# command:# Seed set to 1216768229 # 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= 26.330 sec, elapsed time= 26.471 sec. # command:# Prefix for input files set to # command:# Making conformation for sequence T0514 numbered 1 through 145 Created new target T0514 from T0514.a2m # command:# command:# No conformations to remove in PopConform # command:CPU_time= 36.671 sec, elapsed time= 36.820 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= 46.379 sec, elapsed time= 46.537 sec. # command:# Prefix for input files set to # command:# reading script from file T0514.undertaker-align.under # Reading fragments from alignment file # Attempting to read fragment alignments from file 3cbnA/T0514-3cbnA-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 3cbnA expands to /projects/compbio/data/pdb/3cbn.pdb.gz 3cbnA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0514 read from 3cbnA/T0514-3cbnA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3cbnA read from 3cbnA/T0514-3cbnA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3cbnA to template set # found chain 3cbnA in template set Warning: unaligning (T0514)E120 because last residue in template chain is (3cbnA)H165 T0514 39 :AMSVVLNADGVVS 3cbnA 85 :LVRVILRTENGYD # choosing archetypes in rotamer library T0514 52 :GNLTVPFGILVSKPVRLQVDEGKAV 3cbnA 99 :IRGYGHPELTLDHPTDIVCRKSDYI T0514 85 :VPAGCIVPI 3cbnA 124 :CSRTLMIRA T0514 94 :VFDKNYVAALRAGKHLKLAMT 3cbnA 138 :DLDENLVRDLRKGRELKVEII T0514 115 :IAAPG 3cbnA 160 :EYEGH Number of specific fragments extracted= 5 number of extra gaps= 0 total=5 # request to SCWRL produces command: ulimit -t 131 ; scwrl3 -i /var/tmp/to_scwrl_1773366144.pdb -s /var/tmp/to_scwrl_1773366144.seq -o /var/tmp/from_scwrl_1773366144.pdb > /var/tmp/scwrl_1773366144.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1773366144.pdb Number of alignments=1 # Reading fragments from alignment file # Attempting to read fragment alignments from file 1x6oA/T0514-1x6oA-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 # T0514 read from 1x6oA/T0514-1x6oA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1x6oA read from 1x6oA/T0514-1x6oA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # found chain 1x6oA in training set Warning: unaligning (T0514)Q33 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE in next template residue (1x6oA)H56 T0514 14 :CGIQ 1x6oA 34 :VCIN T0514 20 :KKVCFMHRQEVND 1x6oA 38 :GRPCKVIDLSVSK T0514 38 :VAMSVVLNADGVVS 1x6oA 59 :VSIVATDIFTGNRL T0514 53 :NLTVP 1x6oA 81 :NVEVP T0514 58 :FGILV 1x6oA 90 :YTYSV T0514 63 :SK 1x6oA 102 :DP T0514 66 :VRLQV 1x6oA 107 :AHLSL T0514 71 :DEGKAVIET 1x6oA 113 :DDEGESRED T0514 91 :VPIVFDKNYVA 1x6oA 122 :LDMPPDPALAT T0514 102 :ALRAGKHLKLAMTIAAP 1x6oA 137 :QFDSGKDVLVVVVSAMG T0514 120 :EP 1x6oA 154 :TE Number of specific fragments extracted= 11 number of extra gaps= 0 total=16 # request to SCWRL produces command: ulimit -t 131 ; scwrl3 -i /var/tmp/to_scwrl_1737547227.pdb -s /var/tmp/to_scwrl_1737547227.seq -o /var/tmp/from_scwrl_1737547227.pdb > /var/tmp/scwrl_1737547227.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1737547227.pdb Number of alignments=2 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2ny1B/T0514-2ny1B-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 2ny1B expands to /projects/compbio/data/pdb/2ny1.pdb.gz 2ny1B:# T0514 read from 2ny1B/T0514-2ny1B-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2ny1B read from 2ny1B/T0514-2ny1B-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2ny1B to template set # found chain 2ny1B in template set T0514 11 :SINCGIQEGKKVCFMHRQEVN 2ny1B 1081 :TYICEVEDQKEEVQLLVFGLT T0514 32 :DQNRVVV 2ny1B 1109 :LQGQSLT T0514 40 :MSVVLNADGVVSGNLTVPFGILVSKPVRLQVDEGKAVIET 2ny1B 1116 :LTLESPPGSSPSVQCRSPRGKNIQGGKTLSVSQLELQDSG T0514 108 :HLKLAMT 2ny1B 1156 :TWTCTVL T0514 119 :GEPPLNDLFVQ 2ny1B 1163 :QNQKKVEFKID Number of specific fragments extracted= 5 number of extra gaps= 0 total=21 # request to SCWRL produces command: ulimit -t 131 ; scwrl3 -i /var/tmp/to_scwrl_1178170470.pdb -s /var/tmp/to_scwrl_1178170470.seq -o /var/tmp/from_scwrl_1178170470.pdb > /var/tmp/scwrl_1178170470.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1178170470.pdb Number of alignments=3 # Reading fragments from alignment file # Attempting to read fragment alignments from file 1tmxA/T0514-1tmxA-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 # T0514 read from 1tmxA/T0514-1tmxA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1tmxA read from 1tmxA/T0514-1tmxA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # found chain 1tmxA in training set T0514 19 :GKKVCFMHRQEVNDQNRVV 1tmxA 130 :AGEPCWVEGTVTDTDGNPV T0514 38 :VAMSVVLNADGVV 1tmxA 151 :ARIEVWEADDDGF T0514 58 :FGILVSKP 1tmxA 164 :YDVQYDDD T0514 66 :VRLQVDEGKA 1tmxA 177 :AHLLSGPDGG T0514 77 :IET 1tmxA 187 :YAF T0514 81 :IRT 1tmxA 190 :WAI T0514 85 :VPAGCIVPIVF 1tmxA 193 :TPTPYPIPHDG T0514 98 :NYVAAL 1tmxA 204 :PVGRML T0514 104 :RAGKH 1tmxA 211 :ATGRS T0514 109 :LKLAMT 1tmxA 222 :LHFMVT T0514 117 :APGEPP 1tmxA 228 :APGRRT T0514 126 :LFVQ 1tmxA 234 :LVTH Number of specific fragments extracted= 12 number of extra gaps= 0 total=33 # request to SCWRL produces command: ulimit -t 131 ; scwrl3 -i /var/tmp/to_scwrl_216039757.pdb -s /var/tmp/to_scwrl_216039757.seq -o /var/tmp/from_scwrl_216039757.pdb > /var/tmp/scwrl_216039757.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_216039757.pdb Number of alignments=4 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3bm4A/T0514-3bm4A-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 3bm4A expands to /projects/compbio/data/pdb/3bm4.pdb.gz 3bm4A:# T0514 read from 3bm4A/T0514-3bm4A-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3bm4A read from 3bm4A/T0514-3bm4A-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3bm4A to template set # found chain 3bm4A in template set T0514 2 :SLTET 3bm4A 16 :YIISE T0514 7 :YGL 3bm4A 23 :ISE T0514 10 :WSINCGI 3bm4A 28 :WVKLEKT T0514 17 :QEGKKVCFMHRQEVN 3bm4A 39 :PTGKTRTWESVKRTT T0514 32 :DQNRVVVAMSVVLNADGVVSGNLTVPFGILVSKPVRL 3bm4A 56 :EQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCI T0514 69 :QVDEGKA 3bm4A 98 :LIDDGET T0514 76 :VIETGIRTCVPAGCIVPIVFD 3bm4A 118 :GYKGDIAECSPAVCMDPGLSN T0514 109 :LKLAMT 3bm4A 144 :VTVTIN T0514 115 :IAAPGE 3bm4A 161 :KPGDGE T0514 122 :PLNDLFVQLNGFSNALNRLIALQ 3bm4A 167 :FVEVISLPKNDLLQRLDALVAEE Number of specific fragments extracted= 10 number of extra gaps= 0 total=43 # request to SCWRL produces command: ulimit -t 131 ; scwrl3 -i /var/tmp/to_scwrl_1920462590.pdb -s /var/tmp/to_scwrl_1920462590.seq -o /var/tmp/from_scwrl_1920462590.pdb > /var/tmp/scwrl_1920462590.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1920462590.pdb Number of alignments=5 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2dscA/T0514-2dscA-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 2dscA expands to /projects/compbio/data/pdb/2dsc.pdb.gz 2dscA:# T0514 read from 2dscA/T0514-2dscA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2dscA read from 2dscA/T0514-2dscA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2dscA to template set # found chain 2dscA in template set T0514 2 :SLTET 2dscA 16 :YIISE T0514 7 :YGL 2dscA 23 :ISE T0514 10 :WSINCGI 2dscA 28 :WVKLEKT T0514 17 :QEGKKVCFMHRQEVN 2dscA 39 :PTGKTRTWESVKRTT T0514 32 :DQNRVV 2dscA 56 :EQTADG T0514 38 :VAMSVVLNA 2dscA 77 :IVLVKQFRP T0514 47 :D 2dscA 88 :G T0514 52 :GNLTVPFGILVSKPV 2dscA 89 :GYCIEFPAGLIDDGE T0514 75 :A 2dscA 104 :T T0514 76 :VIETGIRTCVPAGCIVPIVFD 2dscA 118 :GYKGDIAECSPAVCMDPGLSN T0514 109 :LKLAMT 2dscA 144 :VTVTIN T0514 115 :IAAPGEPP 2dscA 161 :KPGDGEFV T0514 124 :NDLFVQLNGFSNALNRLIALQK 2dscA 169 :EVISLPKNDLLQRLDALVAEEH Number of specific fragments extracted= 13 number of extra gaps= 0 total=56 # request to SCWRL produces command: ulimit -t 131 ; scwrl3 -i /var/tmp/to_scwrl_1673751656.pdb -s /var/tmp/to_scwrl_1673751656.seq -o /var/tmp/from_scwrl_1673751656.pdb > /var/tmp/scwrl_1673751656.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1673751656.pdb Number of alignments=6 # command:Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 0.745654 rmsd (weighted)= 0 (unweighted)= 0 superimposing iter= 1 total_weight= 5230 rmsd (weighted)= 0 (unweighted)= 0 superimposing iter= 2 total_weight= 5230 rmsd (weighted)= 0 (unweighted)= 0 superimposing iter= 3 total_weight= 5230 rmsd (weighted)= 0 (unweighted)= 0 superimposing iter= 4 total_weight= 5230 rmsd (weighted)= 0 (unweighted)= 0 superimposing iter= 5 total_weight= 5230 rmsd (weighted)= 0 (unweighted)= 0 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.665142 rmsd (weighted)= 13.7031 (unweighted)= 49.7117 superimposing iter= 1 total_weight= 1092.08 rmsd (weighted)= 8.56232 (unweighted)= 50.7338 superimposing iter= 2 total_weight= 785.679 rmsd (weighted)= 6.42907 (unweighted)= 51.3148 superimposing iter= 3 total_weight= 664.87 rmsd (weighted)= 5.31721 (unweighted)= 51.4715 superimposing iter= 4 total_weight= 562.078 rmsd (weighted)= 4.8089 (unweighted)= 51.3954 superimposing iter= 5 total_weight= 521.66 rmsd (weighted)= 4.52283 (unweighted)= 51.287 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.462031 rmsd (weighted)= 10.692 (unweighted)= 56.981 superimposing iter= 1 total_weight= 1025.03 rmsd (weighted)= 5.76062 (unweighted)= 57.2614 superimposing iter= 2 total_weight= 473.412 rmsd (weighted)= 4.71619 (unweighted)= 57.2797 superimposing iter= 3 total_weight= 373.952 rmsd (weighted)= 4.36699 (unweighted)= 57.2376 superimposing iter= 4 total_weight= 340.177 rmsd (weighted)= 4.24424 (unweighted)= 57.1892 superimposing iter= 5 total_weight= 329.834 rmsd (weighted)= 4.1909 (unweighted)= 57.1545 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.624886 rmsd (weighted)= 15.7638 (unweighted)= 37.4293 superimposing iter= 1 total_weight= 809.206 rmsd (weighted)= 11.2211 (unweighted)= 38.7412 superimposing iter= 2 total_weight= 566.104 rmsd (weighted)= 9.70827 (unweighted)= 39.7162 superimposing iter= 3 total_weight= 583.904 rmsd (weighted)= 8.24176 (unweighted)= 40.484 superimposing iter= 4 total_weight= 572.268 rmsd (weighted)= 7.05768 (unweighted)= 41.1084 superimposing iter= 5 total_weight= 534.301 rmsd (weighted)= 6.26023 (unweighted)= 41.5877 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.616651 rmsd (weighted)= 13.1508 (unweighted)= 31.1842 superimposing iter= 1 total_weight= 1040.72 rmsd (weighted)= 8.23227 (unweighted)= 30.3678 superimposing iter= 2 total_weight= 559.423 rmsd (weighted)= 7.13841 (unweighted)= 29.8929 superimposing iter= 3 total_weight= 478.474 rmsd (weighted)= 6.70959 (unweighted)= 29.5841 superimposing iter= 4 total_weight= 461.693 rmsd (weighted)= 6.42876 (unweighted)= 29.3683 superimposing iter= 5 total_weight= 452.716 rmsd (weighted)= 6.22713 (unweighted)= 29.2147 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.491308 rmsd (weighted)= 13.5629 (unweighted)= 44.9808 superimposing iter= 1 total_weight= 812.467 rmsd (weighted)= 8.65157 (unweighted)= 44.5221 superimposing iter= 2 total_weight= 360.91 rmsd (weighted)= 8.38753 (unweighted)= 44.2524 superimposing iter= 3 total_weight= 344.296 rmsd (weighted)= 8.33177 (unweighted)= 44.0632 superimposing iter= 4 total_weight= 346.667 rmsd (weighted)= 8.24806 (unweighted)= 43.9197 superimposing iter= 5 total_weight= 349.676 rmsd (weighted)= 8.12853 (unweighted)= 43.804 Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 0.745654 rmsd (weighted)= 6.73584 (unweighted)= 24.6948 superimposing iter= 1 total_weight= 1367.97 rmsd (weighted)= 3.92302 (unweighted)= 24.9293 superimposing iter= 2 total_weight= 851.091 rmsd (weighted)= 2.99134 (unweighted)= 25.0219 superimposing iter= 3 total_weight= 654.984 rmsd (weighted)= 2.63007 (unweighted)= 25.0872 superimposing iter= 4 total_weight= 578.607 rmsd (weighted)= 2.47 (unweighted)= 25.1323 superimposing iter= 5 total_weight= 542.681 rmsd (weighted)= 2.3974 (unweighted)= 25.1612 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.919488 rmsd (weighted)= 13.9887 (unweighted)= 39.7762 superimposing iter= 1 total_weight= 1162.46 rmsd (weighted)= 10.3006 (unweighted)= 39.2312 superimposing iter= 2 total_weight= 791.348 rmsd (weighted)= 9.27733 (unweighted)= 38.9414 superimposing iter= 3 total_weight= 741.205 rmsd (weighted)= 8.68333 (unweighted)= 38.7238 superimposing iter= 4 total_weight= 690.731 rmsd (weighted)= 8.42076 (unweighted)= 38.4897 superimposing iter= 5 total_weight= 684.266 rmsd (weighted)= 8.20241 (unweighted)= 38.3059 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.913083 rmsd (weighted)= 14.7009 (unweighted)= 56.533 superimposing iter= 1 total_weight= 1437.94 rmsd (weighted)= 9.15619 (unweighted)= 58.8039 superimposing iter= 2 total_weight= 954.107 rmsd (weighted)= 7.31527 (unweighted)= 59.5823 superimposing iter= 3 total_weight= 782.763 rmsd (weighted)= 6.6091 (unweighted)= 59.9265 superimposing iter= 4 total_weight= 699.568 rmsd (weighted)= 6.35987 (unweighted)= 60.0683 superimposing iter= 5 total_weight= 673.988 rmsd (weighted)= 6.24682 (unweighted)= 60.1313 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.995425 rmsd (weighted)= 12.9576 (unweighted)= 36.0428 superimposing iter= 1 total_weight= 1660.59 rmsd (weighted)= 8.13847 (unweighted)= 36.7485 superimposing iter= 2 total_weight= 927.846 rmsd (weighted)= 7.06236 (unweighted)= 36.9631 superimposing iter= 3 total_weight= 747.168 rmsd (weighted)= 6.85387 (unweighted)= 37.0664 superimposing iter= 4 total_weight= 721.113 rmsd (weighted)= 6.77511 (unweighted)= 37.1188 superimposing iter= 5 total_weight= 714.657 rmsd (weighted)= 6.72885 (unweighted)= 37.1452 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 1.37054 rmsd (weighted)= 14.5969 (unweighted)= 25.4315 superimposing iter= 1 total_weight= 2381.49 rmsd (weighted)= 9.13996 (unweighted)= 25.6224 superimposing iter= 2 total_weight= 1211.55 rmsd (weighted)= 8.13923 (unweighted)= 25.6633 superimposing iter= 3 total_weight= 1019.42 rmsd (weighted)= 7.91286 (unweighted)= 25.6681 superimposing iter= 4 total_weight= 978.418 rmsd (weighted)= 7.85461 (unweighted)= 25.6672 superimposing iter= 5 total_weight= 968.512 rmsd (weighted)= 7.83728 (unweighted)= 25.6659 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 1.25618 rmsd (weighted)= 13.7275 (unweighted)= 33.5609 superimposing iter= 1 total_weight= 2316.5 rmsd (weighted)= 8.26803 (unweighted)= 33.5774 superimposing iter= 2 total_weight= 1169.14 rmsd (weighted)= 7.16932 (unweighted)= 33.6417 superimposing iter= 3 total_weight= 975.536 rmsd (weighted)= 6.82577 (unweighted)= 33.674 superimposing iter= 4 total_weight= 922.132 rmsd (weighted)= 6.68996 (unweighted)= 33.6823 superimposing iter= 5 total_weight= 905.723 rmsd (weighted)= 6.61901 (unweighted)= 33.6819 Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 0.745654 rmsd (weighted)= 8.3071 (unweighted)= 25.625 superimposing iter= 1 total_weight= 1097.83 rmsd (weighted)= 5.54577 (unweighted)= 25.7278 superimposing iter= 2 total_weight= 799.29 rmsd (weighted)= 4.40279 (unweighted)= 25.7549 superimposing iter= 3 total_weight= 686.269 rmsd (weighted)= 3.78057 (unweighted)= 25.81 superimposing iter= 4 total_weight= 609.776 rmsd (weighted)= 3.43272 (unweighted)= 25.8804 superimposing iter= 5 total_weight= 567.695 rmsd (weighted)= 3.22356 (unweighted)= 25.936 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.919488 rmsd (weighted)= 14.2538 (unweighted)= 40.14 superimposing iter= 1 total_weight= 1409.89 rmsd (weighted)= 9.41187 (unweighted)= 39.6722 superimposing iter= 2 total_weight= 848.106 rmsd (weighted)= 8.21464 (unweighted)= 39.4341 superimposing iter= 3 total_weight= 717.665 rmsd (weighted)= 7.82398 (unweighted)= 39.2199 superimposing iter= 4 total_weight= 695.52 rmsd (weighted)= 7.56748 (unweighted)= 39.0182 superimposing iter= 5 total_weight= 696.58 rmsd (weighted)= 7.30676 (unweighted)= 38.8476 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.913083 rmsd (weighted)= 13.5577 (unweighted)= 55.6687 superimposing iter= 1 total_weight= 1303.77 rmsd (weighted)= 9.02505 (unweighted)= 57.8099 superimposing iter= 2 total_weight= 897.115 rmsd (weighted)= 7.37895 (unweighted)= 59.0871 superimposing iter= 3 total_weight= 814.28 rmsd (weighted)= 6.46 (unweighted)= 59.7599 superimposing iter= 4 total_weight= 763.261 rmsd (weighted)= 5.89217 (unweighted)= 60.1726 superimposing iter= 5 total_weight= 722.539 rmsd (weighted)= 5.55636 (unweighted)= 60.3726 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.995425 rmsd (weighted)= 12.7425 (unweighted)= 35.7893 superimposing iter= 1 total_weight= 1582.61 rmsd (weighted)= 8.31828 (unweighted)= 36.0359 superimposing iter= 2 total_weight= 892.447 rmsd (weighted)= 7.34269 (unweighted)= 36.1921 superimposing iter= 3 total_weight= 776.951 rmsd (weighted)= 6.97413 (unweighted)= 36.2571 superimposing iter= 4 total_weight= 731.275 rmsd (weighted)= 6.83491 (unweighted)= 36.2975 superimposing iter= 5 total_weight= 717.316 rmsd (weighted)= 6.76585 (unweighted)= 36.3343 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 1.37054 rmsd (weighted)= 11.861 (unweighted)= 26.0099 superimposing iter= 1 total_weight= 3325.1 rmsd (weighted)= 6.00356 (unweighted)= 26.0966 superimposing iter= 2 total_weight= 1696.66 rmsd (weighted)= 4.41998 (unweighted)= 26.1786 superimposing iter= 3 total_weight= 1267.57 rmsd (weighted)= 3.79665 (unweighted)= 26.2432 superimposing iter= 4 total_weight= 1132.34 rmsd (weighted)= 3.47064 (unweighted)= 26.2887 superimposing iter= 5 total_weight= 1074.59 rmsd (weighted)= 3.27087 (unweighted)= 26.3234 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 1.25618 rmsd (weighted)= 10.4685 (unweighted)= 32.8222 superimposing iter= 1 total_weight= 2068.17 rmsd (weighted)= 6.55054 (unweighted)= 32.3289 superimposing iter= 2 total_weight= 1234.16 rmsd (weighted)= 5.41092 (unweighted)= 32.0936 superimposing iter= 3 total_weight= 1165.62 rmsd (weighted)= 4.62805 (unweighted)= 32.0539 superimposing iter= 4 total_weight= 1218.79 rmsd (weighted)= 3.88246 (unweighted)= 32.1098 superimposing iter= 5 total_weight= 1168.49 rmsd (weighted)= 3.33998 (unweighted)= 32.1793 superimposing iter= 0 total_weight= 0.745654 rmsd (weighted)= 9.12052 (unweighted)= 26.6198 superimposing iter= 1 total_weight= 1114.96 rmsd (weighted)= 5.99415 (unweighted)= 26.7662 superimposing iter= 2 total_weight= 829.478 rmsd (weighted)= 4.65189 (unweighted)= 26.8393 superimposing iter= 3 total_weight= 733.137 rmsd (weighted)= 3.88106 (unweighted)= 26.8987 superimposing iter= 4 total_weight= 623.402 rmsd (weighted)= 3.50975 (unweighted)= 26.9376 superimposing iter= 5 total_weight= 568.559 rmsd (weighted)= 3.30901 (unweighted)= 26.9883 superimposing iter= 0 total_weight= 0.919488 rmsd (weighted)= 14.5083 (unweighted)= 40.1555 superimposing iter= 1 total_weight= 1533.13 rmsd (weighted)= 9.17515 (unweighted)= 39.8376 superimposing iter= 2 total_weight= 855.212 rmsd (weighted)= 7.93049 (unweighted)= 39.7926 superimposing iter= 3 total_weight= 770.101 rmsd (weighted)= 7.23562 (unweighted)= 39.9019 superimposing iter= 4 total_weight= 754.538 rmsd (weighted)= 6.66268 (unweighted)= 40.1283 superimposing iter= 5 total_weight= 753.741 rmsd (weighted)= 6.14405 (unweighted)= 40.3541 superimposing iter= 0 total_weight= 0.913083 rmsd (weighted)= 13.1468 (unweighted)= 55.7562 superimposing iter= 1 total_weight= 1207.08 rmsd (weighted)= 9.24262 (unweighted)= 57.5886 superimposing iter= 2 total_weight= 870.861 rmsd (weighted)= 7.67289 (unweighted)= 58.9121 superimposing iter= 3 total_weight= 820.95 rmsd (weighted)= 6.68086 (unweighted)= 59.6409 superimposing iter= 4 total_weight= 777.66 rmsd (weighted)= 6.01805 (unweighted)= 60.0988 superimposing iter= 5 total_weight= 776.768 rmsd (weighted)= 5.46069 (unweighted)= 60.334 superimposing iter= 0 total_weight= 0.995425 rmsd (weighted)= 12.3754 (unweighted)= 35.6987 superimposing iter= 1 total_weight= 1479.82 rmsd (weighted)= 8.39815 (unweighted)= 35.8997 superimposing iter= 2 total_weight= 881.623 rmsd (weighted)= 7.45263 (unweighted)= 36.0984 superimposing iter= 3 total_weight= 799.877 rmsd (weighted)= 6.95977 (unweighted)= 36.2327 superimposing iter= 4 total_weight= 765.44 rmsd (weighted)= 6.65282 (unweighted)= 36.3451 superimposing iter= 5 total_weight= 752.387 rmsd (weighted)= 6.42003 (unweighted)= 36.4556 superimposing iter= 0 total_weight= 1.37054 rmsd (weighted)= 11.5085 (unweighted)= 26.4132 superimposing iter= 1 total_weight= 3571.25 rmsd (weighted)= 5.58416 (unweighted)= 26.342 superimposing iter= 2 total_weight= 2196.46 rmsd (weighted)= 3.49532 (unweighted)= 26.4049 superimposing iter= 3 total_weight= 2184.7 rmsd (weighted)= 2.15073 (unweighted)= 26.4811 superimposing iter= 4 total_weight= 1976.13 rmsd (weighted)= 1.37738 (unweighted)= 26.5183 superimposing iter= 5 total_weight= 1889.16 rmsd (weighted)= 0.902244 (unweighted)= 26.5294 superimposing iter= 0 total_weight= 1.25618 rmsd (weighted)= 10.083 (unweighted)= 32.8184 superimposing iter= 1 total_weight= 2106.66 rmsd (weighted)= 6.1298 (unweighted)= 32.2369 superimposing iter= 2 total_weight= 1472.79 rmsd (weighted)= 4.5159 (unweighted)= 31.9766 superimposing iter= 3 total_weight= 1601.33 rmsd (weighted)= 3.18014 (unweighted)= 31.9677 superimposing iter= 4 total_weight= 1794.06 rmsd (weighted)= 2.07947 (unweighted)= 32.0761 superimposing iter= 5 total_weight= 2030.3 rmsd (weighted)= 1.25624 (unweighted)= 32.1517 # command:# Printing sheets for alignments to T0514.undertaker-align.sheets # command: