# command:# Seed set to 1276634733 # 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 # 493441 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 55 # BAD_PEPTIDE 2680 # HIGH_B_FACTOR 0 # 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= 21.754 sec, elapsed time= 25.097 sec. # command:# Making generic fragment library # fragment library contains # type length num_fragments num_indexes_used # n-terminus 1 1963 20 (100.000%) # n-terminus 2 1934 333 (83.250%) # middle 1 483679 20 (100.000%) # middle 2 477517 400 (100.000%) # middle 3 471578 7988 (99.850%) # middle 4 465793 120683 (75.427%) # c-terminus 1 1917 20 (100.000%) # c-terminus 2 1889 372 (93.000%) # ss-bonds 1052 # command:CPU_time= 29.842 sec, elapsed time= 38.496 sec. # command:# Prefix for input files set to # command:# Making conformation for sequence T0578 numbered 1 through 164 Created new target T0578 from T0578.a2m # command:# command:# No conformations to remove in PopConform # command:CPU_time= 29.843 sec, elapsed time= 38.501 sec. # command:# Prefix for input files set to # command:# reading script from file T0578.undertaker-align.under # Reading fragments from alignment file # Attempting to read fragment alignments from file 1i6wA/T0578-1i6wA-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 1i6wA expands to /projects/compbio/data/pdb/1i6w.pdb.gz 1i6wA:# T0578 read from 1i6wA/T0578-1i6wA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1i6wA read from 1i6wA/T0578-1i6wA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 1i6wA to template set # found chain 1i6wA in template set T0578 13 :LEEQLEKH 1i6wA 22 :IKSYLVSQ # choosing archetypes in rotamer library T0578 81 :VVDDEE 1i6wA 30 :GWSRDK T0578 88 :LVTIPYEGKKGLRKAVLDGFIHYLKVVLDEG 1i6wA 36 :LYAVDFWDKTGTNYNNGPVLSRFVQKVLDET Number of specific fragments extracted= 3 number of extra gaps= 0 total=3 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_1239281206.pdb -s /var/tmp/to_scwrl_1239281206.seq -o /var/tmp/from_scwrl_1239281206.pdb > /var/tmp/scwrl_1239281206.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1239281206.pdb Number of alignments=1 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3hveB/T0578-3hveB-t2k-local-adpstyle1.a2m with NO bystroff filtering # adding to alignment library if long or multiple fragments 3hveB expands to /projects/compbio/data/pdb/3hve.pdb.gz 3hveB:Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X Bad short name: UNK for alphabet: ExtAA Replacing UNK with X # T0578 read from 3hveB/T0578-3hveB-t2k-local-adpstyle1.a2m # 3hveB read from 3hveB/T0578-3hveB-t2k-local-adpstyle1.a2m # adding 3hveB to template set # found chain 3hveB in template set Warning: unaligning (T0578)Y12 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR at template residue (3hveB)V82 Warning: unaligning (T0578)E14 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR at template residue (3hveB)R84 Warning: unaligning (T0578)L28 because of BadResidue code TOO_FEW_ATOMS+CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR in next template residue (3hveB)E99 Warning: unaligning (T0578)W30 because of BadResidue code TOO_FEW_ATOMS+CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR at template residue (3hveB)E99 Warning: unaligning (T0578)D31 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR in next template residue (3hveB)I102 Warning: unaligning (T0578)K33 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR at template residue (3hveB)I102 Warning: unaligning (T0578)S61 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR in next template residue (3hveB)N133 Warning: unaligning (T0578)E64 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR at template residue (3hveB)N133 Warning: unaligning (T0578)P77 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR in next template residue (3hveB)H148 Warning: unaligning (T0578)Q78 because of BadResidue code CHAIN_BREAK_BEFORE+BAD_PEPTIDE+HIGH_B_FACTOR at template residue (3hveB)H148 T0578 15 :EQLEKH 3hveB 85 :EILDYI T0578 22 :GDYEVG 3hveB 91 :FSGQIR T0578 34 :NHTIEVIVRLYAENNEQVAIDDVDGTL 3hveB 103 :QDVVQAADLLLLTDLKTLCCEFLEGCI T0578 65 :FIEFEDGLLFYN 3hveB 134 :CIGIRDFALHYC T0578 80 :SVVDDEEYLVT 3hveB 149 :VHYLATEYLET Number of specific fragments extracted= 5 number of extra gaps= 1 total=8 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_228121101.pdb -s /var/tmp/to_scwrl_228121101.seq -o /var/tmp/from_scwrl_228121101.pdb > /var/tmp/scwrl_228121101.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_228121101.pdb Number of alignments=2 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2ox7A/T0578-2ox7A-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 2ox7A expands to /projects/compbio/data/pdb/2ox7.pdb.gz 2ox7A:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0578 read from 2ox7A/T0578-2ox7A-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2ox7A read from 2ox7A/T0578-2ox7A-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2ox7A to template set # found chain 2ox7A in template set T0578 25 :EVGLDWDRKNHTIEVI 2ox7A 20 :NVTPLFDDSNSMIAII T0578 45 :AENNEQVAID 2ox7A 41 :KGSPGTSEIE T0578 55 :DVDGT 2ox7A 75 :DKNGV T0578 65 :FI 2ox7A 80 :EI T0578 68 :FEDGLLFYNPQKSVVDDEEYLV 2ox7A 82 :FEGDILVYDAPKKYAHRRSMHE Number of specific fragments extracted= 5 number of extra gaps= 0 total=13 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_914625322.pdb -s /var/tmp/to_scwrl_914625322.seq -o /var/tmp/from_scwrl_914625322.pdb > /var/tmp/scwrl_914625322.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_914625322.pdb Number of alignments=3 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3e8tA/T0578-3e8tA-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 3e8tA expands to /projects/compbio/data/pdb/3e8t.pdb.gz 3e8tA:Skipped atom 129, because occupancy 0.5 <= existing 0.500 in 3e8tA Skipped atom 131, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 133, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 135, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 137, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 139, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 141, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 143, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 145, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 293, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 297, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 299, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 301, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 303, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 435, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 439, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 441, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 443, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 445, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 447, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 484, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 488, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 490, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 492, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 494, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 497, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 501, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 503, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 505, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 507, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 509, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 707, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 711, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 713, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 715, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 791, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 795, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 797, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 799, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 801, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 843, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 847, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 849, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 851, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 896, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 900, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 902, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 904, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 906, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1019, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1023, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1025, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1027, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1029, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1031, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1174, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1178, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1180, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1182, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1235, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1239, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1241, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1243, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1245, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1498, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1502, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1504, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1506, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1508, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1510, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1560, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1564, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1566, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1568, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1570, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1606, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1610, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1612, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1614, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1616, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1618, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1640, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1644, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1646, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1648, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1650, because occupancy 0.500 <= existing 0.500 in 3e8tA Skipped atom 1652, because occupancy 0.500 <= existing 0.500 in 3e8tA # T0578 read from 3e8tA/T0578-3e8tA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3e8tA read from 3e8tA/T0578-3e8tA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3e8tA to template set # found chain 3e8tA in template set Warning: unaligning (T0578)L43 because of BadResidue code BAD_PEPTIDE in next template residue (3e8tA)D90 Warning: unaligning (T0578)Y44 because of BadResidue code BAD_PEPTIDE at template residue (3e8tA)D90 T0578 8 :TMLTYLEEQLEKHLG 3e8tA 15 :CMTSAFQQALPTFVA T0578 23 :DYEVG 3e8tA 46 :DFAFD T0578 28 :LDWDRKNHTIEVIVR 3e8tA 74 :VKWDLKKKNIEVDFH T0578 45 :AENNEQVAIDDV 3e8tA 91 :ATVKGHYTAGGR T0578 57 :DGTL 3e8tA 111 :DGQM T0578 66 :IEFEDGLLFY 3e8tA 116 :LKLKNIHIHL T0578 76 :NPQKSV 3e8tA 134 :DAEGVD T0578 82 :VD 3e8tA 150 :FD T0578 85 :EEYL 3e8tA 153 :KDNA T0578 93 :YEGKKGLRKAVLDGFIHYLKVVLDEGQSDLLDFL 3e8tA 164 :FNGNKELSDTMLTFLNQNWKQVSEEFGKPVMEAA Number of specific fragments extracted= 10 number of extra gaps= 1 total=23 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_721343547.pdb -s /var/tmp/to_scwrl_721343547.seq -o /var/tmp/from_scwrl_721343547.pdb > /var/tmp/scwrl_721343547.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_721343547.pdb Number of alignments=4 # Reading fragments from alignment file # Attempting to read fragment alignments from file 2h1tA/T0578-2h1tA-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 2h1tA expands to /projects/compbio/data/pdb/2h1t.pdb.gz 2h1tA:Skipped atom 122, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 126, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 128, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 579, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 583, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 585, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 587, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 589, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 591, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 658, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 662, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 664, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 666, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 668, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 1162, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 1166, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 1168, because occupancy 0.500 <= existing 0.500 in 2h1tA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE 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 1377, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 1381, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 1383, because occupancy 0.500 <= existing 0.500 in 2h1tA Skipped atom 1385, because occupancy 0.500 <= existing 0.500 in 2h1tA # T0578 read from 2h1tA/T0578-2h1tA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 2h1tA read from 2h1tA/T0578-2h1tA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 2h1tA to template set # found chain 2h1tA in template set T0578 25 :EVGLDWDRKNHTIEVIVRLYAENNE 2h1tA 48 :DYRLRWDADWHLREAVFHVESETGV T0578 50 :QVA 2h1tA 74 :KLH T0578 53 :IDDVDGTLSEE 2h1tA 85 :WQDGDGEALPA Number of specific fragments extracted= 3 number of extra gaps= 0 total=26 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_101882984.pdb -s /var/tmp/to_scwrl_101882984.seq -o /var/tmp/from_scwrl_101882984.pdb > /var/tmp/scwrl_101882984.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_101882984.pdb Number of alignments=5 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3l8bA/T0578-3l8bA-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 3l8bA expands to /projects/compbio/data/pdb/3l8b.pdb.gz 3l8bA:# T0578 read from 3l8bA/T0578-3l8bA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3l8bA read from 3l8bA/T0578-3l8bA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3l8bA to template set # found chain 3l8bA in template set T0578 3 :AMKKATMLTYLEEQLEK 3l8bA 653 :KFARERMEPAIDRGFRE T0578 20 :HLGDYEVGLDW 3l8bA 675 :NNKQHLMFMDR T0578 35 :HTIE 3l8bA 686 :EAIA T0578 44 :YAENNEQVA 3l8bA 701 :FWTGKKRYA T0578 53 :IDDVDGTLSEEE 3l8bA 712 :VWDMEGTRYAEP T0578 88 :LVTIPYEG 3l8bA 725 :LKIMGLET T0578 96 :KKGLRKAVLDGFIHYLKVVLDEGQSDLLDF 3l8bA 734 :KSSTPKAVQKALKECIRRMLQEGEESLQEY T0578 143 :FEAMIKKVAE 3l8bA 764 :FKEFEKEFRQ Number of specific fragments extracted= 8 number of extra gaps= 0 total=34 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_1129717120.pdb -s /var/tmp/to_scwrl_1129717120.seq -o /var/tmp/from_scwrl_1129717120.pdb > /var/tmp/scwrl_1129717120.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_1129717120.pdb Number of alignments=6 # Reading fragments from alignment file # Attempting to read fragment alignments from file 1x12A/T0578-1x12A-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 1x12A expands to /projects/compbio/data/pdb/1x12.pdb.gz 1x12A:# T0578 read from 1x12A/T0578-1x12A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 1x12A read from 1x12A/T0578-1x12A-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 1x12A to template set # found chain 1x12A in template set T0578 8 :TMLTYLEEQLEKHLGDYEVGLDWDRKNHTIEV 1x12A 47 :KAKEVLEKTLEEIKPDIAIHVGLAPGRSAISI T0578 44 :YAENNEQVAIDDVDGTLSEEEFI 1x12A 81 :IAVNAIDARIPDNEGKKIEDEPI T0578 76 :NPQKSVV 1x12A 104 :VPGAPTA T0578 89 :VTIP 1x12A 113 :STLP T0578 104 :LDGFIHYLKV 1x12A 117 :IKKIMKKLHE Number of specific fragments extracted= 5 number of extra gaps= 0 total=39 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_145239893.pdb -s /var/tmp/to_scwrl_145239893.seq -o /var/tmp/from_scwrl_145239893.pdb > /var/tmp/scwrl_145239893.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_145239893.pdb Number of alignments=7 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3lzjA/T0578-3lzjA-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 3lzjA expands to /projects/compbio/data/pdb/3lzj.pdb.gz 3lzjA:Skipped atom 2735, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2737, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2739, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2741, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2743, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2745, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2747, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2749, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2751, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2753, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 2755, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3637, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3641, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3643, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3645, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3647, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3649, because occupancy 0.500 <= existing 0.500 in 3lzjA Skipped atom 3651, because occupancy 0.500 <= existing 0.500 in 3lzjA # T0578 read from 3lzjA/T0578-3lzjA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3lzjA read from 3lzjA/T0578-3lzjA-t04-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3lzjA to template set # found chain 3lzjA in template set T0578 4 :MKKATMLTYLEEQLEKH 3lzjA 654 :FARERMEPAIDRGFREM T0578 21 :LGDYEVGLDWD 3lzjA 676 :NKQHLMFMDRE T0578 36 :TIE 3lzjA 687 :AIA T0578 44 :YAENNEQVAI 3lzjA 701 :FWTGKKRYAL T0578 54 :DDVDG 3lzjA 713 :WDMEG T0578 66 :IEFEDG 3lzjA 718 :TRYAEP T0578 87 :YLVTIPYEGKK 3lzjA 724 :KLKIMGLETQK T0578 98 :GLRKAVLDGFIHYLKVVLDEGQSDLLDF 3lzjA 736 :STPKAVQKALKECIRRMLQEGEESLQEY T0578 143 :FEAMIKKVAE 3lzjA 764 :FKEFEKEFRQ T0578 159 :IAY 3lzjA 774 :LNY Number of specific fragments extracted= 10 number of extra gaps= 0 total=49 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_534721259.pdb -s /var/tmp/to_scwrl_534721259.seq -o /var/tmp/from_scwrl_534721259.pdb > /var/tmp/scwrl_534721259.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_534721259.pdb Number of alignments=8 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3gkuA/T0578-3gkuA-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 3gkuA expands to /projects/compbio/data/pdb/3gku.pdb.gz 3gkuA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0578 read from 3gkuA/T0578-3gkuA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3gkuA read from 3gkuA/T0578-3gkuA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3gkuA to template set # found chain 3gkuA in template set T0578 6 :KATMLTYLEEQLEKHLGDYEVGLDWDRKNHTIEVIV 3gkuA 60 :QDKAIEFLEQVFDAMNMAVDISVEYNETEKEMNVNL T0578 46 :ENN 3gkuA 96 :KGD T0578 93 :YE 3gkuA 103 :LI T0578 98 :GLRKAVLDGFIHYLKVVLDEGQ 3gkuA 105 :GKRGQTLDSLQYLVSLVVNKSS T0578 129 :ETAEVFELHWE 3gkuA 127 :SDYIRVKLDTE T0578 140 :PADFEAMIKKVAE 3gkuA 148 :ETLAKNIAYKVKR Number of specific fragments extracted= 6 number of extra gaps= 0 total=55 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_158777287.pdb -s /var/tmp/to_scwrl_158777287.seq -o /var/tmp/from_scwrl_158777287.pdb > /var/tmp/scwrl_158777287.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_158777287.pdb Number of alignments=9 # Reading fragments from alignment file # Attempting to read fragment alignments from file 3d3yA/T0578-3d3yA-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 3d3yA expands to /projects/compbio/data/pdb/3d3y.pdb.gz 3d3yA:Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE 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 1745, because occupancy 0.500 <= existing 0.500 in 3d3yA Skipped atom 1749, because occupancy 0.500 <= existing 0.500 in 3d3yA Skipped atom 1751, because occupancy 0.500 <= existing 0.500 in 3d3yA Skipped atom 1753, because occupancy 0.500 <= existing 0.500 in 3d3yA Skipped atom 1755, because occupancy 0.500 <= existing 0.500 in 3d3yA Skipped atom 1757, because occupancy 0.500 <= existing 0.500 in 3d3yA Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M Bad short name: MSE for alphabet: ExtAA Replacing MSE with M # T0578 read from 3d3yA/T0578-3d3yA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # 3d3yA read from 3d3yA/T0578-3d3yA-t2k-local-str2+near-backbone-11-0.8+0.6+0.8-adpstyle5.a2m # adding 3d3yA to template set # found chain 3d3yA in template set T0578 11 :TYLEEQLEKH 3d3yA 58 :VKLSERLAEL T0578 22 :GDYEVGLDWDRKNHTIEVIVRLYAENNEQV 3d3yA 68 :YGASFGIGVSKKGNQHWFNISMNIVNDHYL T0578 62 :EEE 3d3yA 98 :QDS T0578 83 :D 3d3yA 101 :Q T0578 103 :VLDGFIHYLKVVLDEGQ 3d3yA 102 :VLAEAVDFLKEIIFAPN T0578 130 :TAE 3d3yA 120 :QAG T0578 137 :HWEPADFEAMIKKVAETEK 3d3yA 123 :QFEAETFQREKENLKAYLE Number of specific fragments extracted= 7 number of extra gaps= 0 total=62 # request to SCWRL produces command: ulimit -t 148 ; scwrl4 -t -i /var/tmp/to_scwrl_94500746.pdb -s /var/tmp/to_scwrl_94500746.seq -o /var/tmp/from_scwrl_94500746.pdb > /var/tmp/scwrl_94500746.log # Trying to read SCWRLed conformation from /var/tmp/from_scwrl_94500746.pdb Number of alignments=10 # command:Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 0.404 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 1 total_weight= 3640.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 2 total_weight= 3640.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 3 total_weight= 3640.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 4 total_weight= 3640.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 superimposing iter= 5 total_weight= 3640.000 rmsd (weighted)= 0.000 (unweighted)= 0.000 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.137 rmsd (weighted)= 12.157 (unweighted)= 78.629 superimposing iter= 1 total_weight= 177.065 rmsd (weighted)= 9.743 (unweighted)= 80.652 superimposing iter= 2 total_weight= 198.231 rmsd (weighted)= 7.257 (unweighted)= 82.206 superimposing iter= 3 total_weight= 262.911 rmsd (weighted)= 4.663 (unweighted)= 83.097 superimposing iter= 4 total_weight= 251.684 rmsd (weighted)= 3.104 (unweighted)= 83.203 superimposing iter= 5 total_weight= 208.631 rmsd (weighted)= 2.307 (unweighted)= 82.953 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.071 rmsd (weighted)= 5.848 (unweighted)= 57.309 superimposing iter= 1 total_weight= 118.434 rmsd (weighted)= 4.051 (unweighted)= 57.010 superimposing iter= 2 total_weight= 89.113 rmsd (weighted)= 3.294 (unweighted)= 56.841 superimposing iter= 3 total_weight= 90.830 rmsd (weighted)= 2.629 (unweighted)= 56.859 superimposing iter= 4 total_weight= 85.341 rmsd (weighted)= 2.194 (unweighted)= 56.880 superimposing iter= 5 total_weight= 76.969 rmsd (weighted)= 1.961 (unweighted)= 56.838 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.362 rmsd (weighted)= 9.972 (unweighted)= 37.514 superimposing iter= 1 total_weight= 925.424 rmsd (weighted)= 5.629 (unweighted)= 37.569 superimposing iter= 2 total_weight= 476.923 rmsd (weighted)= 4.582 (unweighted)= 37.622 superimposing iter= 3 total_weight= 367.107 rmsd (weighted)= 4.273 (unweighted)= 37.630 superimposing iter= 4 total_weight= 343.168 rmsd (weighted)= 4.127 (unweighted)= 37.612 superimposing iter= 5 total_weight= 336.205 rmsd (weighted)= 4.029 (unweighted)= 37.580 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.000 rmsd (weighted)= nan (unweighted)= 40.535 superimposing iter= 1 total_weight= 0.000 rmsd (weighted)= nan (unweighted)= 40.535 superimposing iter= 2 total_weight= 0.000 rmsd (weighted)= nan (unweighted)= 40.535 superimposing iter= 3 total_weight= 0.000 rmsd (weighted)= nan (unweighted)= 40.535 superimposing iter= 4 total_weight= 0.000 rmsd (weighted)= nan (unweighted)= 40.535 superimposing iter= 5 total_weight= 0.000 rmsd (weighted)= nan (unweighted)= 40.535 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.350 rmsd (weighted)= 9.787 (unweighted)= 61.396 superimposing iter= 1 total_weight= 986.700 rmsd (weighted)= 5.206 (unweighted)= 62.428 superimposing iter= 2 total_weight= 478.984 rmsd (weighted)= 4.150 (unweighted)= 62.817 superimposing iter= 3 total_weight= 364.453 rmsd (weighted)= 3.832 (unweighted)= 62.994 superimposing iter= 4 total_weight= 324.074 rmsd (weighted)= 3.759 (unweighted)= 63.115 superimposing iter= 5 total_weight= 316.268 rmsd (weighted)= 3.735 (unweighted)= 63.199 Debug: superimposing conformation 6 on the average so far superimposing iter= 0 total_weight= 0.219 rmsd (weighted)= 9.200 (unweighted)= 77.638 superimposing iter= 1 total_weight= 468.903 rmsd (weighted)= 5.397 (unweighted)= 80.381 superimposing iter= 2 total_weight= 303.668 rmsd (weighted)= 4.210 (unweighted)= 81.008 superimposing iter= 3 total_weight= 233.859 rmsd (weighted)= 3.841 (unweighted)= 81.231 superimposing iter= 4 total_weight= 209.670 rmsd (weighted)= 3.723 (unweighted)= 81.315 superimposing iter= 5 total_weight= 203.205 rmsd (weighted)= 3.672 (unweighted)= 81.341 Debug: superimposing conformation 7 on the average so far superimposing iter= 0 total_weight= 0.350 rmsd (weighted)= 9.365 (unweighted)= 49.669 superimposing iter= 1 total_weight= 917.160 rmsd (weighted)= 5.225 (unweighted)= 50.282 superimposing iter= 2 total_weight= 462.437 rmsd (weighted)= 4.250 (unweighted)= 50.568 superimposing iter= 3 total_weight= 361.717 rmsd (weighted)= 3.939 (unweighted)= 50.698 superimposing iter= 4 total_weight= 323.672 rmsd (weighted)= 3.864 (unweighted)= 50.785 superimposing iter= 5 total_weight= 315.683 rmsd (weighted)= 3.839 (unweighted)= 50.844 Debug: superimposing conformation 8 on the average so far superimposing iter= 0 total_weight= 0.283 rmsd (weighted)= 7.610 (unweighted)= 64.190 superimposing iter= 1 total_weight= 808.933 rmsd (weighted)= 3.635 (unweighted)= 63.989 superimposing iter= 2 total_weight= 625.026 rmsd (weighted)= 2.028 (unweighted)= 63.947 superimposing iter= 3 total_weight= 664.343 rmsd (weighted)= 1.134 (unweighted)= 63.970 superimposing iter= 4 total_weight= 530.495 rmsd (weighted)= 0.771 (unweighted)= 63.951 superimposing iter= 5 total_weight= 337.247 rmsd (weighted)= 0.663 (unweighted)= 63.931 Debug: superimposing conformation 9 on the average so far superimposing iter= 0 total_weight= 0.228 rmsd (weighted)= 8.664 (unweighted)= 64.451 superimposing iter= 1 total_weight= 659.386 rmsd (weighted)= 4.223 (unweighted)= 64.127 superimposing iter= 2 total_weight= 440.420 rmsd (weighted)= 2.625 (unweighted)= 64.090 superimposing iter= 3 total_weight= 355.459 rmsd (weighted)= 1.880 (unweighted)= 63.863 superimposing iter= 4 total_weight= 278.959 rmsd (weighted)= 1.549 (unweighted)= 63.549 superimposing iter= 5 total_weight= 264.592 rmsd (weighted)= 1.296 (unweighted)= 63.104 Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 0.404 rmsd (weighted)= 4.430 (unweighted)= 35.295 superimposing iter= 1 total_weight= 1115.830 rmsd (weighted)= 2.452 (unweighted)= 35.412 superimposing iter= 2 total_weight= 498.365 rmsd (weighted)= 2.069 (unweighted)= 35.462 superimposing iter= 3 total_weight= 401.540 rmsd (weighted)= 1.950 (unweighted)= 35.481 superimposing iter= 4 total_weight= 372.758 rmsd (weighted)= 1.908 (unweighted)= 35.491 superimposing iter= 5 total_weight= 363.360 rmsd (weighted)= 1.891 (unweighted)= 35.497 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.560 rmsd (weighted)= 13.838 (unweighted)= 55.125 superimposing iter= 1 total_weight= 874.560 rmsd (weighted)= 10.417 (unweighted)= 55.499 superimposing iter= 2 total_weight= 571.871 rmsd (weighted)= 9.711 (unweighted)= 56.030 superimposing iter= 3 total_weight= 550.979 rmsd (weighted)= 9.237 (unweighted)= 56.526 superimposing iter= 4 total_weight= 540.373 rmsd (weighted)= 8.882 (unweighted)= 56.961 superimposing iter= 5 total_weight= 522.845 rmsd (weighted)= 8.683 (unweighted)= 57.338 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.497 rmsd (weighted)= 15.634 (unweighted)= 56.258 superimposing iter= 1 total_weight= 955.283 rmsd (weighted)= 10.459 (unweighted)= 56.479 superimposing iter= 2 total_weight= 535.915 rmsd (weighted)= 9.510 (unweighted)= 56.506 superimposing iter= 3 total_weight= 504.855 rmsd (weighted)= 8.943 (unweighted)= 56.512 superimposing iter= 4 total_weight= 487.411 rmsd (weighted)= 8.570 (unweighted)= 56.516 superimposing iter= 5 total_weight= 473.157 rmsd (weighted)= 8.336 (unweighted)= 56.522 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.969 rmsd (weighted)= 15.438 (unweighted)= 25.341 superimposing iter= 1 total_weight= 2145.786 rmsd (weighted)= 9.170 (unweighted)= 24.771 superimposing iter= 2 total_weight= 1407.514 rmsd (weighted)= 6.992 (unweighted)= 24.670 superimposing iter= 3 total_weight= 1155.015 rmsd (weighted)= 6.016 (unweighted)= 24.659 superimposing iter= 4 total_weight= 974.118 rmsd (weighted)= 5.666 (unweighted)= 24.669 superimposing iter= 5 total_weight= 933.330 rmsd (weighted)= 5.459 (unweighted)= 24.681 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.350 rmsd (weighted)= 9.928 (unweighted)= 56.642 superimposing iter= 1 total_weight= 591.079 rmsd (weighted)= 6.986 (unweighted)= 58.253 superimposing iter= 2 total_weight= 412.753 rmsd (weighted)= 5.989 (unweighted)= 59.142 superimposing iter= 3 total_weight= 366.832 rmsd (weighted)= 5.492 (unweighted)= 59.675 superimposing iter= 4 total_weight= 335.149 rmsd (weighted)= 5.281 (unweighted)= 60.045 superimposing iter= 5 total_weight= 323.427 rmsd (weighted)= 5.174 (unweighted)= 60.296 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.902 rmsd (weighted)= 9.475 (unweighted)= 47.216 superimposing iter= 1 total_weight= 2075.960 rmsd (weighted)= 5.773 (unweighted)= 47.355 superimposing iter= 2 total_weight= 1005.286 rmsd (weighted)= 5.137 (unweighted)= 47.581 superimposing iter= 3 total_weight= 913.193 rmsd (weighted)= 4.808 (unweighted)= 47.811 superimposing iter= 4 total_weight= 905.566 rmsd (weighted)= 4.520 (unweighted)= 48.014 superimposing iter= 5 total_weight= 884.685 rmsd (weighted)= 4.300 (unweighted)= 48.175 Debug: superimposing conformation 6 on the average so far superimposing iter= 0 total_weight= 0.687 rmsd (weighted)= 11.316 (unweighted)= 71.469 superimposing iter= 1 total_weight= 1534.734 rmsd (weighted)= 6.921 (unweighted)= 72.077 superimposing iter= 2 total_weight= 814.983 rmsd (weighted)= 5.946 (unweighted)= 72.070 superimposing iter= 3 total_weight= 685.999 rmsd (weighted)= 5.577 (unweighted)= 71.929 superimposing iter= 4 total_weight= 669.424 rmsd (weighted)= 5.308 (unweighted)= 71.793 superimposing iter= 5 total_weight= 661.490 rmsd (weighted)= 5.103 (unweighted)= 71.713 Debug: superimposing conformation 7 on the average so far superimposing iter= 0 total_weight= 0.934 rmsd (weighted)= 9.551 (unweighted)= 29.974 superimposing iter= 1 total_weight= 2429.433 rmsd (weighted)= 5.425 (unweighted)= 30.470 superimposing iter= 2 total_weight= 1248.358 rmsd (weighted)= 4.355 (unweighted)= 30.765 superimposing iter= 3 total_weight= 1109.202 rmsd (weighted)= 3.713 (unweighted)= 30.942 superimposing iter= 4 total_weight= 993.631 rmsd (weighted)= 3.349 (unweighted)= 31.041 superimposing iter= 5 total_weight= 909.940 rmsd (weighted)= 3.158 (unweighted)= 31.102 Debug: superimposing conformation 8 on the average so far superimposing iter= 0 total_weight= 0.792 rmsd (weighted)= 10.772 (unweighted)= 51.437 superimposing iter= 1 total_weight= 1439.546 rmsd (weighted)= 7.443 (unweighted)= 52.086 superimposing iter= 2 total_weight= 868.931 rmsd (weighted)= 6.702 (unweighted)= 52.219 superimposing iter= 3 total_weight= 763.478 rmsd (weighted)= 6.445 (unweighted)= 52.198 superimposing iter= 4 total_weight= 733.215 rmsd (weighted)= 6.315 (unweighted)= 52.126 superimposing iter= 5 total_weight= 733.432 rmsd (weighted)= 6.171 (unweighted)= 52.059 Debug: superimposing conformation 9 on the average so far superimposing iter= 0 total_weight= 0.761 rmsd (weighted)= 16.378 (unweighted)= 45.627 superimposing iter= 1 total_weight= 1713.124 rmsd (weighted)= 9.561 (unweighted)= 47.576 superimposing iter= 2 total_weight= 1149.342 rmsd (weighted)= 7.210 (unweighted)= 48.098 superimposing iter= 3 total_weight= 876.983 rmsd (weighted)= 6.317 (unweighted)= 48.303 superimposing iter= 4 total_weight= 778.301 rmsd (weighted)= 5.904 (unweighted)= 48.378 superimposing iter= 5 total_weight= 732.864 rmsd (weighted)= 5.691 (unweighted)= 48.387 Debug: superimposing conformation 0 on the average so far superimposing iter= 0 total_weight= 0.404 rmsd (weighted)= 4.935 (unweighted)= 36.047 superimposing iter= 1 total_weight= 1041.560 rmsd (weighted)= 2.830 (unweighted)= 36.212 superimposing iter= 2 total_weight= 491.894 rmsd (weighted)= 2.419 (unweighted)= 36.283 superimposing iter= 3 total_weight= 389.170 rmsd (weighted)= 2.331 (unweighted)= 36.323 superimposing iter= 4 total_weight= 369.623 rmsd (weighted)= 2.307 (unweighted)= 36.345 superimposing iter= 5 total_weight= 364.800 rmsd (weighted)= 2.298 (unweighted)= 36.358 Debug: superimposing conformation 1 on the average so far superimposing iter= 0 total_weight= 0.560 rmsd (weighted)= 12.210 (unweighted)= 56.919 superimposing iter= 1 total_weight= 979.458 rmsd (weighted)= 8.636 (unweighted)= 57.060 superimposing iter= 2 total_weight= 594.427 rmsd (weighted)= 7.912 (unweighted)= 57.099 superimposing iter= 3 total_weight= 538.876 rmsd (weighted)= 7.627 (unweighted)= 57.122 superimposing iter= 4 total_weight= 522.899 rmsd (weighted)= 7.468 (unweighted)= 57.106 superimposing iter= 5 total_weight= 516.615 rmsd (weighted)= 7.357 (unweighted)= 57.053 Debug: superimposing conformation 2 on the average so far superimposing iter= 0 total_weight= 0.497 rmsd (weighted)= 15.728 (unweighted)= 57.329 superimposing iter= 1 total_weight= 843.209 rmsd (weighted)= 11.319 (unweighted)= 57.611 superimposing iter= 2 total_weight= 502.943 rmsd (weighted)= 10.588 (unweighted)= 57.538 superimposing iter= 3 total_weight= 540.091 rmsd (weighted)= 9.499 (unweighted)= 57.340 superimposing iter= 4 total_weight= 602.052 rmsd (weighted)= 8.038 (unweighted)= 57.051 superimposing iter= 5 total_weight= 607.623 rmsd (weighted)= 6.797 (unweighted)= 56.781 Debug: superimposing conformation 3 on the average so far superimposing iter= 0 total_weight= 0.969 rmsd (weighted)= 13.791 (unweighted)= 24.535 superimposing iter= 1 total_weight= 2186.215 rmsd (weighted)= 8.012 (unweighted)= 23.925 superimposing iter= 2 total_weight= 1534.053 rmsd (weighted)= 5.866 (unweighted)= 23.836 superimposing iter= 3 total_weight= 1130.952 rmsd (weighted)= 5.089 (unweighted)= 23.800 superimposing iter= 4 total_weight= 979.018 rmsd (weighted)= 4.773 (unweighted)= 23.775 superimposing iter= 5 total_weight= 916.316 rmsd (weighted)= 4.641 (unweighted)= 23.759 Debug: superimposing conformation 4 on the average so far superimposing iter= 0 total_weight= 0.350 rmsd (weighted)= 7.468 (unweighted)= 56.921 superimposing iter= 1 total_weight= 530.617 rmsd (weighted)= 5.629 (unweighted)= 57.108 superimposing iter= 2 total_weight= 376.464 rmsd (weighted)= 5.089 (unweighted)= 57.156 superimposing iter= 3 total_weight= 348.214 rmsd (weighted)= 4.796 (unweighted)= 57.077 superimposing iter= 4 total_weight= 343.288 rmsd (weighted)= 4.552 (unweighted)= 56.970 superimposing iter= 5 total_weight= 344.720 rmsd (weighted)= 4.314 (unweighted)= 56.882 Debug: superimposing conformation 5 on the average so far superimposing iter= 0 total_weight= 0.902 rmsd (weighted)= 9.057 (unweighted)= 47.106 superimposing iter= 1 total_weight= 2435.391 rmsd (weighted)= 4.993 (unweighted)= 47.203 superimposing iter= 2 total_weight= 1231.090 rmsd (weighted)= 3.987 (unweighted)= 47.382 superimposing iter= 3 total_weight= 993.219 rmsd (weighted)= 3.560 (unweighted)= 47.521 superimposing iter= 4 total_weight= 894.931 rmsd (weighted)= 3.352 (unweighted)= 47.609 superimposing iter= 5 total_weight= 847.444 rmsd (weighted)= 3.247 (unweighted)= 47.662 Debug: superimposing conformation 6 on the average so far superimposing iter= 0 total_weight= 0.687 rmsd (weighted)= 11.179 (unweighted)= 70.792 superimposing iter= 1 total_weight= 1438.156 rmsd (weighted)= 7.092 (unweighted)= 71.793 superimposing iter= 2 total_weight= 785.134 rmsd (weighted)= 6.187 (unweighted)= 72.134 superimposing iter= 3 total_weight= 702.963 rmsd (weighted)= 5.669 (unweighted)= 72.171 superimposing iter= 4 total_weight= 755.427 rmsd (weighted)= 5.012 (unweighted)= 72.045 superimposing iter= 5 total_weight= 769.874 rmsd (weighted)= 4.445 (unweighted)= 71.950 Debug: superimposing conformation 7 on the average so far superimposing iter= 0 total_weight= 0.934 rmsd (weighted)= 8.665 (unweighted)= 29.941 superimposing iter= 1 total_weight= 2508.188 rmsd (weighted)= 4.749 (unweighted)= 30.329 superimposing iter= 2 total_weight= 1402.322 rmsd (weighted)= 3.605 (unweighted)= 30.503 superimposing iter= 3 total_weight= 1098.703 rmsd (weighted)= 3.106 (unweighted)= 30.607 superimposing iter= 4 total_weight= 961.373 rmsd (weighted)= 2.859 (unweighted)= 30.671 superimposing iter= 5 total_weight= 893.941 rmsd (weighted)= 2.729 (unweighted)= 30.708 Debug: superimposing conformation 8 on the average so far superimposing iter= 0 total_weight= 0.792 rmsd (weighted)= 10.440 (unweighted)= 51.078 superimposing iter= 1 total_weight= 1607.063 rmsd (weighted)= 6.773 (unweighted)= 52.010 superimposing iter= 2 total_weight= 903.047 rmsd (weighted)= 5.987 (unweighted)= 52.363 superimposing iter= 3 total_weight= 788.616 rmsd (weighted)= 5.685 (unweighted)= 52.499 superimposing iter= 4 total_weight= 754.007 rmsd (weighted)= 5.527 (unweighted)= 52.539 superimposing iter= 5 total_weight= 733.285 rmsd (weighted)= 5.448 (unweighted)= 52.530 Debug: superimposing conformation 9 on the average so far superimposing iter= 0 total_weight= 0.761 rmsd (weighted)= 15.159 (unweighted)= 45.858 superimposing iter= 1 total_weight= 1544.539 rmsd (weighted)= 9.231 (unweighted)= 48.144 superimposing iter= 2 total_weight= 1116.054 rmsd (weighted)= 7.090 (unweighted)= 48.687 superimposing iter= 3 total_weight= 876.363 rmsd (weighted)= 6.229 (unweighted)= 48.787 superimposing iter= 4 total_weight= 817.875 rmsd (weighted)= 5.683 (unweighted)= 48.758 superimposing iter= 5 total_weight= 807.958 rmsd (weighted)= 5.216 (unweighted)= 48.693 superimposing iter= 0 total_weight= 0.404 rmsd (weighted)= 5.242 (unweighted)= 35.821 superimposing iter= 1 total_weight= 972.281 rmsd (weighted)= 3.094 (unweighted)= 36.016 superimposing iter= 2 total_weight= 505.246 rmsd (weighted)= 2.598 (unweighted)= 36.076 superimposing iter= 3 total_weight= 403.666 rmsd (weighted)= 2.456 (unweighted)= 36.091 superimposing iter= 4 total_weight= 374.939 rmsd (weighted)= 2.412 (unweighted)= 36.090 superimposing iter= 5 total_weight= 366.652 rmsd (weighted)= 2.397 (unweighted)= 36.082 superimposing iter= 0 total_weight= 0.560 rmsd (weighted)= 11.348 (unweighted)= 57.227 superimposing iter= 1 total_weight= 1054.873 rmsd (weighted)= 7.647 (unweighted)= 57.339 superimposing iter= 2 total_weight= 670.815 rmsd (weighted)= 6.570 (unweighted)= 57.478 superimposing iter= 3 total_weight= 577.349 rmsd (weighted)= 6.114 (unweighted)= 57.622 superimposing iter= 4 total_weight= 554.813 rmsd (weighted)= 5.805 (unweighted)= 57.745 superimposing iter= 5 total_weight= 546.243 rmsd (weighted)= 5.548 (unweighted)= 57.815 superimposing iter= 0 total_weight= 0.497 rmsd (weighted)= 16.572 (unweighted)= 56.720 superimposing iter= 1 total_weight= 735.810 rmsd (weighted)= 12.701 (unweighted)= 56.915 superimposing iter= 2 total_weight= 581.125 rmsd (weighted)= 10.911 (unweighted)= 57.117 superimposing iter= 3 total_weight= 628.192 rmsd (weighted)= 8.967 (unweighted)= 57.226 superimposing iter= 4 total_weight= 619.590 rmsd (weighted)= 7.459 (unweighted)= 57.269 superimposing iter= 5 total_weight= 567.096 rmsd (weighted)= 6.521 (unweighted)= 57.332 superimposing iter= 0 total_weight= 0.969 rmsd (weighted)= 13.428 (unweighted)= 24.756 superimposing iter= 1 total_weight= 2223.857 rmsd (weighted)= 7.749 (unweighted)= 24.110 superimposing iter= 2 total_weight= 1452.978 rmsd (weighted)= 5.903 (unweighted)= 23.992 superimposing iter= 3 total_weight= 1019.355 rmsd (weighted)= 5.427 (unweighted)= 23.978 superimposing iter= 4 total_weight= 907.879 rmsd (weighted)= 5.296 (unweighted)= 23.981 superimposing iter= 5 total_weight= 877.123 rmsd (weighted)= 5.258 (unweighted)= 23.984 superimposing iter= 0 total_weight= 0.350 rmsd (weighted)= 7.548 (unweighted)= 57.425 superimposing iter= 1 total_weight= 543.722 rmsd (weighted)= 5.542 (unweighted)= 58.040 superimposing iter= 2 total_weight= 413.477 rmsd (weighted)= 4.702 (unweighted)= 58.598 superimposing iter= 3 total_weight= 431.889 rmsd (weighted)= 3.920 (unweighted)= 59.023 superimposing iter= 4 total_weight= 420.819 rmsd (weighted)= 3.331 (unweighted)= 59.348 superimposing iter= 5 total_weight= 378.504 rmsd (weighted)= 3.001 (unweighted)= 59.535 superimposing iter= 0 total_weight= 0.902 rmsd (weighted)= 8.929 (unweighted)= 46.711 superimposing iter= 1 total_weight= 2434.208 rmsd (weighted)= 4.916 (unweighted)= 46.792 superimposing iter= 2 total_weight= 1213.199 rmsd (weighted)= 3.948 (unweighted)= 46.896 superimposing iter= 3 total_weight= 935.034 rmsd (weighted)= 3.624 (unweighted)= 47.002 superimposing iter= 4 total_weight= 863.273 rmsd (weighted)= 3.466 (unweighted)= 47.083 superimposing iter= 5 total_weight= 825.764 rmsd (weighted)= 3.390 (unweighted)= 47.141 superimposing iter= 0 total_weight= 0.687 rmsd (weighted)= 11.438 (unweighted)= 70.496 superimposing iter= 1 total_weight= 1396.029 rmsd (weighted)= 7.317 (unweighted)= 71.544 superimposing iter= 2 total_weight= 824.795 rmsd (weighted)= 6.099 (unweighted)= 71.865 superimposing iter= 3 total_weight= 855.554 rmsd (weighted)= 5.034 (unweighted)= 71.854 superimposing iter= 4 total_weight= 827.568 rmsd (weighted)= 4.310 (unweighted)= 71.786 superimposing iter= 5 total_weight= 693.191 rmsd (weighted)= 4.059 (unweighted)= 71.723 superimposing iter= 0 total_weight= 0.934 rmsd (weighted)= 8.350 (unweighted)= 29.631 superimposing iter= 1 total_weight= 2555.743 rmsd (weighted)= 4.554 (unweighted)= 29.910 superimposing iter= 2 total_weight= 1316.583 rmsd (weighted)= 3.582 (unweighted)= 30.036 superimposing iter= 3 total_weight= 1020.722 rmsd (weighted)= 3.212 (unweighted)= 30.123 superimposing iter= 4 total_weight= 921.545 rmsd (weighted)= 3.032 (unweighted)= 30.176 superimposing iter= 5 total_weight= 874.195 rmsd (weighted)= 2.940 (unweighted)= 30.204 superimposing iter= 0 total_weight= 0.792 rmsd (weighted)= 10.411 (unweighted)= 52.102 superimposing iter= 1 total_weight= 1837.567 rmsd (weighted)= 6.263 (unweighted)= 53.084 superimposing iter= 2 total_weight= 988.897 rmsd (weighted)= 5.271 (unweighted)= 53.309 superimposing iter= 3 total_weight= 867.326 rmsd (weighted)= 4.749 (unweighted)= 53.236 superimposing iter= 4 total_weight= 865.281 rmsd (weighted)= 4.267 (unweighted)= 53.082 superimposing iter= 5 total_weight= 850.688 rmsd (weighted)= 3.840 (unweighted)= 52.992 superimposing iter= 0 total_weight= 0.761 rmsd (weighted)= 14.958 (unweighted)= 46.259 superimposing iter= 1 total_weight= 1574.593 rmsd (weighted)= 9.033 (unweighted)= 48.339 superimposing iter= 2 total_weight= 1108.684 rmsd (weighted)= 6.965 (unweighted)= 48.799 superimposing iter= 3 total_weight= 857.337 rmsd (weighted)= 6.191 (unweighted)= 48.876 superimposing iter= 4 total_weight= 796.286 rmsd (weighted)= 5.731 (unweighted)= 48.837 superimposing iter= 5 total_weight= 831.252 rmsd (weighted)= 5.186 (unweighted)= 48.747 # command:# Printing sheets for alignments to T0578.undertaker-align.sheets # command: