real_cost = 343.783 FORTE2_AL2-scwrl costs 93.531 real_cost = 285.001 FORTE2_AL2 costs 93.452 real_cost = 325.322 FORTE2_AL1-scwrl costs 84.397 real_cost = 315.484 FORTE2_AL1 costs 84.397 real_cost = 313.609 FORTE1_AL5-scwrl costs 121.331 real_cost = 389.146 FORTE1_AL5 costs 121.331 real_cost = 389.391 FORTE1_AL4-scwrl costs 133.585 real_cost = 284.473 FORTE1_AL4 costs 133.585 real_cost = 343.783 FORTE1_AL3-scwrl costs 82.324 real_cost = 275.169 FORTE1_AL3 costs 82.374 real_cost = 315.945 FORTE1_AL2-scwrl costs 93.531 real_cost = 285.001 FORTE1_AL2 costs 93.452 real_cost = 325.322 FORTE1_AL1-scwrl costs 84.397 real_cost = 315.484 FORTE1_AL1 costs 84.397 real_cost = 313.609 FOLDpro_TS5-scwrl costs 74.048 real_cost = 175.783 FOLDpro_TS5 costs 74.048 real_cost = 179.776 FOLDpro_TS4-scwrl costs 62.282 real_cost = 181.096 FOLDpro_TS4 costs 62.282 real_cost = 182.881 FOLDpro_TS3-scwrl costs 82.425 real_cost = 174.773 FOLDpro_TS3 costs 82.425 real_cost = 174.956 FOLDpro_TS2-scwrl costs 73.865 real_cost = 190.504 FOLDpro_TS2 costs 73.865 real_cost = 195.138 FOLDpro_TS1-scwrl costs 77.251 real_cost = 194.042 FOLDpro_TS1 costs 77.251 real_cost = 193.351 FAMS_TS5-scwrl costs 63.662 real_cost = 201.919 FAMS_TS5 costs 63.662 real_cost = 209.674 FAMS_TS4-scwrl costs 61.553 real_cost = 162.303 FAMS_TS4 costs 61.553 real_cost = 168.672 FAMS_TS3-scwrl costs 79.676 real_cost = 142.539 FAMS_TS3 costs 79.676 real_cost = 142.489 FAMS_TS2-scwrl costs 103.795 real_cost = 197.202 FAMS_TS2 costs 103.767 real_cost = 189.280 FAMS_TS1-scwrl costs 126.292 real_cost = 248.993 FAMS_TS1 costs 126.292 real_cost = 251.071 FAMSD_TS5-scwrl costs 86.550 real_cost = 226.499 FAMSD_TS5 costs 86.526 real_cost = 218.185 FAMSD_TS4-scwrl costs 83.072 real_cost = 193.231 FAMSD_TS4 costs 83.072 real_cost = 205.330 FAMSD_TS3-scwrl costs 99.481 real_cost = 243.703 FAMSD_TS3 costs 99.481 real_cost = 244.992 FAMSD_TS2-scwrl costs 108.927 real_cost = 227.736 FAMSD_TS2 costs 108.927 real_cost = 231.570 FAMSD_TS1-scwrl costs 87.721 real_cost = 190.871 FAMSD_TS1 costs 87.721 real_cost = 189.990 Distill_TS5-scwrl costs 235.682 real_cost = 299.097 Distill_TS4-scwrl costs 237.650 real_cost = 306.844 Distill_TS3-scwrl costs 240.118 real_cost = 300.165 Distill_TS2-scwrl costs 242.270 real_cost = 298.825 Distill_TS1-scwrl costs 239.063 real_cost = 300.763 CaspIta-FOX_TS5-scwrl costs 147.871 real_cost = 352.092 CaspIta-FOX_TS5 costs 147.893 real_cost = 346.716 CaspIta-FOX_TS4-scwrl costs 110.374 real_cost = 261.914 CaspIta-FOX_TS4 costs 110.406 real_cost = 255.066 CaspIta-FOX_TS3-scwrl costs 100.364 real_cost = 199.404 CaspIta-FOX_TS3 costs 100.164 real_cost = 210.202 CaspIta-FOX_TS2-scwrl costs 85.957 real_cost = 174.277 CaspIta-FOX_TS2 costs 85.766 real_cost = 169.281 CaspIta-FOX_TS1-scwrl costs 128.051 real_cost = 254.560 CaspIta-FOX_TS1 costs 128.051 real_cost = 255.523 CIRCLE_TS5-scwrl costs 61.553 real_cost = 162.303 CIRCLE_TS5 costs 61.553 real_cost = 168.672 CIRCLE_TS4-scwrl costs 103.795 real_cost = 197.202 CIRCLE_TS4 costs 103.767 real_cost = 189.280 CIRCLE_TS3-scwrl costs 87.721 real_cost = 190.871 CIRCLE_TS3 costs 87.721 real_cost = 189.990 CIRCLE_TS2-scwrl costs 78.396 real_cost = 177.061 CIRCLE_TS2 costs 78.396 real_cost = 173.662 CIRCLE_TS1-scwrl costs 79.676 real_cost = 142.539 CIRCLE_TS1 costs 79.676 real_cost = 142.489 Bilab-ENABLE_TS5-scwrl costs 59.767 real_cost = 179.270 Bilab-ENABLE_TS5 costs 59.767 real_cost = 179.270 Bilab-ENABLE_TS4-scwrl costs 54.321 real_cost = 175.201 Bilab-ENABLE_TS4 costs 54.321 real_cost = 175.201 Bilab-ENABLE_TS3-scwrl costs 50.268 real_cost = 175.388 Bilab-ENABLE_TS3 costs 50.268 real_cost = 175.404 Bilab-ENABLE_TS2-scwrl costs 49.760 real_cost = 169.123 Bilab-ENABLE_TS2 costs 49.760 real_cost = 169.132 Bilab-ENABLE_TS1-scwrl costs 69.337 real_cost = 203.346 Bilab-ENABLE_TS1 costs 69.337 real_cost = 203.346 BayesHH_TS1-scwrl costs 82.463 real_cost = 180.841 BayesHH_TS1 costs 82.463 real_cost = 181.237 ABIpro_TS5-scwrl costs 101.623 real_cost = 191.482 ABIpro_TS5 costs 101.623 real_cost = 191.482 ABIpro_TS4-scwrl costs 53.142 real_cost = 117.539 ABIpro_TS4 costs 53.142 real_cost = 117.591 ABIpro_TS3-scwrl costs 75.033 real_cost = 152.921 ABIpro_TS3 costs 75.033 real_cost = 152.921 ABIpro_TS2-scwrl costs 58.830 real_cost = 145.377 ABIpro_TS2 costs 58.830 real_cost = 145.377 ABIpro_TS1-scwrl costs 57.406 real_cost = 128.596 ABIpro_TS1 costs 57.406 real_cost = 128.603 3Dpro_TS5-scwrl costs 71.252 real_cost = 199.428 3Dpro_TS5 costs 71.252 real_cost = 204.005 3Dpro_TS4-scwrl costs 68.478 real_cost = 224.506 3Dpro_TS4 costs 68.478 real_cost = 225.974 3Dpro_TS3-scwrl costs 58.830 real_cost = 145.377 3Dpro_TS3 costs 58.830 real_cost = 145.377 3Dpro_TS2-scwrl costs 57.406 real_cost = 128.596 3Dpro_TS2 costs 57.406 real_cost = 128.603 3Dpro_TS1-scwrl costs 65.056 real_cost = 178.625 3Dpro_TS1 costs 65.056 real_cost = 182.370 3D-JIGSAW_TS5-scwrl costs 100.118 real_cost = 165.210 3D-JIGSAW_TS5 costs 100.126 real_cost = 171.243 3D-JIGSAW_TS4-scwrl costs 114.409 real_cost = 211.466 3D-JIGSAW_TS4 costs 114.422 real_cost = 224.256 3D-JIGSAW_TS3-scwrl costs 110.749 real_cost = 262.682 3D-JIGSAW_TS3 costs 110.749 real_cost = 274.156 3D-JIGSAW_TS2-scwrl costs 86.098 real_cost = 215.431 3D-JIGSAW_TS2 costs 86.088 real_cost = 215.322 3D-JIGSAW_TS1-scwrl costs 118.312 real_cost = 304.232 3D-JIGSAW_TS1 costs 118.309 real_cost = 303.631 3D-JIGSAW_RECOM_TS5-scwrl costs 92.302 real_cost = 223.337 3D-JIGSAW_RECOM_TS5 costs 92.292 real_cost = 218.452 3D-JIGSAW_RECOM_TS4-scwrl costs 107.881 real_cost = 272.827 3D-JIGSAW_RECOM_TS4 costs 107.878 real_cost = 265.385 3D-JIGSAW_RECOM_TS3-scwrl costs 84.284 real_cost = 210.748 3D-JIGSAW_RECOM_TS3 costs 84.297 real_cost = 207.024 3D-JIGSAW_RECOM_TS2-scwrl costs 113.150 real_cost = 211.558 3D-JIGSAW_RECOM_TS2 costs 113.241 real_cost = 214.871 3D-JIGSAW_RECOM_TS1-scwrl costs 108.417 real_cost = 233.093 3D-JIGSAW_RECOM_TS1 costs 108.382 real_cost = 241.836 3D-JIGSAW_POPULUS_TS5-scwrl costs 73.710 real_cost = 170.379 3D-JIGSAW_POPULUS_TS5 costs 73.722 real_cost = 168.703 3D-JIGSAW_POPULUS_TS4-scwrl costs 63.393 real_cost = 167.501 3D-JIGSAW_POPULUS_TS4 costs 63.393 real_cost = 167.501 3D-JIGSAW_POPULUS_TS3-scwrl costs 68.715 real_cost = 146.070 3D-JIGSAW_POPULUS_TS3 costs 68.726 real_cost = 144.338 3D-JIGSAW_POPULUS_TS2-scwrl costs 77.541 real_cost = 233.905 3D-JIGSAW_POPULUS_TS2 costs 77.549 real_cost = 238.594 3D-JIGSAW_POPULUS_TS1-scwrl costs 104.805 real_cost = 241.685 3D-JIGSAW_POPULUS_TS1 costs 104.805 real_cost = 241.685 try10-edit2.pdb.gz costs 83.191 real_cost = 150.964 T0353.try9-opt2.repack-nonPC.pdb.gz costs 71.579 real_cost = 129.528 T0353.try9-opt2.pdb.gz costs 71.579 real_cost = 125.934 T0353.try9-opt2.gromacs0.repack-nonPC.pdb.gz costs 62.917 real_cost = 128.955 T0353.try9-opt2.gromacs0.pdb.gz costs 62.917 real_cost = 127.762 T0353.try9-opt1.pdb.gz costs 68.232 real_cost = 126.922 T0353.try9-opt1-scwrl.pdb.gz costs 68.232 real_cost = 125.879 T0353.try8-opt2.repack-nonPC.pdb.gz costs 64.821 real_cost = 133.573 T0353.try8-opt2.pdb.gz costs 64.821 real_cost = 128.896 T0353.try8-opt2.gromacs0.repack-nonPC.pdb.gz costs 55.615 real_cost = 130.035 T0353.try8-opt2.gromacs0.pdb.gz costs 55.615 real_cost = 128.981 T0353.try8-opt1.pdb.gz costs 65.906 real_cost = 126.743 T0353.try8-opt1-scwrl.pdb.gz costs 65.906 real_cost = 128.266 T0353.try7-opt2.repack-nonPC.pdb.gz costs 85.073 real_cost = 166.299 T0353.try7-opt2.pdb.gz costs 85.073 real_cost = 165.336 T0353.try7-opt2.gromacs0.repack-nonPC.pdb.gz costs 57.519 real_cost = 166.845 T0353.try7-opt2.gromacs0.pdb.gz costs 57.519 real_cost = 163.803 T0353.try7-opt1.pdb.gz costs 70.108 real_cost = 166.865 T0353.try7-opt1-scwrl.pdb.gz costs 70.108 real_cost = 167.017 T0353.try6-opt2.repack-nonPC.pdb.gz costs 88.144 real_cost = 163.012 T0353.try6-opt2.pdb.gz costs 88.144 real_cost = 165.884 T0353.try6-opt2.gromacs0.repack-nonPC.pdb.gz costs 66.918 real_cost = 172.284 T0353.try6-opt2.gromacs0.pdb.gz costs 66.918 real_cost = 170.220 T0353.try6-opt1.pdb.gz costs 76.022 real_cost = 172.825 T0353.try6-opt1-scwrl.pdb.gz costs 76.022 real_cost = 175.217 T0353.try5-opt2.repack-nonPC.pdb.gz costs 78.008 real_cost = 180.510 T0353.try5-opt2.pdb.gz costs 78.008 real_cost = 173.961 T0353.try5-opt2.gromacs0.repack-nonPC.pdb.gz costs 65.048 real_cost = 174.336 T0353.try5-opt2.gromacs0.pdb.gz costs 65.048 real_cost = 174.496 T0353.try5-opt1.pdb.gz costs 71.649 real_cost = 172.364 T0353.try5-opt1-scwrl.pdb.gz costs 71.649 real_cost = 174.517 T0353.try4-opt2.repack-nonPC.pdb.gz costs 61.252 real_cost = 169.622 T0353.try4-opt2.pdb.gz costs 61.252 real_cost = 170.501 T0353.try4-opt2.gromacs0.repack-nonPC.pdb.gz costs 47.945 real_cost = 173.829 T0353.try4-opt2.gromacs0.pdb.gz costs 47.945 real_cost = 174.753 T0353.try4-opt1.pdb.gz costs 61.859 real_cost = 169.618 T0353.try4-opt1-scwrl.pdb.gz costs 61.859 real_cost = 169.825 T0353.try3-opt2.pdb.gz costs 82.035 real_cost = 179.270 T0353.try3-opt2.gromacs0.repack-nonPC.pdb.gz costs 66.188 real_cost = 170.591 T0353.try3-opt2.gromacs0.pdb.gz costs 66.188 real_cost = 173.798 T0353.try3-opt1.pdb.gz costs 80.490 real_cost = 178.622 T0353.try3-opt1-scwrl.pdb.gz costs 80.490 real_cost = 179.425 T0353.try2-opt2.repack-nonPC.pdb.gz costs 75.471 real_cost = 167.763 T0353.try2-opt2.pdb.gz costs 75.471 real_cost = 172.637 T0353.try2-opt2.gromacs0.repack-nonPC.pdb.gz costs 82.035 real_cost = 177.481 T0353.try2-opt2.gromacs0.pdb.gz costs 64.333 real_cost = 172.235 T0353.try2-opt1.pdb.gz costs 73.478 real_cost = 174.451 T0353.try2-opt1-scwrl.pdb.gz costs 73.478 real_cost = 171.443 T0353.try19-opt2.repack-nonPC.pdb.gz costs 66.703 real_cost = 137.056 T0353.try19-opt2.pdb.gz costs 66.703 real_cost = 133.580 T0353.try19-opt2.gromacs0.repack-nonPC.pdb.gz costs 40.934 real_cost = 137.939 T0353.try19-opt2.gromacs0.pdb.gz costs 40.934 real_cost = 131.151 T0353.try19-opt1.pdb.gz costs 65.528 real_cost = 135.144 T0353.try19-opt1-scwrl.pdb.gz costs 65.528 real_cost = 135.408 T0353.try18-opt2.repack-nonPC.pdb.gz costs 64.587 real_cost = 136.147 T0353.try18-opt2.pdb.gz costs 64.587 real_cost = 134.742 T0353.try18-opt2.gromacs0.repack-nonPC.pdb.gz costs 71.551 real_cost = 205.248 T0353.try18-opt2.gromacs0.pdb.gz costs 47.825 real_cost = 132.133 T0353.try18-opt1.pdb.gz costs 63.206 real_cost = 133.172 T0353.try18-opt1-scwrl.pdb.gz costs 63.206 real_cost = 134.749 T0353.try17-opt2.repack-nonPC.pdb.gz costs 90.095 real_cost = 168.079 T0353.try17-opt2.pdb.gz costs 90.095 real_cost = 168.542 T0353.try17-opt2.gromacs0.repack-nonPC.pdb.gz costs 66.884 real_cost = 168.799 T0353.try17-opt2.gromacs0.pdb.gz costs 66.884 real_cost = 170.392 T0353.try17-opt1.pdb.gz costs 89.181 real_cost = 168.324 T0353.try17-opt1-scwrl.pdb.gz costs 89.181 real_cost = 167.709 T0353.try16-opt2.repack-nonPC.pdb.gz costs 85.577 real_cost = 173.341 T0353.try16-opt2.pdb.gz costs 85.577 real_cost = 180.613 T0353.try16-opt2.gromacs0.repack-nonPC.pdb.gz costs 64.985 real_cost = 173.923 T0353.try16-opt2.gromacs0.pdb.gz costs 64.985 real_cost = 178.017 T0353.try16-opt1.pdb.gz costs 85.577 real_cost = 178.427 T0353.try16-opt1-scwrl.pdb.gz costs 85.577 real_cost = 179.084 T0353.try15-opt2.repack-nonPC.pdb.gz costs 69.959 real_cost = 180.348 T0353.try15-opt2.pdb.gz costs 69.959 real_cost = 179.674 T0353.try15-opt2.gromacs0.repack-nonPC.pdb.gz costs 56.219 real_cost = 178.467 T0353.try15-opt2.gromacs0.pdb.gz costs 56.219 real_cost = 184.608 T0353.try15-opt1.pdb.gz costs 67.867 real_cost = 175.605 T0353.try15-opt1-scwrl.pdb.gz costs 67.867 real_cost = 176.104 T0353.try14-opt2.repack-nonPC.pdb.gz costs 79.864 real_cost = 185.025 T0353.try14-opt2.pdb.gz costs 79.864 real_cost = 183.241 T0353.try14-opt2.gromacs0.repack-nonPC.pdb.gz costs 68.226 real_cost = 182.255 T0353.try14-opt2.gromacs0.pdb.gz costs 68.226 real_cost = 182.673 T0353.try14-opt1.pdb.gz costs 79.153 real_cost = 187.081 T0353.try14-opt1-scwrl.pdb.gz costs 79.153 real_cost = 182.649 T0353.try13-opt2.repack-nonPC.pdb.gz costs 56.976 real_cost = 137.296 T0353.try13-opt2.pdb.gz costs 56.976 real_cost = 135.983 T0353.try13-opt2.gromacs0.repack-nonPC.pdb.gz costs 43.601 real_cost = 142.106 T0353.try13-opt2.gromacs0.pdb.gz costs 43.601 real_cost = 131.888 T0353.try13-opt1.pdb.gz costs 57.339 real_cost = 143.137 T0353.try13-opt1-scwrl.pdb.gz costs 57.339 real_cost = 142.444 T0353.try12-opt2.repack-nonPC.pdb.gz costs 74.654 real_cost = 124.083 T0353.try12-opt2.pdb.gz costs 74.654 real_cost = 119.511 T0353.try12-opt2.gromacs0.repack-nonPC.pdb.gz costs 58.664 real_cost = 127.528 T0353.try12-opt2.gromacs0.pdb.gz costs 58.664 real_cost = 122.794 T0353.try12-opt1.pdb.gz costs 70.865 real_cost = 122.930 T0353.try12-opt1-scwrl.pdb.gz costs 70.865 real_cost = 121.117 T0353.try11-opt2.repack-nonPC.pdb.gz costs 81.109 real_cost = 132.853 T0353.try11-opt2.pdb.gz costs 81.109 real_cost = 136.618 T0353.try11-opt2.gromacs0.repack-nonPC.pdb.gz costs 55.980 real_cost = 136.204 T0353.try11-opt2.gromacs0.pdb.gz costs 55.980 real_cost = 137.439 T0353.try11-opt1.pdb.gz costs 81.124 real_cost = 133.917 T0353.try11-opt1-scwrl.pdb.gz costs 81.124 real_cost = 131.040 T0353.try10-opt2.repack-nonPC.pdb.gz costs 78.747 real_cost = 174.702 T0353.try10-opt2.pdb.gz costs 78.747 real_cost = 174.602 T0353.try10-opt2.gromacs0.repack-nonPC.pdb.gz costs 73.116 real_cost = 172.503 T0353.try10-opt2.gromacs0.pdb.gz costs 73.116 real_cost = 174.636 T0353.try10-opt1.pdb.gz costs 78.705 real_cost = 176.189 T0353.try10-opt1-scwrl.pdb.gz costs 78.705 real_cost = 176.724 T0353.try1-opt2.repack-nonPC.pdb.gz costs 76.173 real_cost = 164.999 T0353.try1-opt2.pdb.gz costs 76.173 real_cost = 166.574 T0353.try1-opt2.gromacs0.repack-nonPC.pdb.gz costs 65.714 real_cost = 168.123 T0353.try1-opt2.gromacs0.pdb.gz costs 65.714 real_cost = 164.279 T0353.try1-opt1.pdb.gz costs 72.096 real_cost = 166.948 T0353.try1-opt1-scwrl.pdb.gz costs 72.096 real_cost = 166.059 ../model5.ts-submitted costs 71.579 real_cost = 125.908 ../model4.ts-submitted costs 69.959 real_cost = 179.639 ../model3.ts-submitted costs 40.934 real_cost = 137.933 ../model2.ts-submitted costs 87.642 real_cost = 168.518 ../model1.ts-submitted costs 83.375 real_cost = 180.500 align5 costs 111.657 real_cost = 280.874 align4 costs 137.737 real_cost = 289.521 align3 costs 134.442 real_cost = 420.474 align2 costs 113.174 real_cost = 275.922 align1 costs 89.997 real_cost = 217.883 T0353.try1-opt2.pdb costs 76.173 real_cost = 166.571 model5-scwrl costs 71.579 real_cost = 125.545 model5.ts-submitted costs 71.579 real_cost = 125.908 model4-scwrl costs 69.959 real_cost = 180.087 model4.ts-submitted costs 69.959 real_cost = 179.639 model3-scwrl costs 40.934 real_cost = 133.295 model3.ts-submitted costs 40.934 real_cost = 137.933 model2-scwrl costs 87.642 real_cost = 167.320 model2.ts-submitted costs 87.642 real_cost = 168.518 model1-scwrl costs 83.375 real_cost = 181.162 model1.ts-submitted costs 83.375 real_cost = 180.531 2hfqA costs 53.360 real_cost = -894.800 # command:CPU_time= 268.356 sec, elapsed time= 920.095 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/T0353'