mkdir -p decoys cd decoys; /projects/compbio/experiments/undertaker/scripts/make-read-decoys.csh > read-pdb.under chgrp protein decoys/read-pdb.under chmod g+w decoys/read-pdb.under gunzip -c /projects/compbio/experiments/protein-predict/casp6/casp6-real-structures.tar.gz | tar xf - T0265.pdb if test -s T0265.pdb ;\ then mv T0265.pdb T0265.real.pdb ;\ gzip -9f T0265.real.pdb ;\ fi rm -f decoys/evaluate.rdb sed -e s/XXX0000/T0265/ \ -e "s/_domain//" \ -e "s/# DO READ/ReadConformPDB T0265.real.pdb/" \ < /projects/compbio/experiments/protein-predict/casp6/starter-directory/evaluate.under \ | nice -2 /projects/compbio/programs/undertaker/undertaker # command:# Seed set to 1123316379 # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/atoms-inputs/ # command:# reading monomeric-50pc.atoms # trans (non-proline) backbone unit: # CA= -2.2088 1.0126 -0.0031 # O= -0.1499 2.2440 0.0017 # C= -0.6889 1.1368 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4581 0.0000 0.0000 # cis backbone unit: # CA= -0.1462 2.4515 0.0018 # O= -2.0272 0.9713 0.0022 # C= -0.8006 1.0755 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4659 0.0000 0.0000 # trans backbone unit before proline: # CA= -2.2099 1.0634 -0.0014 # O= -0.1233 2.2459 0.0075 # C= -0.6871 1.1518 0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4660 0.0000 0.0000 # After reading monomeric-50pc.atoms have 448 chains in training database # Count of chains,residues,atoms: 448,112605,876684 # 109826 residues have no bad marker # 665 residues lack atoms needed to compute omega # 322 residues have cis peptide # number of each bad type: # NON_STANDARD_RESIDUE 6 # HAS_OXT 325 # TOO_MANY_ATOMS 1 # TOO_FEW_ATOMS 523 # HAS_UNKNOWN_ATOMS 2 # HAS_DUPLICATE_ATOMS 0 # CHAIN_BREAK_BEFORE 208 # NON_PLANAR_PEPTIDE 143 # BAD_PEPTIDE 1959 # Note: may sum to more than number of residues, # because one residue may have multiple problems # command:# Reading rotamer library from dunbrack-1332.rot # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/spots/ # command:# ReadAtomType exp-pdb.types Read AtomType exp-pdb with 49 types. # command:# ReadClashTable exp-pdb-1332-2symm.clash # Read ClashTable exp-pdb-2symm checking bonds symmetric at MaxSep 2 # command:# command:CPU_time= 7.60084 sec, elapsed time= 50.0077 sec) # command:# Prefix for input files set to # command:# ReadTargetPDB reading from PDB file T0265.blank.pdb looking for model 1 Warning: all-zero PDB file read in ReadTargetPDB, so making up random conformation Read PDB file T0265.blank.pdb model 1 as target. Have 109 residues and 872 atoms. # command:# command:# No conformations to remove in PopConform # command:# cleared Id set # command:# command:# ReadConformPDB reading from PDB file T0265.real.pdb looking for model 1 # command:# Saving current conformation as real # command:# Prefix for output files set to decoys/ # command:# SetRealCost created real_cost = # ( 0.1 * knot + 0.5 * clens + 0 * rmsd + 0.13 * log_rmsd + 0 * rmsd_ca + 0.13 * log_rmsd_ca + 0.005 * GDT + 0.005 * smooth_GDT ) # command:# SetCost created cost = # ( 0 * missing_atoms ) # command:CPU_time= 8.98963 sec, elapsed time= 55.6468 sec) # command:# Prefix for input files set to # command:# ReadConformPDB reading from PDB file T0265.t2k.undertaker-align.pdb looking for model 1 # choosing archetypes in rotamer library # copying to AlignedFragments data structure # command:# naming current conformation align1 # command:# fraction of real conformation used = 0.980392 # GDT_score = -50.2451 # GDT_score(maxd=8,maxw=2.9)= -50.8913 # GDT_score(maxd=8,maxw=3.2)= -48.6433 # GDT_score(maxd=8,maxw=3.5)= -46.3527 # GDT_score(maxd=10,maxw=3.8)= -49.0335 # GDT_score(maxd=10,maxw=4)= -47.5412 # GDT_score(maxd=10,maxw=4.2)= -46.0942 # GDT_score(maxd=12,maxw=4.3)= -49.359 # GDT_score(maxd=12,maxw=4.5)= -47.9116 # GDT_score(maxd=12,maxw=4.7)= -46.4786 # GDT_score(maxd=14,maxw=5.2)= -46.4003 # GDT_score(maxd=14,maxw=5.5)= -44.5645 # command:# ReadConformPDB reading from PDB file T0265.t2k.undertaker-align.pdb looking for model 2 # copying to AlignedFragments data structure # command:# naming current conformation align2 # command:# fraction of real conformation used = 0.980392 # GDT_score = -46.0784 # GDT_score(maxd=8,maxw=2.9)= -45.8853 # GDT_score(maxd=8,maxw=3.2)= -43.2981 # GDT_score(maxd=8,maxw=3.5)= -40.8584 # GDT_score(maxd=10,maxw=3.8)= -44.2383 # GDT_score(maxd=10,maxw=4)= -42.7617 # GDT_score(maxd=10,maxw=4.2)= -41.3992 # GDT_score(maxd=12,maxw=4.3)= -45.1898 # GDT_score(maxd=12,maxw=4.5)= -43.8021 # GDT_score(maxd=12,maxw=4.7)= -42.5222 # GDT_score(maxd=14,maxw=5.2)= -42.9556 # GDT_score(maxd=14,maxw=5.5)= -41.2543 # command:# ReadConformPDB reading from PDB file T0265.t2k.undertaker-align.pdb looking for model 3 # copying to AlignedFragments data structure # command:# naming current conformation align3 # command:# fraction of real conformation used = 0.970588 # GDT_score = -47.3039 # GDT_score(maxd=8,maxw=2.9)= -46.6929 # GDT_score(maxd=8,maxw=3.2)= -44.9041 # GDT_score(maxd=8,maxw=3.5)= -43.2614 # GDT_score(maxd=10,maxw=3.8)= -46.0096 # GDT_score(maxd=10,maxw=4)= -44.8064 # GDT_score(maxd=10,maxw=4.2)= -43.6371 # GDT_score(maxd=12,maxw=4.3)= -46.9125 # GDT_score(maxd=12,maxw=4.5)= -45.7127 # GDT_score(maxd=12,maxw=4.7)= -44.5435 # GDT_score(maxd=14,maxw=5.2)= -44.7353 # GDT_score(maxd=14,maxw=5.5)= -42.9681 # 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 85 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -48.7745 # GDT_score(maxd=8,maxw=2.9)= -51.0117 # GDT_score(maxd=8,maxw=3.2)= -48.5851 # GDT_score(maxd=8,maxw=3.5)= -46.0144 # GDT_score(maxd=10,maxw=3.8)= -48.7967 # GDT_score(maxd=10,maxw=4)= -47.1707 # GDT_score(maxd=10,maxw=4.2)= -45.6514 # GDT_score(maxd=12,maxw=4.3)= -49.1184 # GDT_score(maxd=12,maxw=4.5)= -47.6057 # GDT_score(maxd=12,maxw=4.7)= -46.1533 # GDT_score(maxd=14,maxw=5.2)= -46.0322 # GDT_score(maxd=14,maxw=5.5)= -44.0216 # command:# Prefix for output files set to # command:superimposing iter= 0 total_weight= 1.2260000e+03 rmsd (weighted)= 9.3171605e+00 (unweighted)= 3.0822871e+01 superimposing iter= 1 total_weight= 2.4810552e+03 rmsd (weighted)= 4.8081028e+00 (unweighted)= 3.0979370e+01 superimposing iter= 2 total_weight= 1.4412325e+03 rmsd (weighted)= 3.3441551e+00 (unweighted)= 3.1065907e+01 superimposing iter= 3 total_weight= 1.3452033e+03 rmsd (weighted)= 2.4329373e+00 (unweighted)= 3.1192707e+01 superimposing iter= 4 total_weight= 1.3553352e+03 rmsd (weighted)= 1.7988179e+00 (unweighted)= 3.1296414e+01 superimposing iter= 5 total_weight= 1.1980653e+03 rmsd (weighted)= 1.4504357e+00 (unweighted)= 3.1363162e+01 # command:# Prefix for output files set to decoys/ # command:# ReadConformPDB reading from PDB file model2.ts-submitted looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -48.7745 # GDT_score(maxd=8,maxw=2.9)= -51.0065 # GDT_score(maxd=8,maxw=3.2)= -48.5803 # GDT_score(maxd=8,maxw=3.5)= -46.0099 # GDT_score(maxd=10,maxw=3.8)= -48.7925 # GDT_score(maxd=10,maxw=4)= -47.1661 # GDT_score(maxd=10,maxw=4.2)= -45.6466 # GDT_score(maxd=12,maxw=4.3)= -49.1141 # GDT_score(maxd=12,maxw=4.5)= -47.6012 # GDT_score(maxd=12,maxw=4.7)= -46.1482 # GDT_score(maxd=14,maxw=5.2)= -46.0262 # GDT_score(maxd=14,maxw=5.5)= -44.0166 # command:# ReadConformPDB reading from PDB file model3.ts-submitted looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -49.2647 # GDT_score(maxd=8,maxw=2.9)= -51.5489 # GDT_score(maxd=8,maxw=3.2)= -49.2701 # GDT_score(maxd=8,maxw=3.5)= -46.6907 # GDT_score(maxd=10,maxw=3.8)= -49.4427 # GDT_score(maxd=10,maxw=4)= -47.7913 # GDT_score(maxd=10,maxw=4.2)= -46.2448 # GDT_score(maxd=12,maxw=4.3)= -49.693 # GDT_score(maxd=12,maxw=4.5)= -48.157 # GDT_score(maxd=12,maxw=4.7)= -46.7192 # GDT_score(maxd=14,maxw=5.2)= -46.5617 # GDT_score(maxd=14,maxw=5.5)= -44.5099 # command:# ReadConformPDB reading from PDB file model4.ts-submitted looking for model 1 # copying to AlignedFragments data structure # command:Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged Warning: eigen4 may not have converged # fraction of real conformation used = 0.980392 # GDT_score = -48.0392 # GDT_score(maxd=8,maxw=2.9)= -49.6251 # GDT_score(maxd=8,maxw=3.2)= -47.497 # GDT_score(maxd=8,maxw=3.5)= -45.3043 # GDT_score(maxd=10,maxw=3.8)= -47.7107 # GDT_score(maxd=10,maxw=4)= -46.2843 # GDT_score(maxd=10,maxw=4.2)= -44.8975 # GDT_score(maxd=12,maxw=4.3)= -48.224 # GDT_score(maxd=12,maxw=4.5)= -46.8273 # GDT_score(maxd=12,maxw=4.7)= -45.4394 # GDT_score(maxd=14,maxw=5.2)= -45.4732 # GDT_score(maxd=14,maxw=5.5)= -43.688 # command:# ReadConformPDB reading from PDB file model5.ts-submitted looking for model 1 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 0.980392 # GDT_score = -46.3235 # GDT_score(maxd=8,maxw=2.9)= -45.9584 # GDT_score(maxd=8,maxw=3.2)= -43.3649 # GDT_score(maxd=8,maxw=3.5)= -40.9193 # GDT_score(maxd=10,maxw=3.8)= -44.3229 # GDT_score(maxd=10,maxw=4)= -42.842 # GDT_score(maxd=10,maxw=4.2)= -41.476 # GDT_score(maxd=12,maxw=4.3)= -45.2516 # GDT_score(maxd=12,maxw=4.5)= -43.8615 # GDT_score(maxd=12,maxw=4.7)= -42.5791 # GDT_score(maxd=14,maxw=5.2)= -42.9274 # GDT_score(maxd=14,maxw=5.5)= -41.2276 # command:# Prefix for input files set to decoys/ # command:# ReadConformPDB reading from PDB file T0265.try1-opt2.pdb looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -49.2647 # GDT_score(maxd=8,maxw=2.9)= -51.5487 # GDT_score(maxd=8,maxw=3.2)= -49.2695 # GDT_score(maxd=8,maxw=3.5)= -46.6909 # GDT_score(maxd=10,maxw=3.8)= -49.4429 # GDT_score(maxd=10,maxw=4)= -47.7908 # GDT_score(maxd=10,maxw=4.2)= -46.2446 # GDT_score(maxd=12,maxw=4.3)= -49.6925 # GDT_score(maxd=12,maxw=4.5)= -48.1569 # GDT_score(maxd=12,maxw=4.7)= -46.7194 # GDT_score(maxd=14,maxw=5.2)= -46.5559 # GDT_score(maxd=14,maxw=5.5)= -44.5036 # command:# Removing conformation named T0265.try1-opt2.pdb # command:# reading script from file read-pdb.under # ReadConformPDB reading from PDB file robetta-model1.pdb.gz looking for model 1 # Found a chain break before 69 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file robetta-model2.pdb.gz looking for model 1 # Found a chain break before 98 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file robetta-model3.pdb.gz looking for model 1 # Found a chain break before 69 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file robetta-model4.pdb.gz looking for model 1 # Found a chain break before 69 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file robetta-model5.pdb.gz looking for model 1 # Found a chain break before 39 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try1-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try1-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try1-opt2.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try1-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try2-opt1.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try2-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 82 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try2-opt2.pdb.gz looking for model 1 # Found a chain break before 84 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try2-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 84 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try3-opt1.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try3-opt1-scwrl.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try3-opt2.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # ReadConformPDB reading from PDB file T0265.try3-opt2.repack-nonPC.pdb.gz looking for model 1 # Found a chain break before 85 # copying to AlignedFragments data structure # command:CPU_time= 14.6688 sec, elapsed time= 84.5975 sec) # command:# Prefix for output files set to decoys/ # command:# Will now start reporting costs to decoys/evaluate.rdb # command:# CostConform Warning: Couldn't open file decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot or decoys//projects/compbio/experiments/undertaker/spots/near-backbone-center.spot.gz for input Trying /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot # Reading spots from /projects/compbio/experiments/undertaker/spots/near-backbone-center.spot T0265.try3-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 0.432557 T0265.try3-opt2.pdb.gz costs 0 real_cost = 0.431866 T0265.try3-opt1-scwrl.pdb.gz costs 0 real_cost = 0.428576 T0265.try3-opt1.pdb.gz costs 0 real_cost = 0.428667 T0265.try2-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 0.444414 T0265.try2-opt2.pdb.gz costs 0 real_cost = 0.443844 T0265.try2-opt1-scwrl.pdb.gz costs 0 real_cost = 0.451155 T0265.try2-opt1.pdb.gz costs 0 real_cost = 0.45073 T0265.try1-opt2.repack-nonPC.pdb.gz costs 0 real_cost = 0.424721 T0265.try1-opt2.pdb.gz costs 0 real_cost = 0.424503 T0265.try1-opt1-scwrl.pdb.gz costs 0 real_cost = 0.409994 T0265.try1-opt1.pdb.gz costs 0 real_cost = 0.410709 robetta-model5.pdb.gz costs 0 real_cost = 0.339537 robetta-model4.pdb.gz costs 0 real_cost = 0.326026 robetta-model3.pdb.gz costs 0 real_cost = 0.398765 robetta-model2.pdb.gz costs 0 real_cost = 0.590801 robetta-model1.pdb.gz costs 0 real_cost = 0.313479 model5.ts-submitted costs 0 real_cost = 0.442029 model4.ts-submitted costs 0 real_cost = 0.44861 model3.ts-submitted costs 0 real_cost = 0.424512 model2.ts-submitted costs 0 real_cost = 0.432573 model1.ts-submitted costs 0 real_cost = 0.432914 align3 costs 0 real_cost = 0.470007 align2 costs 0 real_cost = 0.443257 align1 costs 0 real_cost = 0.448601 T0265.real.pdb costs 0 real_cost = -2.82 # command:CPU_time= 34.3748 sec, elapsed time= 166.329 sec) # command:# ReadConformPDB reading from PDB file robetta-model1.pdb looking for model 1 # Found a chain break before 69 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -52.6961 # GDT_score(maxd=8,maxw=2.9)= -52.9465 # GDT_score(maxd=8,maxw=3.2)= -50.1187 # GDT_score(maxd=8,maxw=3.5)= -47.4417 # GDT_score(maxd=10,maxw=3.8)= -50.944 # GDT_score(maxd=10,maxw=4)= -49.2936 # GDT_score(maxd=10,maxw=4.2)= -47.6952 # GDT_score(maxd=12,maxw=4.3)= -51.6428 # GDT_score(maxd=12,maxw=4.5)= -50.0304 # GDT_score(maxd=12,maxw=4.7)= -48.5272 # GDT_score(maxd=14,maxw=5.2)= -48.6703 # GDT_score(maxd=14,maxw=5.5)= -46.7108 # command:# Removing conformation named robetta-model1.pdb # command:# ReadConformPDB reading from PDB file robetta-model2.pdb looking for model 1 # Found a chain break before 98 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -40.9314 # GDT_score(maxd=8,maxw=2.9)= -43.1308 # GDT_score(maxd=8,maxw=3.2)= -40.7456 # GDT_score(maxd=8,maxw=3.5)= -38.5246 # GDT_score(maxd=10,maxw=3.8)= -40.6497 # GDT_score(maxd=10,maxw=4)= -39.3525 # GDT_score(maxd=10,maxw=4.2)= -38.1531 # GDT_score(maxd=12,maxw=4.3)= -41.053 # GDT_score(maxd=12,maxw=4.5)= -39.8499 # GDT_score(maxd=12,maxw=4.7)= -38.7382 # GDT_score(maxd=14,maxw=5.2)= -39.0711 # GDT_score(maxd=14,maxw=5.5)= -37.5817 # command:# Removing conformation named robetta-model2.pdb # command:# ReadConformPDB reading from PDB file robetta-model3.pdb looking for model 1 # Found a chain break before 69 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -49.5098 # GDT_score(maxd=8,maxw=2.9)= -49.3905 # GDT_score(maxd=8,maxw=3.2)= -46.8251 # GDT_score(maxd=8,maxw=3.5)= -44.4082 # GDT_score(maxd=10,maxw=3.8)= -47.7306 # GDT_score(maxd=10,maxw=4)= -46.2409 # GDT_score(maxd=10,maxw=4.2)= -44.7878 # GDT_score(maxd=12,maxw=4.3)= -48.4983 # GDT_score(maxd=12,maxw=4.5)= -47.0256 # GDT_score(maxd=12,maxw=4.7)= -45.6503 # GDT_score(maxd=14,maxw=5.2)= -45.8666 # GDT_score(maxd=14,maxw=5.5)= -44.0599 # command:# Removing conformation named robetta-model3.pdb # command:# ReadConformPDB reading from PDB file robetta-model4.pdb looking for model 1 # Found a chain break before 69 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -52.9412 # GDT_score(maxd=8,maxw=2.9)= -53.7377 # GDT_score(maxd=8,maxw=3.2)= -50.7192 # GDT_score(maxd=8,maxw=3.5)= -47.9685 # GDT_score(maxd=10,maxw=3.8)= -51.1359 # GDT_score(maxd=10,maxw=4)= -49.476 # GDT_score(maxd=10,maxw=4.2)= -47.8688 # GDT_score(maxd=12,maxw=4.3)= -51.552 # GDT_score(maxd=12,maxw=4.5)= -49.9436 # GDT_score(maxd=12,maxw=4.7)= -48.4441 # GDT_score(maxd=14,maxw=5.2)= -48.388 # GDT_score(maxd=14,maxw=5.5)= -46.4439 # command:# Removing conformation named robetta-model4.pdb # command:# ReadConformPDB reading from PDB file robetta-model5.pdb looking for model 1 # Found a chain break before 39 # copying to AlignedFragments data structure # command:# fraction of real conformation used = 1 # GDT_score = -49.5098 # GDT_score(maxd=8,maxw=2.9)= -47.4411 # GDT_score(maxd=8,maxw=3.2)= -44.9115 # GDT_score(maxd=8,maxw=3.5)= -42.4973 # GDT_score(maxd=10,maxw=3.8)= -46.6623 # GDT_score(maxd=10,maxw=4)= -45.0857 # GDT_score(maxd=10,maxw=4.2)= -43.6132 # GDT_score(maxd=12,maxw=4.3)= -47.8308 # GDT_score(maxd=12,maxw=4.5)= -46.3264 # GDT_score(maxd=12,maxw=4.7)= -44.9391 # GDT_score(maxd=14,maxw=5.2)= -45.4473 # GDT_score(maxd=14,maxw=5.5)= -43.61 # command:# Removing conformation named robetta-model5.pdb # command:CPU_time= 36.4725 sec, elapsed time= 198.023 sec) # command:rm -f sort.tmp /projects/compbio/bin/sorttbl smooth_GDT < decoys/evaluate.rdb > sort.tmp mv -f sort.tmp decoys/evaluate.rdb