# command:# Seed set to 1213417931 # command:# Prefix for input files set to /projects/compbio/experiments/undertaker/atoms-inputs/ # command:# reading dunbrack-2191.atoms # #computed average backbone with maximum peptide_sq_deviance = 0.002 # computed average trans backbone unit from 53157 examples # computed average trans backbone unit before proline from 2010 examples # computed average cis backbone unit from 97 examples # trans (non-proline) backbone unit: # CA= -2.2087 1.0126 -0.0030 # O= -0.1499 2.2440 0.0016 # 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= -0.1436 2.4534 -0.0002 # O= -2.0284 0.9742 0.0015 # C= -0.8018 1.0771 -0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4668 0.0000 0.0000 # trans backbone unit before proline: # CA= -2.2100 1.0631 -0.0014 # O= -0.1236 2.2458 0.0075 # C= -0.6872 1.1517 -0.0000 # N+1= 0.0000 0.0000 0.0000 # CA+1= 1.4660 0.0000 0.0000 # After reading dunbrack-2191.atoms have 2191 chains in training database # Count of chains,residues,atoms: 2191,500310,3902258 # 493341 residues have no bad marker # 3226 residues lack atoms needed to compute omega # 1453 residues have cis peptide # number of each bad type: # NON_STANDARD_RESIDUE 4 # HAS_OXT 1167 # TOO_MANY_ATOMS 1 # TOO_FEW_ATOMS 3052 # HAS_UNKNOWN_ATOMS 9 # HAS_DUPLICATE_ATOMS 0 # CHAIN_BREAK_BEFORE 979 # NON_PLANAR_PEPTIDE 888 # BAD_PEPTIDE 2680 # Note: may sum to more than number of residues, # because one residue may have multiple problems # command:# Reading rotamer library from dunbrack-2191.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= 27.642 sec, elapsed time= 28.269 sec. # command:# Prefix for input files set to # command:# Making conformation for sequence T0440 numbered 1 through 275 Created new target T0440 from T0440.a2m # command:# command:# No conformations to remove in PopConform # command:CPU_time= 37.976 sec, elapsed time= 38.635 sec. # command:# Making generic fragment library # fragment library contains # type length num_fragments num_indexes_used # n-terminus 1 1957 20 (100.000%) # n-terminus 2 1932 333 (83.250%) # middle 1 481122 20 (100.000%) # middle 2 474896 400 (100.000%) # middle 3 468898 7988 (99.850%) # middle 4 463038 120397 (75.248%) # c-terminus 1 1914 20 (100.000%) # c-terminus 2 1887 372 (93.000%) # ss-bonds 1042 # command:CPU_time= 47.797 sec, elapsed time= 48.546 sec. # command:# Prefix for input files set to # command:# reading script from file T0440.undertaker-align.under # Reading fragments from alignment file # Attempting to read fragment alignments from file 2yxoA/T0440-2yxoA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2yxoA expands to /projects/compbio/data/pdb/2yxo.pdb.gz 2yxoA:# T0440 read from 2yxoA/T0440-2yxoA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2yxoA read from 2yxoA/T0440-2yxoA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2yxoA to template set # found chain 2yxoA in template set Warning: unaligning (T0440)K2 because first residue in template chain is (2yxoA)M1 T0440 3 :RDGHTHTEFC 2yxoA 2 :VDSHVHTPLC # choosing archetypes in rotamer library T0440 14 :HGTHDDVEEMVLKAIELDFDEYSIVEHAPLSSE 2yxoA 12 :GHAEGHPEAYLEEARAKGLKGVVFTDHSPMPPW T0440 57 :AVTTASMAMSDLPYYFKKMNHIKKKY 2yxoA 45 :YDPESRMRLEALPFYLLALERVRERA T0440 84 :SDLLIHIGFEVDYLIGYEDFTRDFLN 2yxoA 71 :QDLYVGIGLEADFHPGTEGFLAQLLR T0440 112 :GPQTDDGVLSLHFLEGQGGFRSIDF 2yxoA 97 :RYPFDYVIGSVHYLGAWPLDHPDHQ T0440 149 :YGGFEQAQLAYLEGVKQSIEADLGLFKPRRMGHISLCQKFQQFFG 2yxoA 122 :EEYAWRDLKEVFRAYFQEVEKAARSGLFHAIGHLDLPKKFGHRLP T0440 200 :SEEVMEKFRVILALVKKRDYELDFNTAGLFKP 2yxoA 167 :EEALLELAEPALRAVAEAGLFLDVNTAGLRRP T0440 233 :CGETYPPKKIVTLASELQIPFVYGSDSHGVQDIGRGYSTYC 2yxoA 199 :AKEVYPAPALLRRARELGIGLVLGSDAHRPEEVGFAFPEVQ Number of specific fragments extracted= 8 number of extra gaps= 0 total=8 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_735706117.pdb -s /var/tmp/to_scwrl_735706117.seq -o /var/tmp/from_scwrl_735706117.pdb > /var/tmp/scwrl_735706117.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_735706117.pdb Number of alignments=1 # Reading fragments from alignment file # Attempting to read fragment alignments from file 1m65A/T0440-1m65A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments # T0440 read from 1m65A/T0440-1m65A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1m65A read from 1m65A/T0440-1m65A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # found chain 1m65A in training set Warning: unaligning (T0440)G227 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE in next template residue (1m65A)N172 Warning: unaligning (T0440)P238 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE at template residue (1m65A)N172 Warning: unaligning (T0440)H260 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE in next template residue (1m65A)T195 Warning: unaligning (T0440)G261 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE at template residue (1m65A)T195 T0440 2 :KRDGHTHTEFC 1m65A 3 :PVDLHMHTVAS T0440 14 :HGTHDDVEEMVLKAIELDFDEYSIVEHAPLSSEFMKNTA 1m65A 14 :THAYSTLSDYIAQAKQKGIKLFAITDHGPDMEDAPHHWH T0440 58 :VTTASMA 1m65A 53 :FINMRIW T0440 83 :ASDLLIHIGFEVDYLIG 1m65A 63 :VDGVGILRGIEANIKNV T0440 101 :EDFTRD 1m65A 86 :SGKMFD T0440 114 :QTDDGVLSLHFLEGQGGFRS 1m65A 92 :SLDLIIAGFHEPVFAPHDKA T0440 162 :GVKQSIEADLGLFKPRRMGHIS 1m65A 112 :TNTQAMIATIASGNVHIISHPG T0440 189 :QQFFGEDTS 1m65A 134 :NPKYEIDVK T0440 209 :VILALVKKRDYELDFNTA 1m65A 143 :AVAEAAAKHQVALEINNS T0440 239 :PKKIVTLASELQIPFVYGSDS 1m65A 173 :CREVAAAVRDAGGWVALGSDS T0440 262 :VQDIG 1m65A 196 :AFTMG T0440 268 :GYSTYC 1m65A 201 :EFEECL Number of specific fragments extracted= 12 number of extra gaps= 1 total=20 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_2124182486.pdb -s /var/tmp/to_scwrl_2124182486.seq -o /var/tmp/from_scwrl_2124182486.pdb > /var/tmp/scwrl_2124182486.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_2124182486.pdb Number of alignments=2 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2hnhA/T0440-2hnhA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2hnhA expands to /projects/compbio/data/pdb/2hnh.pdb.gz 2hnhA:Skipped atom 2290, because occupancy 0.5 <= existing 0.500 in 2hnhA Skipped atom 2292, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2294, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2296, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2298, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2300, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2302, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2304, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2306, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2308, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2310, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2576, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2580, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2582, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2584, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2586, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2588, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2647, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2651, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2653, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2655, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2657, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 2659, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3020, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3024, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3026, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3028, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3030, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3032, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3235, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3237, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3239, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3241, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3243, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 3245, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 4037, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 4041, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 4043, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 4045, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 4047, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 4049, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5198, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5202, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5204, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5206, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5208, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5210, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5212, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5720, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5724, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5726, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5728, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 5730, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6034, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6038, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6040, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6042, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6044, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6046, because occupancy 0.500 <= existing 0.500 in 2hnhA Skipped atom 6048, because occupancy 0.500 <= existing 0.500 in 2hnhA # T0440 read from 2hnhA/T0440-2hnhA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2hnhA read from 2hnhA/T0440-2hnhA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2hnhA to template set # found chain 2hnhA in template set Warning: unaligning (T0440)M65 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE in next template residue (2hnhA)N71 Warning: unaligning (T0440)S66 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE at template residue (2hnhA)N71 T0440 1 :M 2hnhA 1 :M T0440 2 :KRDGHTHTEFC 2hnhA 6 :FVHLRVHSDYS T0440 13 :PHGT 2hnhA 19 :DGLA T0440 19 :DVEEMVLKAIELDFDEYSIVEHAPL 2hnhA 23 :KTAPLVKKAAALGMPALAITDFTNL T0440 44 :SSEFMKNTAGDKEAVTTASMA 2hnhA 49 :GLVKFYGAGHGAGIKPIVGAD T0440 67 :D 2hnhA 72 :V T0440 68 :LPYYFKKMNHIK 2hnhA 613 :SRGMKDLIKRLQ T0440 82 :YA 2hnhA 625 :PD T0440 85 :DLLIHIGFEVDYLIGYED 2hnhA 627 :CFEDMIALVALFRPGPLQ T0440 103 :FTRDFLNEYGPQT 2hnhA 647 :MVDNFIDRKHGRE T0440 128 :QGGFRSIDFSAEDYNEGI 2hnhA 660 :EISYPDVQWQHESLKPVL T0440 146 :VQFYGGFEQA 2hnhA 732 :EKNGINAELA T0440 157 :LAYLEGVKQSIE 2hnhA 742 :MKIFDLVEKFAG T0440 172 :GLFKPRRMGHISLCQKF 2hnhA 754 :YGFNKSHSAAYALVSYQ T0440 189 :QQ 2hnhA 792 :DN T0440 204 :MEKFRVILALVKKRDYEL 2hnhA 794 :TEKVVGLVDECWRMGLKI T0440 223 :FNTAGLFKPLCG 2hnhA 831 :IVYGIGAIKGVG T0440 240 :KKIVTLASEL 2hnhA 843 :EGPIEAIIEA Number of specific fragments extracted= 18 number of extra gaps= 1 total=38 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_988056266.pdb -s /var/tmp/to_scwrl_988056266.seq -o /var/tmp/from_scwrl_988056266.pdb > /var/tmp/scwrl_988056266.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_988056266.pdb Number of alignments=3 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2hpiA/T0440-2hpiA-t04-global-adpstyle1.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2hpiA expands to /projects/compbio/data/pdb/2hpi.pdb.gz 2hpiA:# T0440 read from 2hpiA/T0440-2hpiA-t04-global-adpstyle1.a2m # 2hpiA read from 2hpiA/T0440-2hpiA-t04-global-adpstyle1.a2m # adding 2hpiA to template set # found chain 2hpiA in template set Warning: unaligning (T0440)P69 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE in next template residue (2hpiA)K1094 Warning: unaligning (T0440)A83 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE at template residue (2hpiA)K1094 Warning: unaligning (T0440)D95 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE at template residue (2hpiA)R1112 Warning: unaligning (T0440)A138 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE in next template residue (2hpiA)A1146 Warning: unaligning (T0440)D140 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE at template residue (2hpiA)A1146 Warning: unaligning (T0440)E220 because last residue in template chain is (2hpiA)F1205 T0440 2 :KRDGHTHTEFC 2hpiA 7 :FAHLHQHTQFS T0440 13 :PHGT 2hpiA 20 :DGAA T0440 19 :DVEEMVLKAIEL 2hpiA 24 :KLQDLLKWVKET T0440 31 :DFDEYSIVEHAPL 2hpiA 38 :EDPALAMTDHGNL T0440 44 :SSEFMKNTAGDKEAVTTASMAMSD 2hpiA 52 :GAVEFYKKATAMGVKPIIGYEAYV T0440 68 :L 2hpiA 1079 :V T0440 84 :SDLLIHI 2hpiA 1095 :EDIPLLV T0440 96 :YLIGYEDFTRDFLNEYG 2hpiA 1113 :VLAQAVWTLEEVLEAPK T0440 124 :FLEGQGGFRSIDFS 2hpiA 1130 :ALEVEVDHALLDEK T0440 141 :YNEGIVQFYGGFEQAQLAYLEGVKQSIEADLGLFK 2hpiA 1147 :RLKSLLDEHPGSLPVYLRVLGPFGEALFALREVRV T0440 178 :RMGHISLCQKFQQFFGED 2hpiA 1182 :GEEALGLLEAEGYRAYLV T0440 215 :KKRDY 2hpiA 1200 :PDREV Number of specific fragments extracted= 12 number of extra gaps= 0 total=50 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_1826987185.pdb -s /var/tmp/to_scwrl_1826987185.seq -o /var/tmp/from_scwrl_1826987185.pdb > /var/tmp/scwrl_1826987185.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1826987185.pdb Number of alignments=4 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2gzxA/T0440-2gzxA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2gzxA expands to /projects/compbio/data/pdb/2gzx.pdb.gz 2gzxA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0440 read from 2gzxA/T0440-2gzxA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2gzxA read from 2gzxA/T0440-2gzxA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2gzxA to template set # found chain 2gzxA in template set Warning: unaligning (T0440)K2 because first residue in template chain is (2gzxA)L2 Warning: unaligning (T0440)G180 because of BadResidue code BAD_PEPTIDE in next template residue (2gzxA)E92 T0440 3 :RDGHTHTEF 2gzxA 3 :IDTHVHLND T0440 14 :HGTHDDVEEMVLKAIELDFDEYSIVEHA 2gzxA 12 :EQYDDDLSEVITRAREAGVDRMFVVGFN T0440 69 :PYYFKKMNHIKK 2gzxA 40 :KSTIERAMKLID T0440 112 :GPQTDDGVLSLHFLEGQ 2gzxA 52 :EYDFLYGIIGWHPVDAI T0440 135 :DFSAED 2gzxA 69 :DFTEEH T0440 164 :KQSIEADLGLFKPRRM 2gzxA 75 :LEWIESLAQHPKVIGI T0440 192 :FGEDT 2gzxA 97 :YHWDK T0440 198 :DFSEEVMEKFRVILALVKKRDYELDFNTAG 2gzxA 102 :SPADVQKEVFRKQIALAKRLKLPIIIHNRE T0440 238 :PPKKIVTLASELQI 2gzxA 132 :ATQDCIDILLEEHA T0440 252 :PFVYGSDSHGVQDI 2gzxA 149 :GGIMHSFSGSPEIA Number of specific fragments extracted= 10 number of extra gaps= 1 total=60 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_1232483201.pdb -s /var/tmp/to_scwrl_1232483201.seq -o /var/tmp/from_scwrl_1232483201.pdb > /var/tmp/scwrl_1232483201.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1232483201.pdb Number of alignments=5 # Reading fragments from alignment file # Attempting to read fragment alignments from file 1zzmA/T0440-1zzmA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 1zzmA expands to /projects/compbio/data/pdb/1zzm.pdb.gz 1zzmA:# T0440 read from 1zzmA/T0440-1zzmA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1zzmA read from 1zzmA/T0440-1zzmA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 1zzmA to template set # found chain 1zzmA in template set Warning: unaligning (T0440)H123 because of BadResidue code BAD_PEPTIDE in next template residue (1zzmA)E97 Warning: unaligning (T0440)F124 because of BadResidue code BAD_PEPTIDE at template residue (1zzmA)E97 T0440 1 :M 1zzmA 1 :M T0440 2 :KRDGHTHTEFCPHGT 1zzmA 5 :FIDTHCHFDFPPFSG T0440 19 :DVEEMVLKAIELDFDEYSIVEHAPLSSEFMKNTAGDKE 1zzmA 20 :DEEASLQRAAQAGVGKIIVPATEAENFARVLALAENYQ T0440 57 :AVTTASMAMSDLPY 1zzmA 59 :LYAALGLHPGMLEK T0440 96 :YLIGYEDFTRDFLNE 1zzmA 73 :HSDVSLEQLQQALER T0440 115 :TDDGVLSL 1zzmA 88 :RPAKVVAV T0440 125 :LEGQGG 1zzmA 98 :IGLDLF T0440 171 :LGLFK 1zzmA 104 :GDDPQ T0440 200 :SEEVMEKFRVILALVKKRDYELDFNTAG 1zzmA 109 :FERQQWLLDEQLKLAKRYDLPVILHSRR T0440 238 :PPKKIVTLASELQI 1zzmA 137 :THDKLAMHLKRHDL T0440 252 :PFVYG 1zzmA 153 :TGVVH Number of specific fragments extracted= 11 number of extra gaps= 1 total=71 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_892175383.pdb -s /var/tmp/to_scwrl_892175383.seq -o /var/tmp/from_scwrl_892175383.pdb > /var/tmp/scwrl_892175383.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_892175383.pdb Number of alignments=6 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2hqaA/T0440-2hqaA-t04-global-adpstyle1.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2hqaA expands to /projects/compbio/data/pdb/2hqa.pdb.gz 2hqaA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0440 read from 2hqaA/T0440-2hqaA-t04-global-adpstyle1.a2m # 2hqaA read from 2hqaA/T0440-2hqaA-t04-global-adpstyle1.a2m # adding 2hqaA to template set # found chain 2hqaA in template set Warning: unaligning (T0440)M65 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE in next template residue (2hqaA)N71 Warning: unaligning (T0440)S66 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE at template residue (2hqaA)N71 Warning: unaligning (T0440)H77 because of BadResidue code BAD_PEPTIDE in next template residue (2hqaA)I736 Warning: unaligning (T0440)I78 because of BadResidue code BAD_PEPTIDE at template residue (2hqaA)I736 Warning: unaligning (T0440)K164 because of BadResidue code BAD_PEPTIDE in next template residue (2hqaA)H822 Warning: unaligning (T0440)Q165 because of BadResidue code BAD_PEPTIDE at template residue (2hqaA)H822 Warning: unaligning (T0440)E205 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE in next template residue (2hqaA)Y858 Warning: unaligning (T0440)K206 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE at template residue (2hqaA)Y858 Warning: unaligning (T0440)F207 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE at template residue (2hqaA)F859 Warning: unaligning (T0440)T236 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE in next template residue (2hqaA)K873 Warning: unaligning (T0440)Y237 because of BadResidue code NON_PLANAR_PEPTIDE+BAD_PEPTIDE at template residue (2hqaA)K873 Warning: unaligning (T0440)S259 because of BadResidue code BAD_PEPTIDE in next template residue (2hqaA)L891 Warning: unaligning (T0440)H260 because of BadResidue code BAD_PEPTIDE at template residue (2hqaA)L891 T0440 2 :KRDGHTHTEFC 2hqaA 6 :FVHLRVHSDYS T0440 13 :PHGT 2hqaA 19 :DGLA T0440 19 :DVEEMVLKAIELDFDEYSIVEHAPL 2hqaA 23 :KTAPLVKKAAALGMPALAITDFTNL T0440 44 :SSEFMKNTAGDKEAVTTASMA 2hqaA 49 :GLVKFYGAGHGAGIKPIVGAD T0440 67 :D 2hqaA 72 :V T0440 68 :LPYYFKKMN 2hqaA 726 :VFAEGAEKN T0440 79 :KKKYASDLLIHIGFEVDYL 2hqaA 737 :NAELAMKIFDLVEKFAGYG T0440 98 :IGYEDFTRDFLNE 2hqaA 757 :NKSHSAAYALVSY T0440 115 :TDDGVLSLHFLEGQGGFRSIDFSAEDYNEGIVQFYG 2hqaA 770 :QTLWLKAHYPAEFMAAVMTADMDNTEKVVGLVDECW T0440 151 :GFEQAQLAYLEGV 2hqaA 808 :GLKILPPDINSGL T0440 166 :SIE 2hqaA 823 :FHV T0440 171 :LGLFK 2hqaA 826 :NDDGE T0440 178 :RMGHISLCQKFQQFFGED 2hqaA 831 :IVYGIGAIKGVGEGPIEA T0440 197 :SDFSEEVM 2hqaA 849 :IIEARNKG T0440 208 :RVILALVKKR 2hqaA 860 :RELFDLCART T0440 234 :GE 2hqaA 870 :DT T0440 238 :PPKKIVT 2hqaA 874 :LNRRVLE T0440 250 :QIPFVYGSD 2hqaA 881 :KLIMSGAFD T0440 261 :GVQDIG 2hqaA 892 :GPHRAA T0440 267 :RGYSTYCQK 2hqaA 900 :NSLGDALKA Number of specific fragments extracted= 20 number of extra gaps= 6 total=91 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_526774798.pdb -s /var/tmp/to_scwrl_526774798.seq -o /var/tmp/from_scwrl_526774798.pdb > /var/tmp/scwrl_526774798.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_526774798.pdb Number of alignments=7 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2hk0A/T0440-2hk0A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2hk0A expands to /projects/compbio/data/pdb/2hk0.pdb.gz 2hk0A:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0440 read from 2hk0A/T0440-2hk0A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2hk0A read from 2hk0A/T0440-2hk0A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2hk0A to template set # found chain 2hk0A in template set Warning: unaligning (T0440)K2 because first residue in template chain is (2hk0A)M1 T0440 3 :RDGHTHTEFC 2hk0A 2 :KHGIYYSYWE T0440 14 :HGTHDDVEEMVLKAIELDFDEYSIVEH 2hk0A 12 :HEWSAKFGPYIEKVAKLGFDIIEVAAH T0440 46 :EFMKNTAG 2hk0A 39 :HINEYSDA T0440 67 :DLPYYFKKMNH 2hk0A 47 :ELATIRKSAKD T0440 84 :SDLLIHIGF 2hk0A 58 :NGIILTAGI T0440 126 :EGQGGFRS 2hk0A 70 :KTKNLSSE T0440 152 :FEQAQLAYLEGVKQSIEADLG 2hk0A 78 :DAAVRAAGKAFFERTLSNVAK T0440 174 :FKPRRMG 2hk0A 99 :LDIHTIG T0440 186 :QKFQ 2hk0A 109 :HSYW T0440 191 :FFGEDTSDFSEEVMEKFRVILA 2hk0A 113 :PIDYSQPVDKAGDYARGVEGIN T0440 213 :LVKKRDYELDFNTAGLFKP 2hk0A 139 :FANDLGINLCIEVLNRFEN T0440 234 :GETYPPKKIVTLASELQ 2hk0A 158 :HVLNTAAEGVAFVKDVG T0440 251 :IPFVYG 2hk0A 178 :VKVMLD Number of specific fragments extracted= 13 number of extra gaps= 0 total=104 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_814891514.pdb -s /var/tmp/to_scwrl_814891514.seq -o /var/tmp/from_scwrl_814891514.pdb > /var/tmp/scwrl_814891514.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_814891514.pdb Number of alignments=8 # Reading fragments from alignment file # Attempting to read fragment alignments from file 1el3A/T0440-1el3A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 1el3A expands to /projects/compbio/data/pdb/1el3.pdb.gz 1el3A:# T0440 read from 1el3A/T0440-1el3A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1el3A read from 1el3A/T0440-1el3A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 1el3A to template set # found chain 1el3A in template set T0440 16 :THDDVEEMVLKAIELDFDEYS 1el3A 23 :PPGQVTEAVKVAIDVGYRHID T0440 61 :ASMAMSDLPYYFKKMNHIKKK 1el3A 44 :CAHVYQNENEVGVAIQEKLRE T0440 84 :SDLL 1el3A 65 :QVVK T0440 88 :IHIGFEVDYLIGYEDFTRDFLNE 1el3A 72 :LFIVSKLWCTYHEKGLVKGACQK T0440 111 :YGPQTDDGVLS 1el3A 100 :KLDYLDLYLIH T0440 124 :FL 1el3A 111 :WP T0440 126 :EGQGGFRSIDFSA 1el3A 117 :PGKEFFPLDESGN T0440 149 :YGGFEQAQLAYL 1el3A 130 :VVPSDTNILDTW T0440 165 :QSIEADLGLFKPRRMGHIS 1el3A 142 :AAMEELVDEGLVKAIGISN T0440 192 :FG 1el3A 161 :FN T0440 208 :RVILALVKKRD 1el3A 163 :HLQVEMILNKP T0440 219 :YELDFNTAGLFK 1el3A 180 :AVNQIECHPYLT T0440 239 :PKKIVTLASELQIPFVYGS 1el3A 192 :QEKLIQYCQSKGIVVTAYS Number of specific fragments extracted= 13 number of extra gaps= 0 total=117 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_950884241.pdb -s /var/tmp/to_scwrl_950884241.seq -o /var/tmp/from_scwrl_950884241.pdb > /var/tmp/scwrl_950884241.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_950884241.pdb Number of alignments=9 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2pgfA/T0440-2pgfA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 2pgfA expands to /projects/compbio/data/pdb/2pgf.pdb.gz 2pgfA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 185, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 187, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 189, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 191, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 193, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 195, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 197, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 199, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 201, because occupancy 0.300 <= existing 0.700 in 2pgfA Skipped atom 235, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 237, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 239, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 241, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 243, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 245, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 247, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 249, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 251, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 873, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 875, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 877, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 879, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 881, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 883, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 885, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 887, because occupancy 0.500 <= existing 0.500 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 1143, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1145, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1147, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1149, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1151, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1153, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1155, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1157, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1293, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 1295, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 1297, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 1299, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 1301, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 1303, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 1305, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 1460, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1462, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1464, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1466, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1468, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1470, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1472, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1474, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1476, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1713, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1715, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1717, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1719, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1721, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1723, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1725, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1727, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 1729, because occupancy 0.500 <= existing 0.500 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2863, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2865, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2867, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2869, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2871, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2873, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2875, because occupancy 0.400 <= existing 0.600 in 2pgfA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Skipped atom 2877, because occupancy 0.400 <= existing 0.600 in 2pgfA Skipped atom 2952, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2954, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2956, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2958, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2960, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2962, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2964, because occupancy 0.500 <= existing 0.500 in 2pgfA Skipped atom 2966, because occupancy 0.500 <= existing 0.500 in 2pgfA # T0440 read from 2pgfA/T0440-2pgfA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2pgfA read from 2pgfA/T0440-2pgfA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2pgfA to template set # found chain 2pgfA in template set T0440 15 :GTHDDVEEMVLKA 2pgfA 100 :HDYEVIEDLAKHA T0440 28 :IELDFDEYSIVEHAPLSSEFMKNTAG 2pgfA 117 :YKEGVVLMEFRYSPTFVAFKYNLDIE T0440 66 :SDLPYYFKKMNHIKKKYASDLLIHIGFEVDYLIG 2pgfA 143 :LIHQAIVKGIKEVVELLDHKIHVALMCIGDTGHE T0440 100 :YEDFTRDFLNEYGPQTDDGVLSLHFLEGQGG 2pgfA 179 :NIKASADFCLKHKADFVGFDHGGHEVDLKEY T0440 153 :EQAQLAYLE 2pgfA 210 :KEIFDYVRE T0440 165 :QSIEADLGLFKPRRMGHISLCQ 2pgfA 237 :NTLYSAIQVLKVERIGHGIRVA T0440 190 :Q 2pgfA 259 :E T0440 200 :SEEV 2pgfA 260 :SQEL T0440 211 :LALVKKRDYELDFN 2pgfA 264 :IDMVKEKNILLEVC T0440 228 :LFKP 2pgfA 283 :LLKN T0440 233 :CG 2pgfA 287 :AK T0440 235 :ETYPPKKIV 2pgfA 291 :DTHPIRQLY T0440 248 :ELQIPFVYGSD 2pgfA 300 :DAGVKVSVNSD Number of specific fragments extracted= 13 number of extra gaps= 0 total=130 # request to SCWRL produces command: ulimit -t 248 ; scwrl3 -i /var/tmp/to_scwrl_778109374.pdb -s /var/tmp/to_scwrl_778109374.seq -o /var/tmp/from_scwrl_778109374.pdb > /var/tmp/scwrl_778109374.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_778109374.pdb Number of alignments=10 # command:Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 1.295 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 1 total_weight= 19110.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 2 total_weight= 19110.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 3 total_weight= 19110.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 4 total_weight= 19110.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 5 total_weight= 19110.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.908 rmsd (weighted)= 5.641 (unweighted)= 56.611 superimposing iter= 1 total_weight= 7506.966 rmsd (weighted)= 1.962 (unweighted)= 56.604 superimposing iter= 2 total_weight= 2825.166 rmsd (weighted)= 1.314 (unweighted)= 56.696 superimposing iter= 3 total_weight= 1636.663 rmsd (weighted)= 1.161 (unweighted)= 56.817 superimposing iter= 4 total_weight= 1560.585 rmsd (weighted)= 1.055 (unweighted)= 56.925 superimposing iter= 5 total_weight= 1505.566 rmsd (weighted)= 0.979 (unweighted)= 57.006 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.974 rmsd (weighted)= 27.906 (unweighted)= 50.105 superimposing iter= 1 total_weight= 3000.259 rmsd (weighted)= 18.765 (unweighted)= 51.519 superimposing iter= 2 total_weight= 1982.623 rmsd (weighted)= 15.671 (unweighted)= 52.645 superimposing iter= 3 total_weight= 1665.099 rmsd (weighted)= 14.448 (unweighted)= 53.134 superimposing iter= 4 total_weight= 1507.458 rmsd (weighted)= 14.056 (unweighted)= 53.330 superimposing iter= 5 total_weight= 1448.195 rmsd (weighted)= 13.966 (unweighted)= 53.414 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.739 rmsd (weighted)= 30.468 (unweighted)= 69.611 superimposing iter= 1 total_weight= 2176.447 rmsd (weighted)= 20.888 (unweighted)= 69.808 superimposing iter= 2 total_weight= 1437.317 rmsd (weighted)= 17.814 (unweighted)= 70.060 superimposing iter= 3 total_weight= 1303.467 rmsd (weighted)= 16.031 (unweighted)= 70.330 superimposing iter= 4 total_weight= 1220.779 rmsd (weighted)= 14.984 (unweighted)= 70.557 superimposing iter= 5 total_weight= 1150.578 rmsd (weighted)= 14.474 (unweighted)= 70.743 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.779 rmsd (weighted)= 9.593 (unweighted)= 73.708 superimposing iter= 1 total_weight= 3882.780 rmsd (weighted)= 4.974 (unweighted)= 74.119 superimposing iter= 2 total_weight= 1662.967 rmsd (weighted)= 4.092 (unweighted)= 74.097 superimposing iter= 3 total_weight= 1304.107 rmsd (weighted)= 3.817 (unweighted)= 74.028 superimposing iter= 4 total_weight= 1236.661 rmsd (weighted)= 3.663 (unweighted)= 73.964 superimposing iter= 5 total_weight= 1211.983 rmsd (weighted)= 3.554 (unweighted)= 73.909 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.726 rmsd (weighted)= 10.735 (unweighted)= 76.138 superimposing iter= 1 total_weight= 4032.789 rmsd (weighted)= 5.243 (unweighted)= 76.517 superimposing iter= 2 total_weight= 1528.860 rmsd (weighted)= 4.342 (unweighted)= 76.657 superimposing iter= 3 total_weight= 1137.439 rmsd (weighted)= 4.182 (unweighted)= 76.727 superimposing iter= 4 total_weight= 1067.770 rmsd (weighted)= 4.158 (unweighted)= 76.770 superimposing iter= 5 total_weight= 1054.956 rmsd (weighted)= 4.158 (unweighted)= 76.798 Debug: superimposing conformation 6 on the average so far superimposing iter= 0 total_weight= 1.066 rmsd (weighted)= 27.984 (unweighted)= 65.855 superimposing iter= 1 total_weight= 4029.788 rmsd (weighted)= 16.880 (unweighted)= 65.835 superimposing iter= 2 total_weight= 2211.642 rmsd (weighted)= 14.050 (unweighted)= 66.021 superimposing iter= 3 total_weight= 1785.570 rmsd (weighted)= 13.110 (unweighted)= 66.175 superimposing iter= 4 total_weight= 1634.828 rmsd (weighted)= 12.808 (unweighted)= 66.278 superimposing iter= 5 total_weight= 1591.082 rmsd (weighted)= 12.690 (unweighted)= 66.346 Debug: superimposing conformation 7 on the average so far superimposing iter= 0 total_weight= 0.861 rmsd (weighted)= 8.555 (unweighted)= 101.355 superimposing iter= 1 total_weight= 2783.017 rmsd (weighted)= 5.645 (unweighted)= 101.044 superimposing iter= 2 total_weight= 1698.825 rmsd (weighted)= 4.815 (unweighted)= 100.841 superimposing iter= 3 total_weight= 1533.351 rmsd (weighted)= 4.346 (unweighted)= 100.669 superimposing iter= 4 total_weight= 1399.996 rmsd (weighted)= 4.112 (unweighted)= 100.524 superimposing iter= 5 total_weight= 1328.867 rmsd (weighted)= 3.996 (unweighted)= 100.406 Debug: superimposing conformation 8 on the average so far superimposing iter= 0 total_weight= 0.907 rmsd (weighted)= 7.945 (unweighted)= 53.715 superimposing iter= 1 total_weight= 3251.679 rmsd (weighted)= 4.847 (unweighted)= 53.925 superimposing iter= 2 total_weight= 2101.573 rmsd (weighted)= 3.742 (unweighted)= 54.133 superimposing iter= 3 total_weight= 1753.889 rmsd (weighted)= 3.208 (unweighted)= 54.296 superimposing iter= 4 total_weight= 1577.753 rmsd (weighted)= 2.916 (unweighted)= 54.407 superimposing iter= 5 total_weight= 1489.223 rmsd (weighted)= 2.735 (unweighted)= 54.461 Debug: superimposing conformation 9 on the average so far superimposing iter= 0 total_weight= 0.932 rmsd (weighted)= 8.842 (unweighted)= 69.370 superimposing iter= 1 total_weight= 5226.173 rmsd (weighted)= 4.081 (unweighted)= 69.054 superimposing iter= 2 total_weight= 2161.386 rmsd (weighted)= 3.199 (unweighted)= 68.921 superimposing iter= 3 total_weight= 1555.253 rmsd (weighted)= 2.995 (unweighted)= 68.895 superimposing iter= 4 total_weight= 1428.183 rmsd (weighted)= 2.934 (unweighted)= 68.909 superimposing iter= 5 total_weight= 1399.407 rmsd (weighted)= 2.903 (unweighted)= 68.939 Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 1.295 rmsd (weighted)= 10.265 (unweighted)= 44.364 superimposing iter= 1 total_weight= 5417.429 rmsd (weighted)= 5.842 (unweighted)= 44.512 superimposing iter= 2 total_weight= 2602.625 rmsd (weighted)= 4.951 (unweighted)= 44.565 superimposing iter= 3 total_weight= 2013.398 rmsd (weighted)= 4.787 (unweighted)= 44.611 superimposing iter= 4 total_weight= 1937.688 rmsd (weighted)= 4.722 (unweighted)= 44.654 superimposing iter= 5 total_weight= 1943.623 rmsd (weighted)= 4.655 (unweighted)= 44.693 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.971 rmsd (weighted)= 9.075 (unweighted)= 31.288 superimposing iter= 1 total_weight= 3430.589 rmsd (weighted)= 5.705 (unweighted)= 31.768 superimposing iter= 2 total_weight= 1708.065 rmsd (weighted)= 5.153 (unweighted)= 31.995 superimposing iter= 3 total_weight= 1573.755 rmsd (weighted)= 4.863 (unweighted)= 32.095 superimposing iter= 4 total_weight= 1564.317 rmsd (weighted)= 4.610 (unweighted)= 32.127 superimposing iter= 5 total_weight= 1546.777 rmsd (weighted)= 4.397 (unweighted)= 32.129 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 1.132 rmsd (weighted)= 20.098 (unweighted)= 32.264 superimposing iter= 1 total_weight= 3673.174 rmsd (weighted)= 13.088 (unweighted)= 32.990 superimposing iter= 2 total_weight= 2187.464 rmsd (weighted)= 11.323 (unweighted)= 33.291 superimposing iter= 3 total_weight= 1807.082 rmsd (weighted)= 10.827 (unweighted)= 33.411 superimposing iter= 4 total_weight= 1700.806 rmsd (weighted)= 10.683 (unweighted)= 33.469 superimposing iter= 5 total_weight= 1675.728 rmsd (weighted)= 10.625 (unweighted)= 33.503 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.878 rmsd (weighted)= 23.951 (unweighted)= 58.770 superimposing iter= 1 total_weight= 2318.783 rmsd (weighted)= 17.392 (unweighted)= 59.489 superimposing iter= 2 total_weight= 1638.162 rmsd (weighted)= 15.158 (unweighted)= 60.031 superimposing iter= 3 total_weight= 1514.304 rmsd (weighted)= 13.816 (unweighted)= 60.511 superimposing iter= 4 total_weight= 1457.529 rmsd (weighted)= 12.918 (unweighted)= 60.856 superimposing iter= 5 total_weight= 1389.914 rmsd (weighted)= 12.403 (unweighted)= 61.086 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.827 rmsd (weighted)= 8.468 (unweighted)= 54.846 superimposing iter= 1 total_weight= 2732.760 rmsd (weighted)= 5.540 (unweighted)= 55.239 superimposing iter= 2 total_weight= 1455.018 rmsd (weighted)= 5.031 (unweighted)= 55.513 superimposing iter= 3 total_weight= 1355.590 rmsd (weighted)= 4.739 (unweighted)= 55.685 superimposing iter= 4 total_weight= 1340.664 rmsd (weighted)= 4.492 (unweighted)= 55.769 superimposing iter= 5 total_weight= 1325.146 rmsd (weighted)= 4.286 (unweighted)= 55.794 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.802 rmsd (weighted)= 11.085 (unweighted)= 54.718 superimposing iter= 1 total_weight= 3263.839 rmsd (weighted)= 6.469 (unweighted)= 54.731 superimposing iter= 2 total_weight= 1503.069 rmsd (weighted)= 5.668 (unweighted)= 54.765 superimposing iter= 3 total_weight= 1255.947 rmsd (weighted)= 5.445 (unweighted)= 54.804 superimposing iter= 4 total_weight= 1205.360 rmsd (weighted)= 5.343 (unweighted)= 54.829 superimposing iter= 5 total_weight= 1191.497 rmsd (weighted)= 5.276 (unweighted)= 54.839 Debug: superimposing conformation 6 on the average so far superimposing iter= 0 total_weight= 1.245 rmsd (weighted)= 19.975 (unweighted)= 45.431 superimposing iter= 1 total_weight= 4266.518 rmsd (weighted)= 12.824 (unweighted)= 45.372 superimposing iter= 2 total_weight= 2162.015 rmsd (weighted)= 11.757 (unweighted)= 45.511 superimposing iter= 3 total_weight= 1905.926 rmsd (weighted)= 11.505 (unweighted)= 45.631 superimposing iter= 4 total_weight= 1867.723 rmsd (weighted)= 11.380 (unweighted)= 45.717 superimposing iter= 5 total_weight= 1850.652 rmsd (weighted)= 11.310 (unweighted)= 45.775 Debug: superimposing conformation 7 on the average so far superimposing iter= 0 total_weight= 0.930 rmsd (weighted)= 8.691 (unweighted)= 79.041 superimposing iter= 1 total_weight= 3406.599 rmsd (weighted)= 5.415 (unweighted)= 79.141 superimposing iter= 2 total_weight= 1702.464 rmsd (weighted)= 4.838 (unweighted)= 79.187 superimposing iter= 3 total_weight= 1473.360 rmsd (weighted)= 4.659 (unweighted)= 79.214 superimposing iter= 4 total_weight= 1412.880 rmsd (weighted)= 4.585 (unweighted)= 79.228 superimposing iter= 5 total_weight= 1391.785 rmsd (weighted)= 4.547 (unweighted)= 79.234 Debug: superimposing conformation 8 on the average so far superimposing iter= 0 total_weight= 0.929 rmsd (weighted)= 8.245 (unweighted)= 32.810 superimposing iter= 1 total_weight= 3424.206 rmsd (weighted)= 5.079 (unweighted)= 33.317 superimposing iter= 2 total_weight= 1755.341 rmsd (weighted)= 4.447 (unweighted)= 33.539 superimposing iter= 3 total_weight= 1540.614 rmsd (weighted)= 4.171 (unweighted)= 33.666 superimposing iter= 4 total_weight= 1470.105 rmsd (weighted)= 4.009 (unweighted)= 33.741 superimposing iter= 5 total_weight= 1424.438 rmsd (weighted)= 3.915 (unweighted)= 33.782 Debug: superimposing conformation 9 on the average so far superimposing iter= 0 total_weight= 0.986 rmsd (weighted)= 8.958 (unweighted)= 43.580 superimposing iter= 1 total_weight= 3844.824 rmsd (weighted)= 5.307 (unweighted)= 43.164 superimposing iter= 2 total_weight= 1968.066 rmsd (weighted)= 4.521 (unweighted)= 43.045 superimposing iter= 3 total_weight= 1572.821 rmsd (weighted)= 4.327 (unweighted)= 43.005 superimposing iter= 4 total_weight= 1482.769 rmsd (weighted)= 4.268 (unweighted)= 42.993 superimposing iter= 5 total_weight= 1461.426 rmsd (weighted)= 4.241 (unweighted)= 42.991 Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 1.295 rmsd (weighted)= 10.904 (unweighted)= 44.378 superimposing iter= 1 total_weight= 5425.455 rmsd (weighted)= 6.181 (unweighted)= 44.491 superimposing iter= 2 total_weight= 2650.628 rmsd (weighted)= 5.176 (unweighted)= 44.539 superimposing iter= 3 total_weight= 2073.599 rmsd (weighted)= 4.932 (unweighted)= 44.584 superimposing iter= 4 total_weight= 1930.441 rmsd (weighted)= 4.875 (unweighted)= 44.631 superimposing iter= 5 total_weight= 1916.060 rmsd (weighted)= 4.838 (unweighted)= 44.674 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.971 rmsd (weighted)= 9.619 (unweighted)= 30.891 superimposing iter= 1 total_weight= 3517.394 rmsd (weighted)= 5.931 (unweighted)= 31.480 superimposing iter= 2 total_weight= 1837.806 rmsd (weighted)= 5.154 (unweighted)= 31.751 superimposing iter= 3 total_weight= 1585.248 rmsd (weighted)= 4.844 (unweighted)= 31.877 superimposing iter= 4 total_weight= 1531.858 rmsd (weighted)= 4.641 (unweighted)= 31.931 superimposing iter= 5 total_weight= 1523.663 rmsd (weighted)= 4.463 (unweighted)= 31.954 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 1.132 rmsd (weighted)= 19.492 (unweighted)= 32.104 superimposing iter= 1 total_weight= 3777.719 rmsd (weighted)= 12.514 (unweighted)= 32.687 superimposing iter= 2 total_weight= 2198.811 rmsd (weighted)= 10.819 (unweighted)= 32.883 superimposing iter= 3 total_weight= 1782.782 rmsd (weighted)= 10.431 (unweighted)= 32.955 superimposing iter= 4 total_weight= 1699.336 rmsd (weighted)= 10.306 (unweighted)= 32.990 superimposing iter= 5 total_weight= 1673.851 rmsd (weighted)= 10.257 (unweighted)= 33.023 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.878 rmsd (weighted)= 23.309 (unweighted)= 58.845 superimposing iter= 1 total_weight= 2305.524 rmsd (weighted)= 16.995 (unweighted)= 59.421 superimposing iter= 2 total_weight= 1628.150 rmsd (weighted)= 14.882 (unweighted)= 59.886 superimposing iter= 3 total_weight= 1499.263 rmsd (weighted)= 13.653 (unweighted)= 60.323 superimposing iter= 4 total_weight= 1444.507 rmsd (weighted)= 12.834 (unweighted)= 60.654 superimposing iter= 5 total_weight= 1393.048 rmsd (weighted)= 12.324 (unweighted)= 60.880 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.827 rmsd (weighted)= 8.641 (unweighted)= 55.515 superimposing iter= 1 total_weight= 2912.969 rmsd (weighted)= 5.457 (unweighted)= 55.831 superimposing iter= 2 total_weight= 1516.884 rmsd (weighted)= 4.843 (unweighted)= 56.084 superimposing iter= 3 total_weight= 1377.049 rmsd (weighted)= 4.517 (unweighted)= 56.239 superimposing iter= 4 total_weight= 1350.471 rmsd (weighted)= 4.258 (unweighted)= 56.317 superimposing iter= 5 total_weight= 1330.815 rmsd (weighted)= 4.049 (unweighted)= 56.344 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.802 rmsd (weighted)= 11.503 (unweighted)= 54.829 superimposing iter= 1 total_weight= 3266.164 rmsd (weighted)= 6.704 (unweighted)= 54.745 superimposing iter= 2 total_weight= 1527.197 rmsd (weighted)= 5.821 (unweighted)= 54.737 superimposing iter= 3 total_weight= 1267.340 rmsd (weighted)= 5.563 (unweighted)= 54.741 superimposing iter= 4 total_weight= 1208.846 rmsd (weighted)= 5.450 (unweighted)= 54.740 superimposing iter= 5 total_weight= 1188.735 rmsd (weighted)= 5.388 (unweighted)= 54.730 Debug: superimposing conformation 6 on the average so far superimposing iter= 0 total_weight= 1.245 rmsd (weighted)= 19.711 (unweighted)= 45.072 superimposing iter= 1 total_weight= 4190.205 rmsd (weighted)= 12.724 (unweighted)= 44.955 superimposing iter= 2 total_weight= 2215.470 rmsd (weighted)= 11.514 (unweighted)= 45.127 superimposing iter= 3 total_weight= 1923.275 rmsd (weighted)= 11.200 (unweighted)= 45.257 superimposing iter= 4 total_weight= 1853.936 rmsd (weighted)= 11.097 (unweighted)= 45.332 superimposing iter= 5 total_weight= 1833.116 rmsd (weighted)= 11.055 (unweighted)= 45.374 Debug: superimposing conformation 7 on the average so far superimposing iter= 0 total_weight= 0.930 rmsd (weighted)= 9.030 (unweighted)= 78.826 superimposing iter= 1 total_weight= 3432.085 rmsd (weighted)= 5.587 (unweighted)= 79.056 superimposing iter= 2 total_weight= 1737.011 rmsd (weighted)= 4.931 (unweighted)= 79.162 superimposing iter= 3 total_weight= 1482.056 rmsd (weighted)= 4.723 (unweighted)= 79.226 superimposing iter= 4 total_weight= 1417.805 rmsd (weighted)= 4.629 (unweighted)= 79.259 superimposing iter= 5 total_weight= 1391.805 rmsd (weighted)= 4.581 (unweighted)= 79.275 Debug: superimposing conformation 8 on the average so far superimposing iter= 0 total_weight= 0.929 rmsd (weighted)= 8.427 (unweighted)= 32.452 superimposing iter= 1 total_weight= 3443.793 rmsd (weighted)= 5.170 (unweighted)= 32.886 superimposing iter= 2 total_weight= 1694.116 rmsd (weighted)= 4.611 (unweighted)= 33.059 superimposing iter= 3 total_weight= 1498.657 rmsd (weighted)= 4.388 (unweighted)= 33.169 superimposing iter= 4 total_weight= 1455.907 rmsd (weighted)= 4.241 (unweighted)= 33.238 superimposing iter= 5 total_weight= 1434.613 rmsd (weighted)= 4.132 (unweighted)= 33.279 Debug: superimposing conformation 9 on the average so far superimposing iter= 0 total_weight= 0.986 rmsd (weighted)= 9.092 (unweighted)= 43.660 superimposing iter= 1 total_weight= 3841.736 rmsd (weighted)= 5.397 (unweighted)= 43.244 superimposing iter= 2 total_weight= 1948.979 rmsd (weighted)= 4.627 (unweighted)= 43.102 superimposing iter= 3 total_weight= 1551.845 rmsd (weighted)= 4.462 (unweighted)= 43.036 superimposing iter= 4 total_weight= 1475.778 rmsd (weighted)= 4.417 (unweighted)= 43.000 superimposing iter= 5 total_weight= 1458.227 rmsd (weighted)= 4.400 (unweighted)= 42.980 superimposing iter= 0 total_weight= 1.295 rmsd (weighted)= 10.994 (unweighted)= 44.385 superimposing iter= 1 total_weight= 5407.071 rmsd (weighted)= 6.245 (unweighted)= 44.491 superimposing iter= 2 total_weight= 2638.165 rmsd (weighted)= 5.241 (unweighted)= 44.542 superimposing iter= 3 total_weight= 2072.108 rmsd (weighted)= 4.995 (unweighted)= 44.589 superimposing iter= 4 total_weight= 1938.582 rmsd (weighted)= 4.928 (unweighted)= 44.636 superimposing iter= 5 total_weight= 1916.093 rmsd (weighted)= 4.893 (unweighted)= 44.681 superimposing iter= 0 total_weight= 0.971 rmsd (weighted)= 9.672 (unweighted)= 30.828 superimposing iter= 1 total_weight= 3501.573 rmsd (weighted)= 5.972 (unweighted)= 31.452 superimposing iter= 2 total_weight= 1850.507 rmsd (weighted)= 5.169 (unweighted)= 31.745 superimposing iter= 3 total_weight= 1587.178 rmsd (weighted)= 4.855 (unweighted)= 31.886 superimposing iter= 4 total_weight= 1523.898 rmsd (weighted)= 4.663 (unweighted)= 31.952 superimposing iter= 5 total_weight= 1519.157 rmsd (weighted)= 4.491 (unweighted)= 31.982 superimposing iter= 0 total_weight= 1.132 rmsd (weighted)= 19.388 (unweighted)= 32.062 superimposing iter= 1 total_weight= 3801.097 rmsd (weighted)= 12.415 (unweighted)= 32.615 superimposing iter= 2 total_weight= 2201.984 rmsd (weighted)= 10.732 (unweighted)= 32.786 superimposing iter= 3 total_weight= 1780.564 rmsd (weighted)= 10.354 (unweighted)= 32.850 superimposing iter= 4 total_weight= 1683.676 rmsd (weighted)= 10.273 (unweighted)= 32.896 superimposing iter= 5 total_weight= 1664.830 rmsd (weighted)= 10.249 (unweighted)= 32.933 superimposing iter= 0 total_weight= 0.878 rmsd (weighted)= 23.249 (unweighted)= 58.821 superimposing iter= 1 total_weight= 2313.373 rmsd (weighted)= 16.926 (unweighted)= 59.368 superimposing iter= 2 total_weight= 1629.109 rmsd (weighted)= 14.823 (unweighted)= 59.816 superimposing iter= 3 total_weight= 1496.660 rmsd (weighted)= 13.617 (unweighted)= 60.247 superimposing iter= 4 total_weight= 1438.372 rmsd (weighted)= 12.829 (unweighted)= 60.578 superimposing iter= 5 total_weight= 1396.742 rmsd (weighted)= 12.306 (unweighted)= 60.806 superimposing iter= 0 total_weight= 0.827 rmsd (weighted)= 8.685 (unweighted)= 55.598 superimposing iter= 1 total_weight= 2940.989 rmsd (weighted)= 5.453 (unweighted)= 55.904 superimposing iter= 2 total_weight= 1535.873 rmsd (weighted)= 4.807 (unweighted)= 56.151 superimposing iter= 3 total_weight= 1374.150 rmsd (weighted)= 4.487 (unweighted)= 56.300 superimposing iter= 4 total_weight= 1347.466 rmsd (weighted)= 4.232 (unweighted)= 56.373 superimposing iter= 5 total_weight= 1333.894 rmsd (weighted)= 4.016 (unweighted)= 56.396 superimposing iter= 0 total_weight= 0.802 rmsd (weighted)= 11.565 (unweighted)= 54.718 superimposing iter= 1 total_weight= 3283.828 rmsd (weighted)= 6.720 (unweighted)= 54.622 superimposing iter= 2 total_weight= 1528.793 rmsd (weighted)= 5.828 (unweighted)= 54.608 superimposing iter= 3 total_weight= 1277.058 rmsd (weighted)= 5.546 (unweighted)= 54.610 superimposing iter= 4 total_weight= 1217.530 rmsd (weighted)= 5.413 (unweighted)= 54.607 superimposing iter= 5 total_weight= 1196.269 rmsd (weighted)= 5.334 (unweighted)= 54.596 superimposing iter= 0 total_weight= 1.245 rmsd (weighted)= 19.709 (unweighted)= 44.989 superimposing iter= 1 total_weight= 4131.492 rmsd (weighted)= 12.801 (unweighted)= 44.862 superimposing iter= 2 total_weight= 2211.210 rmsd (weighted)= 11.577 (unweighted)= 45.014 superimposing iter= 3 total_weight= 1914.604 rmsd (weighted)= 11.272 (unweighted)= 45.131 superimposing iter= 4 total_weight= 1849.235 rmsd (weighted)= 11.170 (unweighted)= 45.201 superimposing iter= 5 total_weight= 1829.376 rmsd (weighted)= 11.129 (unweighted)= 45.243 superimposing iter= 0 total_weight= 0.930 rmsd (weighted)= 9.080 (unweighted)= 78.751 superimposing iter= 1 total_weight= 3417.322 rmsd (weighted)= 5.635 (unweighted)= 79.000 superimposing iter= 2 total_weight= 1723.692 rmsd (weighted)= 4.988 (unweighted)= 79.129 superimposing iter= 3 total_weight= 1490.935 rmsd (weighted)= 4.762 (unweighted)= 79.203 superimposing iter= 4 total_weight= 1422.058 rmsd (weighted)= 4.658 (unweighted)= 79.241 superimposing iter= 5 total_weight= 1394.831 rmsd (weighted)= 4.603 (unweighted)= 79.258 superimposing iter= 0 total_weight= 0.929 rmsd (weighted)= 8.444 (unweighted)= 32.318 superimposing iter= 1 total_weight= 3451.899 rmsd (weighted)= 5.176 (unweighted)= 32.721 superimposing iter= 2 total_weight= 1680.901 rmsd (weighted)= 4.637 (unweighted)= 32.881 superimposing iter= 3 total_weight= 1488.676 rmsd (weighted)= 4.429 (unweighted)= 32.982 superimposing iter= 4 total_weight= 1449.619 rmsd (weighted)= 4.291 (unweighted)= 33.045 superimposing iter= 5 total_weight= 1430.714 rmsd (weighted)= 4.188 (unweighted)= 33.082 superimposing iter= 0 total_weight= 0.986 rmsd (weighted)= 9.064 (unweighted)= 43.612 superimposing iter= 1 total_weight= 3833.538 rmsd (weighted)= 5.383 (unweighted)= 43.200 superimposing iter= 2 total_weight= 1961.230 rmsd (weighted)= 4.600 (unweighted)= 43.060 superimposing iter= 3 total_weight= 1555.536 rmsd (weighted)= 4.432 (unweighted)= 42.993 superimposing iter= 4 total_weight= 1477.439 rmsd (weighted)= 4.385 (unweighted)= 42.957 superimposing iter= 5 total_weight= 1459.100 rmsd (weighted)= 4.367 (unweighted)= 42.936 # command:# Printing sheets for alignments to T0440.undertaker-align.sheets # command: