Starting phenix.real_space_refine on Tue Sep 24 03:39:40 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b9g_44382/09_2024/9b9g_44382.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b9g_44382/09_2024/9b9g_44382.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b9g_44382/09_2024/9b9g_44382.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b9g_44382/09_2024/9b9g_44382.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b9g_44382/09_2024/9b9g_44382.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/9b9g_44382/09_2024/9b9g_44382.cif" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.038 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Ca 8 9.91 5 S 324 5.16 5 C 31366 2.51 5 N 8141 2.21 5 O 8837 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 276 residue(s): 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 48676 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 13625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1696, 13625 Classifications: {'peptide': 1696} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1608} Chain breaks: 25 Chain: "B" Number of atoms: 13625 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1696, 13625 Classifications: {'peptide': 1696} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1608} Chain breaks: 25 Chain: "D" Number of atoms: 4573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 578, 4573 Classifications: {'peptide': 578} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 558} Chain breaks: 5 Chain: "E" Number of atoms: 2022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 2022 Classifications: {'peptide': 254} Link IDs: {'PCIS': 1, 'PTRANS': 14, 'TRANS': 238} Chain breaks: 4 Chain: "F" Number of atoms: 4573 Number of conformers: 1 Conformer: "" Number of residues, atoms: 578, 4573 Classifications: {'peptide': 578} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 558} Chain breaks: 5 Chain: "G" Number of atoms: 2022 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 2022 Classifications: {'peptide': 254} Link IDs: {'PCIS': 1, 'PTRANS': 14, 'TRANS': 238} Chain breaks: 4 Chain: "H" Number of atoms: 1236 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1230 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 152} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Conformer: "B" Number of residues, atoms: 155, 1230 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 152} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 bond proxies already assigned to first conformer: 1238 Chain: "I" Number of atoms: 2866 Number of conformers: 1 Conformer: "" Number of residues, atoms: 353, 2866 Classifications: {'peptide': 353} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 331} Chain breaks: 1 Chain: "J" Number of atoms: 1236 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1230 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 152} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Conformer: "B" Number of residues, atoms: 155, 1230 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 152} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 bond proxies already assigned to first conformer: 1238 Chain: "K" Number of atoms: 2890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 356, 2890 Classifications: {'peptide': 356} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 334} Chain breaks: 2 Chain: "H" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "J" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' CA': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Residues with excluded nonbonded symmetry interactions: 2 residue: pdb="CA CA H 204 " occ=0.66 residue: pdb="CA CA J 204 " occ=0.66 Time building chain proxies: 20.76, per 1000 atoms: 0.43 Number of scatterers: 48676 At special positions: 0 Unit cell: (200.703, 276.667, 140.732, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Ca 8 19.99 S 324 16.00 O 8837 8.00 N 8141 7.00 C 31366 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 9.42 Conformation dependent library (CDL) restraints added in 4.7 seconds 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11604 Finding SS restraints... Secondary structure from input PDB file: 318 helices and 15 sheets defined 70.2% alpha, 2.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.38 Creating SS restraints... Processing helix chain 'A' and resid 30 through 45 removed outlier: 3.522A pdb=" N VAL A 44 " --> pdb=" O ARG A 40 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLN A 45 " --> pdb=" O SER A 41 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 60 removed outlier: 3.866A pdb=" N VAL A 53 " --> pdb=" O SER A 49 " (cutoff:3.500A) Processing helix chain 'A' and resid 71 through 88 Processing helix chain 'A' and resid 92 through 107 removed outlier: 3.711A pdb=" N VAL A 96 " --> pdb=" O HIS A 92 " (cutoff:3.500A) Proline residue: A 98 - end of helix Processing helix chain 'A' and resid 108 through 110 No H-bonds generated for 'chain 'A' and resid 108 through 110' Processing helix chain 'A' and resid 126 through 146 removed outlier: 3.721A pdb=" N SER A 130 " --> pdb=" O PRO A 126 " (cutoff:3.500A) Processing helix chain 'A' and resid 149 through 169 removed outlier: 3.983A pdb=" N GLN A 169 " --> pdb=" O LEU A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 176 through 183 Processing helix chain 'A' and resid 183 through 192 Processing helix chain 'A' and resid 203 through 209 removed outlier: 3.655A pdb=" N LYS A 207 " --> pdb=" O SER A 203 " (cutoff:3.500A) Processing helix chain 'A' and resid 297 through 301 removed outlier: 3.555A pdb=" N PHE A 301 " --> pdb=" O PRO A 297 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 297 through 301' Processing helix chain 'A' and resid 325 through 340 Processing helix chain 'A' and resid 342 through 359 Processing helix chain 'A' and resid 369 through 385 removed outlier: 3.644A pdb=" N LEU A 385 " --> pdb=" O LEU A 381 " (cutoff:3.500A) Processing helix chain 'A' and resid 392 through 414 Processing helix chain 'A' and resid 433 through 448 removed outlier: 3.875A pdb=" N ALA A 437 " --> pdb=" O LEU A 433 " (cutoff:3.500A) Processing helix chain 'A' and resid 451 through 467 removed outlier: 3.692A pdb=" N GLN A 467 " --> pdb=" O SER A 463 " (cutoff:3.500A) Processing helix chain 'A' and resid 479 through 496 Processing helix chain 'A' and resid 499 through 513 Proline residue: A 505 - end of helix Processing helix chain 'A' and resid 516 through 523 Processing helix chain 'A' and resid 563 through 581 Processing helix chain 'A' and resid 586 through 601 Processing helix chain 'A' and resid 612 through 627 Processing helix chain 'A' and resid 633 through 644 removed outlier: 3.509A pdb=" N ILE A 637 " --> pdb=" O VAL A 633 " (cutoff:3.500A) Processing helix chain 'A' and resid 652 through 665 Processing helix chain 'A' and resid 668 through 686 removed outlier: 3.581A pdb=" N ALA A 686 " --> pdb=" O ILE A 682 " (cutoff:3.500A) Processing helix chain 'A' and resid 702 through 705 Processing helix chain 'A' and resid 706 through 719 Processing helix chain 'A' and resid 722 through 740 Processing helix chain 'A' and resid 767 through 769 No H-bonds generated for 'chain 'A' and resid 767 through 769' Processing helix chain 'A' and resid 770 through 779 Processing helix chain 'A' and resid 788 through 805 Processing helix chain 'A' and resid 817 through 828 removed outlier: 3.657A pdb=" N GLU A 821 " --> pdb=" O GLU A 817 " (cutoff:3.500A) Processing helix chain 'A' and resid 858 through 873 Processing helix chain 'A' and resid 875 through 883 Processing helix chain 'A' and resid 886 through 907 removed outlier: 3.649A pdb=" N SER A 890 " --> pdb=" O ASP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 921 removed outlier: 3.918A pdb=" N VAL A 915 " --> pdb=" O ARG A 912 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N MET A 916 " --> pdb=" O PHE A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 922 through 928 removed outlier: 3.516A pdb=" N GLN A 926 " --> pdb=" O ASP A 922 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP A 928 " --> pdb=" O ALA A 924 " (cutoff:3.500A) Processing helix chain 'A' and resid 934 through 952 removed outlier: 3.608A pdb=" N LYS A 942 " --> pdb=" O ALA A 938 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 974 removed outlier: 3.793A pdb=" N GLU A 962 " --> pdb=" O LYS A 958 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN A 974 " --> pdb=" O PHE A 970 " (cutoff:3.500A) Processing helix chain 'A' and resid 975 through 977 No H-bonds generated for 'chain 'A' and resid 975 through 977' Processing helix chain 'A' and resid 980 through 997 removed outlier: 3.524A pdb=" N ARG A 984 " --> pdb=" O LYS A 980 " (cutoff:3.500A) Processing helix chain 'A' and resid 998 through 1001 Processing helix chain 'A' and resid 1005 through 1022 removed outlier: 3.997A pdb=" N SER A1022 " --> pdb=" O SER A1018 " (cutoff:3.500A) Processing helix chain 'A' and resid 1046 through 1072 removed outlier: 3.970A pdb=" N ALA A1059 " --> pdb=" O LYS A1055 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ARG A1060 " --> pdb=" O ASP A1056 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N CYS A1061 " --> pdb=" O PHE A1057 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLY A1062 " --> pdb=" O ALA A1058 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N TRP A1071 " --> pdb=" O GLU A1067 " (cutoff:3.500A) Processing helix chain 'A' and resid 1072 through 1085 removed outlier: 3.773A pdb=" N THR A1076 " --> pdb=" O ALA A1072 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ASN A1085 " --> pdb=" O GLN A1081 " (cutoff:3.500A) Processing helix chain 'A' and resid 1087 through 1093 removed outlier: 4.250A pdb=" N VAL A1091 " --> pdb=" O HIS A1087 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N SER A1092 " --> pdb=" O GLN A1088 " (cutoff:3.500A) Processing helix chain 'A' and resid 1097 through 1109 removed outlier: 3.791A pdb=" N ALA A1101 " --> pdb=" O HIS A1097 " (cutoff:3.500A) Processing helix chain 'A' and resid 1136 through 1157 removed outlier: 3.712A pdb=" N MET A1140 " --> pdb=" O TYR A1136 " (cutoff:3.500A) Processing helix chain 'A' and resid 1169 through 1184 removed outlier: 4.293A pdb=" N MET A1173 " --> pdb=" O LEU A1169 " (cutoff:3.500A) Processing helix chain 'A' and resid 1185 through 1202 removed outlier: 3.525A pdb=" N SER A1202 " --> pdb=" O ALA A1198 " (cutoff:3.500A) Processing helix chain 'A' and resid 1207 through 1216 removed outlier: 3.657A pdb=" N LEU A1211 " --> pdb=" O ASP A1207 " (cutoff:3.500A) Processing helix chain 'A' and resid 1217 through 1221 Processing helix chain 'A' and resid 1223 through 1241 Processing helix chain 'A' and resid 1244 through 1263 removed outlier: 3.511A pdb=" N PHE A1248 " --> pdb=" O VAL A1244 " (cutoff:3.500A) Processing helix chain 'A' and resid 1275 through 1279 removed outlier: 3.528A pdb=" N ALA A1279 " --> pdb=" O PRO A1276 " (cutoff:3.500A) Processing helix chain 'A' and resid 1293 through 1313 removed outlier: 3.758A pdb=" N ILE A1297 " --> pdb=" O THR A1293 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ASP A1300 " --> pdb=" O TYR A1296 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N TYR A1311 " --> pdb=" O GLU A1307 " (cutoff:3.500A) Processing helix chain 'A' and resid 1315 through 1326 removed outlier: 3.795A pdb=" N ILE A1319 " --> pdb=" O ASP A1315 " (cutoff:3.500A) Processing helix chain 'A' and resid 1342 through 1345 Processing helix chain 'A' and resid 1346 through 1361 removed outlier: 3.628A pdb=" N PHE A1350 " --> pdb=" O ILE A1346 " (cutoff:3.500A) Processing helix chain 'A' and resid 1369 through 1386 removed outlier: 3.582A pdb=" N VAL A1373 " --> pdb=" O THR A1369 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N PHE A1386 " --> pdb=" O ALA A1382 " (cutoff:3.500A) Processing helix chain 'A' and resid 1400 through 1417 Processing helix chain 'A' and resid 1478 through 1508 removed outlier: 4.151A pdb=" N ARG A1488 " --> pdb=" O TYR A1484 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ASN A1508 " --> pdb=" O ILE A1504 " (cutoff:3.500A) Processing helix chain 'A' and resid 1519 through 1534 removed outlier: 3.676A pdb=" N ASN A1523 " --> pdb=" O GLN A1519 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N SER A1524 " --> pdb=" O ALA A1520 " (cutoff:3.500A) Processing helix chain 'A' and resid 1540 through 1551 removed outlier: 4.178A pdb=" N VAL A1544 " --> pdb=" O TRP A1540 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ASN A1545 " --> pdb=" O LYS A1541 " (cutoff:3.500A) Processing helix chain 'A' and resid 1551 through 1558 removed outlier: 3.518A pdb=" N ALA A1555 " --> pdb=" O SER A1551 " (cutoff:3.500A) Processing helix chain 'A' and resid 1559 through 1561 No H-bonds generated for 'chain 'A' and resid 1559 through 1561' Processing helix chain 'A' and resid 1566 through 1579 removed outlier: 3.510A pdb=" N ASP A1579 " --> pdb=" O LEU A1575 " (cutoff:3.500A) Processing helix chain 'A' and resid 1585 through 1590 removed outlier: 3.726A pdb=" N ALA A1589 " --> pdb=" O ASP A1585 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ILE A1590 " --> pdb=" O VAL A1586 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 1585 through 1590' Processing helix chain 'A' and resid 1591 through 1593 No H-bonds generated for 'chain 'A' and resid 1591 through 1593' Processing helix chain 'A' and resid 1608 through 1612 removed outlier: 3.971A pdb=" N CYS A1611 " --> pdb=" O HIS A1608 " (cutoff:3.500A) Processing helix chain 'A' and resid 1616 through 1621 Processing helix chain 'A' and resid 1622 through 1625 Processing helix chain 'A' and resid 1631 through 1643 Processing helix chain 'A' and resid 1646 through 1653 removed outlier: 3.917A pdb=" N ILE A1650 " --> pdb=" O PRO A1646 " (cutoff:3.500A) Processing helix chain 'A' and resid 1653 through 1660 removed outlier: 3.836A pdb=" N ILE A1657 " --> pdb=" O TYR A1653 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL A1658 " --> pdb=" O ILE A1654 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N GLN A1659 " --> pdb=" O PRO A1655 " (cutoff:3.500A) Processing helix chain 'A' and resid 1661 through 1664 Processing helix chain 'A' and resid 1667 through 1680 Processing helix chain 'A' and resid 1681 through 1694 Processing helix chain 'A' and resid 1708 through 1723 removed outlier: 3.750A pdb=" N THR A1720 " --> pdb=" O VAL A1716 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N GLY A1721 " --> pdb=" O GLU A1717 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N SER A1722 " --> pdb=" O GLU A1718 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LEU A1723 " --> pdb=" O ILE A1719 " (cutoff:3.500A) Processing helix chain 'A' and resid 1724 through 1748 removed outlier: 4.193A pdb=" N VAL A1744 " --> pdb=" O LYS A1740 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N SER A1745 " --> pdb=" O ILE A1741 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N ALA A1746 " --> pdb=" O THR A1742 " (cutoff:3.500A) Processing helix chain 'A' and resid 1754 through 1768 removed outlier: 3.636A pdb=" N LYS A1758 " --> pdb=" O GLY A1754 " (cutoff:3.500A) Processing helix chain 'A' and resid 1814 through 1824 Processing helix chain 'A' and resid 1856 through 1876 Processing helix chain 'A' and resid 1916 through 1925 Processing helix chain 'A' and resid 1929 through 1954 removed outlier: 4.130A pdb=" N GLN A1933 " --> pdb=" O THR A1929 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ALA A1945 " --> pdb=" O ARG A1941 " (cutoff:3.500A) Processing helix chain 'A' and resid 1998 through 2004 Processing helix chain 'A' and resid 2010 through 2028 Processing helix chain 'A' and resid 2030 through 2043 removed outlier: 3.608A pdb=" N MET A2041 " --> pdb=" O LEU A2037 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ASP A2043 " --> pdb=" O THR A2039 " (cutoff:3.500A) Processing helix chain 'A' and resid 2052 through 2061 removed outlier: 3.696A pdb=" N LEU A2056 " --> pdb=" O GLN A2052 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N PHE A2061 " --> pdb=" O LEU A2057 " (cutoff:3.500A) Processing helix chain 'A' and resid 2066 through 2081 Processing helix chain 'B' and resid 29 through 45 removed outlier: 3.531A pdb=" N VAL B 44 " --> pdb=" O ARG B 40 " (cutoff:3.500A) Processing helix chain 'B' and resid 50 through 60 Processing helix chain 'B' and resid 71 through 88 Processing helix chain 'B' and resid 96 through 107 Processing helix chain 'B' and resid 108 through 110 No H-bonds generated for 'chain 'B' and resid 108 through 110' Processing helix chain 'B' and resid 127 through 146 Processing helix chain 'B' and resid 149 through 167 removed outlier: 3.604A pdb=" N ILE B 153 " --> pdb=" O LEU B 149 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL B 156 " --> pdb=" O GLU B 152 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N VAL B 160 " --> pdb=" O VAL B 156 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU B 161 " --> pdb=" O LEU B 157 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N HIS B 162 " --> pdb=" O LEU B 158 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU B 165 " --> pdb=" O LEU B 161 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N GLY B 166 " --> pdb=" O HIS B 162 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N MET B 167 " --> pdb=" O VAL B 163 " (cutoff:3.500A) Processing helix chain 'B' and resid 177 through 182 Processing helix chain 'B' and resid 182 through 192 Processing helix chain 'B' and resid 297 through 301 removed outlier: 3.695A pdb=" N TYR B 300 " --> pdb=" O PRO B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 325 through 340 Processing helix chain 'B' and resid 341 through 359 removed outlier: 4.081A pdb=" N LEU B 345 " --> pdb=" O GLU B 341 " (cutoff:3.500A) Processing helix chain 'B' and resid 369 through 385 removed outlier: 3.662A pdb=" N LEU B 385 " --> pdb=" O LEU B 381 " (cutoff:3.500A) Processing helix chain 'B' and resid 392 through 414 removed outlier: 3.654A pdb=" N VAL B 396 " --> pdb=" O PRO B 392 " (cutoff:3.500A) Processing helix chain 'B' and resid 434 through 448 Processing helix chain 'B' and resid 451 through 467 removed outlier: 3.516A pdb=" N ALA B 455 " --> pdb=" O ASP B 451 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N GLN B 467 " --> pdb=" O SER B 463 " (cutoff:3.500A) Processing helix chain 'B' and resid 479 through 496 removed outlier: 3.627A pdb=" N PHE B 496 " --> pdb=" O LEU B 492 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 502 Processing helix chain 'B' and resid 503 through 512 removed outlier: 3.510A pdb=" N LEU B 511 " --> pdb=" O LEU B 507 " (cutoff:3.500A) Processing helix chain 'B' and resid 516 through 522 Processing helix chain 'B' and resid 563 through 581 Processing helix chain 'B' and resid 586 through 600 Processing helix chain 'B' and resid 612 through 626 Processing helix chain 'B' and resid 627 through 629 No H-bonds generated for 'chain 'B' and resid 627 through 629' Processing helix chain 'B' and resid 633 through 645 removed outlier: 4.056A pdb=" N ILE B 637 " --> pdb=" O VAL B 633 " (cutoff:3.500A) Processing helix chain 'B' and resid 651 through 667 removed outlier: 3.561A pdb=" N LEU B 655 " --> pdb=" O PRO B 651 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYS B 662 " --> pdb=" O ASP B 658 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR B 666 " --> pdb=" O CYS B 662 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY B 667 " --> pdb=" O LEU B 663 " (cutoff:3.500A) Processing helix chain 'B' and resid 668 through 686 removed outlier: 3.919A pdb=" N ALA B 686 " --> pdb=" O ILE B 682 " (cutoff:3.500A) Processing helix chain 'B' and resid 702 through 704 No H-bonds generated for 'chain 'B' and resid 702 through 704' Processing helix chain 'B' and resid 705 through 719 Processing helix chain 'B' and resid 722 through 740 Processing helix chain 'B' and resid 767 through 769 No H-bonds generated for 'chain 'B' and resid 767 through 769' Processing helix chain 'B' and resid 770 through 779 removed outlier: 4.148A pdb=" N ILE B 774 " --> pdb=" O LEU B 770 " (cutoff:3.500A) Processing helix chain 'B' and resid 788 through 806 removed outlier: 3.535A pdb=" N GLN B 792 " --> pdb=" O LYS B 788 " (cutoff:3.500A) Processing helix chain 'B' and resid 818 through 830 removed outlier: 3.776A pdb=" N LYS B 829 " --> pdb=" O GLU B 825 " (cutoff:3.500A) Processing helix chain 'B' and resid 840 through 845 removed outlier: 3.571A pdb=" N LEU B 845 " --> pdb=" O LEU B 841 " (cutoff:3.500A) Processing helix chain 'B' and resid 858 through 873 Processing helix chain 'B' and resid 875 through 883 Processing helix chain 'B' and resid 886 through 907 removed outlier: 3.584A pdb=" N SER B 890 " --> pdb=" O ASP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 915 through 920 Processing helix chain 'B' and resid 934 through 952 removed outlier: 4.014A pdb=" N LYS B 942 " --> pdb=" O ALA B 938 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL B 943 " --> pdb=" O VAL B 939 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 974 removed outlier: 3.880A pdb=" N GLU B 962 " --> pdb=" O LYS B 958 " (cutoff:3.500A) Processing helix chain 'B' and resid 975 through 977 No H-bonds generated for 'chain 'B' and resid 975 through 977' Processing helix chain 'B' and resid 980 through 997 Processing helix chain 'B' and resid 998 through 1001 Processing helix chain 'B' and resid 1005 through 1020 Processing helix chain 'B' and resid 1046 through 1072 removed outlier: 3.900A pdb=" N ALA B1059 " --> pdb=" O LYS B1055 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N ARG B1060 " --> pdb=" O ASP B1056 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N CYS B1061 " --> pdb=" O PHE B1057 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLY B1062 " --> pdb=" O ALA B1058 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N TRP B1071 " --> pdb=" O GLU B1067 " (cutoff:3.500A) Processing helix chain 'B' and resid 1072 through 1085 removed outlier: 3.811A pdb=" N THR B1076 " --> pdb=" O ALA B1072 " (cutoff:3.500A) Processing helix chain 'B' and resid 1088 through 1093 removed outlier: 4.395A pdb=" N SER B1092 " --> pdb=" O GLN B1088 " (cutoff:3.500A) Processing helix chain 'B' and resid 1097 through 1109 removed outlier: 3.832A pdb=" N ALA B1101 " --> pdb=" O HIS B1097 " (cutoff:3.500A) Processing helix chain 'B' and resid 1136 through 1158 removed outlier: 3.619A pdb=" N MET B1140 " --> pdb=" O TYR B1136 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG B1158 " --> pdb=" O TYR B1154 " (cutoff:3.500A) Processing helix chain 'B' and resid 1169 through 1184 removed outlier: 4.028A pdb=" N MET B1173 " --> pdb=" O LEU B1169 " (cutoff:3.500A) Processing helix chain 'B' and resid 1185 through 1202 removed outlier: 3.575A pdb=" N SER B1202 " --> pdb=" O ALA B1198 " (cutoff:3.500A) Processing helix chain 'B' and resid 1207 through 1216 removed outlier: 3.581A pdb=" N LEU B1211 " --> pdb=" O ASP B1207 " (cutoff:3.500A) Processing helix chain 'B' and resid 1217 through 1221 Processing helix chain 'B' and resid 1223 through 1241 Processing helix chain 'B' and resid 1244 through 1263 removed outlier: 3.532A pdb=" N PHE B1248 " --> pdb=" O VAL B1244 " (cutoff:3.500A) Processing helix chain 'B' and resid 1293 through 1313 removed outlier: 3.747A pdb=" N ILE B1297 " --> pdb=" O THR B1293 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ASP B1300 " --> pdb=" O TYR B1296 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N TYR B1311 " --> pdb=" O GLU B1307 " (cutoff:3.500A) Processing helix chain 'B' and resid 1315 through 1326 removed outlier: 3.936A pdb=" N ILE B1319 " --> pdb=" O ASP B1315 " (cutoff:3.500A) Processing helix chain 'B' and resid 1342 through 1345 Processing helix chain 'B' and resid 1346 through 1361 removed outlier: 3.641A pdb=" N PHE B1350 " --> pdb=" O ILE B1346 " (cutoff:3.500A) Processing helix chain 'B' and resid 1369 through 1385 removed outlier: 3.769A pdb=" N VAL B1373 " --> pdb=" O THR B1369 " (cutoff:3.500A) Processing helix chain 'B' and resid 1399 through 1416 removed outlier: 3.986A pdb=" N ASP B1403 " --> pdb=" O ARG B1399 " (cutoff:3.500A) Processing helix chain 'B' and resid 1478 through 1508 removed outlier: 4.131A pdb=" N ARG B1488 " --> pdb=" O TYR B1484 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ASN B1508 " --> pdb=" O ILE B1504 " (cutoff:3.500A) Processing helix chain 'B' and resid 1518 through 1534 removed outlier: 4.227A pdb=" N GLU B1522 " --> pdb=" O ASP B1518 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ASN B1523 " --> pdb=" O GLN B1519 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N SER B1524 " --> pdb=" O ALA B1520 " (cutoff:3.500A) Processing helix chain 'B' and resid 1540 through 1551 Processing helix chain 'B' and resid 1551 through 1558 removed outlier: 3.563A pdb=" N ALA B1555 " --> pdb=" O SER B1551 " (cutoff:3.500A) Processing helix chain 'B' and resid 1559 through 1561 No H-bonds generated for 'chain 'B' and resid 1559 through 1561' Processing helix chain 'B' and resid 1566 through 1579 Processing helix chain 'B' and resid 1589 through 1593 Processing helix chain 'B' and resid 1608 through 1612 removed outlier: 3.562A pdb=" N CYS B1611 " --> pdb=" O HIS B1608 " (cutoff:3.500A) Processing helix chain 'B' and resid 1616 through 1621 Processing helix chain 'B' and resid 1622 through 1625 removed outlier: 3.552A pdb=" N SER B1625 " --> pdb=" O SER B1622 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 1622 through 1625' Processing helix chain 'B' and resid 1631 through 1644 Processing helix chain 'B' and resid 1646 through 1653 removed outlier: 3.712A pdb=" N ILE B1650 " --> pdb=" O PRO B1646 " (cutoff:3.500A) Processing helix chain 'B' and resid 1653 through 1661 removed outlier: 4.177A pdb=" N ILE B1657 " --> pdb=" O TYR B1653 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N VAL B1658 " --> pdb=" O ILE B1654 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLN B1659 " --> pdb=" O PRO B1655 " (cutoff:3.500A) Processing helix chain 'B' and resid 1662 through 1664 No H-bonds generated for 'chain 'B' and resid 1662 through 1664' Processing helix chain 'B' and resid 1667 through 1680 removed outlier: 3.627A pdb=" N GLU B1671 " --> pdb=" O GLY B1667 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N SER B1680 " --> pdb=" O ALA B1676 " (cutoff:3.500A) Processing helix chain 'B' and resid 1681 through 1695 Processing helix chain 'B' and resid 1708 through 1720 removed outlier: 3.528A pdb=" N THR B1720 " --> pdb=" O VAL B1716 " (cutoff:3.500A) Processing helix chain 'B' and resid 1724 through 1749 removed outlier: 4.371A pdb=" N VAL B1744 " --> pdb=" O LYS B1740 " (cutoff:3.500A) removed outlier: 4.882A pdb=" N SER B1745 " --> pdb=" O ILE B1741 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ALA B1746 " --> pdb=" O THR B1742 " (cutoff:3.500A) Processing helix chain 'B' and resid 1754 through 1767 removed outlier: 3.532A pdb=" N LYS B1758 " --> pdb=" O GLY B1754 " (cutoff:3.500A) Processing helix chain 'B' and resid 1814 through 1824 Processing helix chain 'B' and resid 1855 through 1876 Processing helix chain 'B' and resid 1916 through 1925 Processing helix chain 'B' and resid 1929 through 1954 removed outlier: 3.656A pdb=" N GLN B1933 " --> pdb=" O THR B1929 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ALA B1945 " --> pdb=" O ARG B1941 " (cutoff:3.500A) Processing helix chain 'B' and resid 1997 through 2004 removed outlier: 3.966A pdb=" N MET B2004 " --> pdb=" O MET B2000 " (cutoff:3.500A) Processing helix chain 'B' and resid 2010 through 2028 removed outlier: 3.537A pdb=" N LYS B2014 " --> pdb=" O ALA B2010 " (cutoff:3.500A) Processing helix chain 'B' and resid 2030 through 2043 removed outlier: 3.803A pdb=" N MET B2041 " --> pdb=" O LEU B2037 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ASP B2043 " --> pdb=" O THR B2039 " (cutoff:3.500A) Processing helix chain 'B' and resid 2052 through 2061 removed outlier: 3.946A pdb=" N LEU B2056 " --> pdb=" O GLN B2052 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N PHE B2061 " --> pdb=" O LEU B2057 " (cutoff:3.500A) Processing helix chain 'B' and resid 2066 through 2080 Processing helix chain 'D' and resid 137 through 153 Processing helix chain 'D' and resid 168 through 194 Processing helix chain 'D' and resid 217 through 232 removed outlier: 4.171A pdb=" N ALA D 225 " --> pdb=" O GLY D 221 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N HIS D 226 " --> pdb=" O LEU D 222 " (cutoff:3.500A) Processing helix chain 'D' and resid 234 through 248 removed outlier: 3.602A pdb=" N ALA D 248 " --> pdb=" O GLU D 244 " (cutoff:3.500A) Processing helix chain 'D' and resid 254 through 273 removed outlier: 4.416A pdb=" N MET D 273 " --> pdb=" O LEU D 269 " (cutoff:3.500A) Processing helix chain 'D' and resid 323 through 340 Processing helix chain 'D' and resid 352 through 375 removed outlier: 4.153A pdb=" N ARG D 375 " --> pdb=" O ILE D 371 " (cutoff:3.500A) Processing helix chain 'D' and resid 379 through 390 Processing helix chain 'D' and resid 396 through 409 removed outlier: 4.011A pdb=" N TRP D 400 " --> pdb=" O GLU D 396 " (cutoff:3.500A) Processing helix chain 'D' and resid 413 through 427 Processing helix chain 'D' and resid 431 through 442 Processing helix chain 'D' and resid 448 through 460 Processing helix chain 'D' and resid 466 through 486 removed outlier: 3.915A pdb=" N LYS D 471 " --> pdb=" O GLU D 467 " (cutoff:3.500A) Processing helix chain 'D' and resid 490 through 511 removed outlier: 3.892A pdb=" N GLU D 494 " --> pdb=" O ARG D 490 " (cutoff:3.500A) Processing helix chain 'D' and resid 514 through 528 Processing helix chain 'D' and resid 530 through 545 removed outlier: 3.727A pdb=" N ALA D 534 " --> pdb=" O GLN D 530 " (cutoff:3.500A) Processing helix chain 'D' and resid 549 through 562 Processing helix chain 'D' and resid 564 through 579 removed outlier: 3.580A pdb=" N ALA D 568 " --> pdb=" O HIS D 564 " (cutoff:3.500A) Processing helix chain 'D' and resid 583 through 597 Processing helix chain 'D' and resid 598 through 617 removed outlier: 3.766A pdb=" N ALA D 602 " --> pdb=" O GLY D 598 " (cutoff:3.500A) Processing helix chain 'D' and resid 689 through 708 removed outlier: 3.577A pdb=" N VAL D 705 " --> pdb=" O HIS D 701 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N TYR D 706 " --> pdb=" O ALA D 702 " (cutoff:3.500A) Processing helix chain 'D' and resid 711 through 724 Processing helix chain 'D' and resid 729 through 744 removed outlier: 3.523A pdb=" N LEU D 733 " --> pdb=" O SER D 729 " (cutoff:3.500A) Processing helix chain 'D' and resid 747 through 758 Processing helix chain 'D' and resid 763 through 778 removed outlier: 3.988A pdb=" N MET D 767 " --> pdb=" O HIS D 763 " (cutoff:3.500A) Processing helix chain 'D' and resid 781 through 794 removed outlier: 3.733A pdb=" N LYS D 785 " --> pdb=" O SER D 781 " (cutoff:3.500A) Processing helix chain 'D' and resid 797 through 810 removed outlier: 3.734A pdb=" N TRP D 801 " --> pdb=" O ALA D 797 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA D 810 " --> pdb=" O GLU D 806 " (cutoff:3.500A) Processing helix chain 'D' and resid 813 through 829 Processing helix chain 'D' and resid 835 through 839 removed outlier: 3.530A pdb=" N ILE D 838 " --> pdb=" O PRO D 835 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ILE D 839 " --> pdb=" O PHE D 836 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 835 through 839' Processing helix chain 'E' and resid 8 through 17 Processing helix chain 'E' and resid 24 through 28 removed outlier: 3.709A pdb=" N ALA E 28 " --> pdb=" O PRO E 25 " (cutoff:3.500A) Processing helix chain 'E' and resid 36 through 47 removed outlier: 4.156A pdb=" N SER E 40 " --> pdb=" O SER E 36 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU E 47 " --> pdb=" O LYS E 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 52 through 66 Processing helix chain 'E' and resid 68 through 76 removed outlier: 3.971A pdb=" N LEU E 72 " --> pdb=" O GLU E 68 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 89 removed outlier: 3.616A pdb=" N LEU E 82 " --> pdb=" O PHE E 78 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU E 87 " --> pdb=" O ILE E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 115 Processing helix chain 'E' and resid 176 through 190 removed outlier: 3.542A pdb=" N VAL E 180 " --> pdb=" O ASN E 176 " (cutoff:3.500A) Processing helix chain 'E' and resid 191 through 195 removed outlier: 3.759A pdb=" N TYR E 194 " --> pdb=" O ALA E 191 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N MET E 195 " --> pdb=" O LEU E 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 191 through 195' Processing helix chain 'E' and resid 196 through 210 removed outlier: 3.523A pdb=" N LEU E 200 " --> pdb=" O PRO E 196 " (cutoff:3.500A) Processing helix chain 'E' and resid 211 through 213 No H-bonds generated for 'chain 'E' and resid 211 through 213' Processing helix chain 'E' and resid 217 through 222 Processing helix chain 'E' and resid 233 through 248 removed outlier: 3.527A pdb=" N GLY E 243 " --> pdb=" O GLN E 239 " (cutoff:3.500A) Processing helix chain 'E' and resid 253 through 271 Processing helix chain 'E' and resid 272 through 284 removed outlier: 3.522A pdb=" N LEU E 276 " --> pdb=" O TYR E 272 " (cutoff:3.500A) Processing helix chain 'F' and resid 137 through 154 Processing helix chain 'F' and resid 168 through 195 removed outlier: 3.847A pdb=" N LEU F 195 " --> pdb=" O GLU F 191 " (cutoff:3.500A) Processing helix chain 'F' and resid 216 through 233 removed outlier: 3.735A pdb=" N ALA F 225 " --> pdb=" O GLY F 221 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N HIS F 226 " --> pdb=" O LEU F 222 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LYS F 231 " --> pdb=" O VAL F 227 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ASN F 232 " --> pdb=" O LEU F 228 " (cutoff:3.500A) Processing helix chain 'F' and resid 234 through 245 removed outlier: 3.839A pdb=" N GLY F 238 " --> pdb=" O ASN F 234 " (cutoff:3.500A) Processing helix chain 'F' and resid 254 through 269 removed outlier: 3.562A pdb=" N ARG F 258 " --> pdb=" O THR F 254 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N THR F 260 " --> pdb=" O ASN F 256 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE F 261 " --> pdb=" O LEU F 257 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ALA F 262 " --> pdb=" O ARG F 258 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ILE F 268 " --> pdb=" O GLN F 264 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 278 removed outlier: 3.947A pdb=" N TYR F 278 " --> pdb=" O GLU F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 323 through 342 removed outlier: 4.152A pdb=" N GLU F 327 " --> pdb=" O GLU F 323 " (cutoff:3.500A) Processing helix chain 'F' and resid 355 through 375 Processing helix chain 'F' and resid 379 through 390 Processing helix chain 'F' and resid 396 through 410 removed outlier: 3.704A pdb=" N TRP F 400 " --> pdb=" O GLU F 396 " (cutoff:3.500A) Processing helix chain 'F' and resid 413 through 427 Processing helix chain 'F' and resid 431 through 442 Processing helix chain 'F' and resid 448 through 460 Processing helix chain 'F' and resid 466 through 487 Processing helix chain 'F' and resid 489 through 511 removed outlier: 3.569A pdb=" N GLN F 493 " --> pdb=" O LEU F 489 " (cutoff:3.500A) Processing helix chain 'F' and resid 514 through 527 Processing helix chain 'F' and resid 530 through 545 removed outlier: 3.517A pdb=" N ALA F 534 " --> pdb=" O GLN F 530 " (cutoff:3.500A) Processing helix chain 'F' and resid 548 through 562 Processing helix chain 'F' and resid 564 through 579 removed outlier: 3.621A pdb=" N ALA F 568 " --> pdb=" O HIS F 564 " (cutoff:3.500A) Processing helix chain 'F' and resid 582 through 596 Processing helix chain 'F' and resid 598 through 617 removed outlier: 3.758A pdb=" N ALA F 602 " --> pdb=" O GLY F 598 " (cutoff:3.500A) Processing helix chain 'F' and resid 689 through 710 removed outlier: 3.575A pdb=" N MET F 693 " --> pdb=" O LEU F 689 " (cutoff:3.500A) Processing helix chain 'F' and resid 711 through 726 removed outlier: 3.917A pdb=" N ALA F 715 " --> pdb=" O LYS F 711 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LEU F 725 " --> pdb=" O GLU F 721 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE F 726 " --> pdb=" O ALA F 722 " (cutoff:3.500A) Processing helix chain 'F' and resid 729 through 744 removed outlier: 3.748A pdb=" N LEU F 733 " --> pdb=" O SER F 729 " (cutoff:3.500A) Processing helix chain 'F' and resid 746 through 758 Processing helix chain 'F' and resid 764 through 776 removed outlier: 3.562A pdb=" N GLN F 768 " --> pdb=" O VAL F 764 " (cutoff:3.500A) Processing helix chain 'F' and resid 780 through 794 Processing helix chain 'F' and resid 797 through 812 removed outlier: 4.156A pdb=" N TRP F 801 " --> pdb=" O ALA F 797 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ALA F 810 " --> pdb=" O GLU F 806 " (cutoff:3.500A) Processing helix chain 'F' and resid 813 through 829 Processing helix chain 'F' and resid 835 through 839 removed outlier: 3.514A pdb=" N ILE F 839 " --> pdb=" O PHE F 836 " (cutoff:3.500A) Processing helix chain 'G' and resid 8 through 17 Processing helix chain 'G' and resid 24 through 29 removed outlier: 4.463A pdb=" N ALA G 28 " --> pdb=" O PRO G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 34 through 35 No H-bonds generated for 'chain 'G' and resid 34 through 35' Processing helix chain 'G' and resid 36 through 45 Processing helix chain 'G' and resid 52 through 63 removed outlier: 4.095A pdb=" N VAL G 56 " --> pdb=" O LEU G 52 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N HIS G 58 " --> pdb=" O GLU G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 64 through 66 No H-bonds generated for 'chain 'G' and resid 64 through 66' Processing helix chain 'G' and resid 68 through 75 removed outlier: 3.780A pdb=" N THR G 75 " --> pdb=" O LEU G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 78 through 91 removed outlier: 3.745A pdb=" N LEU G 82 " --> pdb=" O PHE G 78 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA G 91 " --> pdb=" O LEU G 87 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 114 Processing helix chain 'G' and resid 176 through 190 removed outlier: 3.550A pdb=" N VAL G 180 " --> pdb=" O ASN G 176 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N CYS G 187 " --> pdb=" O PHE G 183 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N TYR G 188 " --> pdb=" O LEU G 184 " (cutoff:3.500A) Processing helix chain 'G' and resid 196 through 212 removed outlier: 3.600A pdb=" N LEU G 200 " --> pdb=" O PRO G 196 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N VAL G 212 " --> pdb=" O SER G 208 " (cutoff:3.500A) Processing helix chain 'G' and resid 216 through 222 removed outlier: 3.942A pdb=" N VAL G 220 " --> pdb=" O PRO G 216 " (cutoff:3.500A) Processing helix chain 'G' and resid 233 through 250 removed outlier: 3.811A pdb=" N MET G 237 " --> pdb=" O SER G 233 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N TYR G 249 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ASN G 250 " --> pdb=" O PHE G 246 " (cutoff:3.500A) Processing helix chain 'G' and resid 254 through 271 Processing helix chain 'G' and resid 272 through 285 removed outlier: 3.631A pdb=" N SER G 285 " --> pdb=" O ALA G 281 " (cutoff:3.500A) Processing helix chain 'H' and resid 17 through 31 Processing helix chain 'H' and resid 39 through 45 Processing helix chain 'H' and resid 46 through 51 removed outlier: 4.172A pdb=" N GLN H 51 " --> pdb=" O PRO H 47 " (cutoff:3.500A) Processing helix chain 'H' and resid 54 through 63 Processing helix chain 'H' and resid 71 through 81 removed outlier: 3.611A pdb=" N GLN H 81 " --> pdb=" O GLU H 77 " (cutoff:3.500A) Processing helix chain 'H' and resid 87 through 100 removed outlier: 3.666A pdb=" N TYR H 99 " --> pdb=" O ALA H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 108 through 121 Processing helix chain 'H' and resid 125 through 141 Processing helix chain 'H' and resid 149 through 158 Processing helix chain 'H' and resid 159 through 166 removed outlier: 6.386A pdb=" N ILE H 162 " --> pdb=" O GLY H 159 " (cutoff:3.500A) removed outlier: 5.980A pdb=" N HIS H 163 " --> pdb=" O LEU H 160 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS H 164 " --> pdb=" O ASP H 161 " (cutoff:3.500A) Processing helix chain 'I' and resid 30 through 35 Processing helix chain 'I' and resid 42 through 52 Processing helix chain 'I' and resid 57 through 75 Processing helix chain 'I' and resid 94 through 106 Processing helix chain 'I' and resid 125 through 140 Processing helix chain 'I' and resid 153 through 160 Processing helix chain 'I' and resid 161 through 170 Processing helix chain 'I' and resid 171 through 184 Processing helix chain 'I' and resid 208 through 214 removed outlier: 3.874A pdb=" N ILE I 212 " --> pdb=" O THR I 208 " (cutoff:3.500A) Processing helix chain 'I' and resid 225 through 233 Processing helix chain 'I' and resid 261 through 273 Processing helix chain 'I' and resid 310 through 314 Processing helix chain 'I' and resid 343 through 347 Processing helix chain 'I' and resid 348 through 370 Proline residue: I 355 - end of helix Processing helix chain 'J' and resid 17 through 31 Processing helix chain 'J' and resid 39 through 45 Processing helix chain 'J' and resid 46 through 51 removed outlier: 4.200A pdb=" N GLN J 51 " --> pdb=" O PRO J 47 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 63 Processing helix chain 'J' and resid 71 through 82 removed outlier: 4.173A pdb=" N PHE J 82 " --> pdb=" O GLY J 78 " (cutoff:3.500A) Processing helix chain 'J' and resid 87 through 100 Processing helix chain 'J' and resid 108 through 121 Processing helix chain 'J' and resid 125 through 141 Processing helix chain 'J' and resid 149 through 158 Processing helix chain 'J' and resid 159 through 166 removed outlier: 6.376A pdb=" N ILE J 162 " --> pdb=" O GLY J 159 " (cutoff:3.500A) removed outlier: 5.969A pdb=" N HIS J 163 " --> pdb=" O LEU J 160 " (cutoff:3.500A) Processing helix chain 'K' and resid 30 through 35 Processing helix chain 'K' and resid 42 through 52 Processing helix chain 'K' and resid 57 through 75 Processing helix chain 'K' and resid 94 through 106 Processing helix chain 'K' and resid 125 through 140 Processing helix chain 'K' and resid 153 through 160 Processing helix chain 'K' and resid 161 through 170 Processing helix chain 'K' and resid 171 through 184 removed outlier: 3.606A pdb=" N CYS K 184 " --> pdb=" O ASP K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 208 through 214 removed outlier: 3.735A pdb=" N ILE K 212 " --> pdb=" O THR K 208 " (cutoff:3.500A) Processing helix chain 'K' and resid 225 through 233 Processing helix chain 'K' and resid 261 through 273 Processing helix chain 'K' and resid 310 through 314 Processing helix chain 'K' and resid 343 through 347 removed outlier: 3.579A pdb=" N MET K 347 " --> pdb=" O PRO K 344 " (cutoff:3.500A) Processing helix chain 'K' and resid 348 through 370 Proline residue: K 355 - end of helix Processing sheet with id=AA1, first strand: chain 'A' and resid 538 through 540 removed outlier: 7.781A pdb=" N SER A 539 " --> pdb=" O ILE I 331 " (cutoff:3.500A) removed outlier: 9.071A pdb=" N GLN I 333 " --> pdb=" O SER A 539 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 1032 through 1033 Processing sheet with id=AA3, first strand: chain 'A' and resid 1782 through 1787 removed outlier: 6.868A pdb=" N LYS A1808 " --> pdb=" O LEU A1785 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ILE A1787 " --> pdb=" O LYS A1806 " (cutoff:3.500A) removed outlier: 7.680A pdb=" N LYS A1806 " --> pdb=" O ILE A1787 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N THR A1793 " --> pdb=" O LEU A1804 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 1782 through 1787 removed outlier: 6.868A pdb=" N LYS A1808 " --> pdb=" O LEU A1785 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ILE A1787 " --> pdb=" O LYS A1806 " (cutoff:3.500A) removed outlier: 7.680A pdb=" N LYS A1806 " --> pdb=" O ILE A1787 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA A1846 " --> pdb=" O CYS A1898 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N VAL A1895 " --> pdb=" O ALA A1888 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N ALA A1888 " --> pdb=" O VAL A1895 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N GLU A1897 " --> pdb=" O VAL A1886 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N VAL A1886 " --> pdb=" O GLU A1897 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1963 through 1965 Processing sheet with id=AA6, first strand: chain 'B' and resid 540 through 541 removed outlier: 7.169A pdb=" N THR B 541 " --> pdb=" O GLN K 333 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 1032 through 1033 Processing sheet with id=AA8, first strand: chain 'B' and resid 1782 through 1787 removed outlier: 6.789A pdb=" N LYS B1808 " --> pdb=" O LEU B1785 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N ILE B1787 " --> pdb=" O LYS B1806 " (cutoff:3.500A) removed outlier: 8.086A pdb=" N LYS B1806 " --> pdb=" O ILE B1787 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N CYS B1893 " --> pdb=" O THR B1889 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 1903 through 1904 Processing sheet with id=AB1, first strand: chain 'E' and resid 124 through 126 Processing sheet with id=AB2, first strand: chain 'G' and resid 124 through 126 removed outlier: 3.517A pdb=" N PHE G 125 " --> pdb=" O VAL G 160 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'I' and resid 78 through 79 removed outlier: 4.158A pdb=" N LEU I 79 " --> pdb=" O ALA I 188 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU I 190 " --> pdb=" O LEU I 79 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N LEU I 196 " --> pdb=" O LEU I 278 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N ILE I 277 " --> pdb=" O ILE I 303 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ILE I 305 " --> pdb=" O ILE I 277 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N ARG I 279 " --> pdb=" O ILE I 305 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N LEU I 302 " --> pdb=" O TYR I 291 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 248 through 250 Processing sheet with id=AB5, first strand: chain 'K' and resid 78 through 81 removed outlier: 3.620A pdb=" N LEU K 79 " --> pdb=" O ALA K 188 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU K 278 " --> pdb=" O LEU K 196 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ILE K 277 " --> pdb=" O ILE K 303 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N ILE K 305 " --> pdb=" O ILE K 277 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N ARG K 279 " --> pdb=" O ILE K 305 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'K' and resid 248 through 250 2885 hydrogen bonds defined for protein. 8480 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 15.82 Time building geometry restraints manager: 11.17 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 15594 1.35 - 1.46: 11336 1.46 - 1.58: 22282 1.58 - 1.70: 0 1.70 - 1.82: 504 Bond restraints: 49716 Sorted by residual: bond pdb=" CB ASN I 251 " pdb=" CG ASN I 251 " ideal model delta sigma weight residual 1.516 1.475 0.041 2.50e-02 1.60e+03 2.68e+00 bond pdb=" C ILE F 531 " pdb=" N PRO F 532 " ideal model delta sigma weight residual 1.334 1.366 -0.032 2.34e-02 1.83e+03 1.88e+00 bond pdb=" CB GLU A1281 " pdb=" CG GLU A1281 " ideal model delta sigma weight residual 1.520 1.560 -0.040 3.00e-02 1.11e+03 1.76e+00 bond pdb=" CA MET A2004 " pdb=" C MET A2004 " ideal model delta sigma weight residual 1.523 1.546 -0.023 1.80e-02 3.09e+03 1.65e+00 bond pdb=" CB ASN E 189 " pdb=" CG ASN E 189 " ideal model delta sigma weight residual 1.516 1.546 -0.030 2.50e-02 1.60e+03 1.48e+00 ... (remaining 49711 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.39: 66766 3.39 - 6.78: 407 6.78 - 10.17: 72 10.17 - 13.57: 13 13.57 - 16.96: 4 Bond angle restraints: 67262 Sorted by residual: angle pdb=" CA MET D 574 " pdb=" CB MET D 574 " pdb=" CG MET D 574 " ideal model delta sigma weight residual 114.10 123.99 -9.89 2.00e+00 2.50e-01 2.45e+01 angle pdb=" CA LEU A 158 " pdb=" CB LEU A 158 " pdb=" CG LEU A 158 " ideal model delta sigma weight residual 116.30 133.26 -16.96 3.50e+00 8.16e-02 2.35e+01 angle pdb=" CA LEU B 139 " pdb=" CB LEU B 139 " pdb=" CG LEU B 139 " ideal model delta sigma weight residual 116.30 132.77 -16.47 3.50e+00 8.16e-02 2.21e+01 angle pdb=" C LEU A 611 " pdb=" N ILE A 612 " pdb=" CA ILE A 612 " ideal model delta sigma weight residual 120.24 123.11 -2.87 6.30e-01 2.52e+00 2.08e+01 angle pdb=" C GLY A 166 " pdb=" N MET A 167 " pdb=" CA MET A 167 " ideal model delta sigma weight residual 122.54 115.53 7.01 1.65e+00 3.67e-01 1.81e+01 ... (remaining 67257 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.91: 25850 17.91 - 35.82: 3253 35.82 - 53.72: 780 53.72 - 71.63: 131 71.63 - 89.54: 62 Dihedral angle restraints: 30076 sinusoidal: 12230 harmonic: 17846 Sorted by residual: dihedral pdb=" CA ASP G 115 " pdb=" C ASP G 115 " pdb=" N LYS G 116 " pdb=" CA LYS G 116 " ideal model delta harmonic sigma weight residual 180.00 153.17 26.83 0 5.00e+00 4.00e-02 2.88e+01 dihedral pdb=" CA TYR I 258 " pdb=" C TYR I 258 " pdb=" N PHE I 259 " pdb=" CA PHE I 259 " ideal model delta harmonic sigma weight residual 180.00 154.98 25.02 0 5.00e+00 4.00e-02 2.51e+01 dihedral pdb=" CA TYR K 258 " pdb=" C TYR K 258 " pdb=" N PHE K 259 " pdb=" CA PHE K 259 " ideal model delta harmonic sigma weight residual 180.00 156.34 23.66 0 5.00e+00 4.00e-02 2.24e+01 ... (remaining 30073 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.093: 7262 0.093 - 0.186: 301 0.186 - 0.279: 11 0.279 - 0.372: 0 0.372 - 0.465: 1 Chirality restraints: 7575 Sorted by residual: chirality pdb=" CB ILE I 81 " pdb=" CA ILE I 81 " pdb=" CG1 ILE I 81 " pdb=" CG2 ILE I 81 " both_signs ideal model delta sigma weight residual False 2.64 2.18 0.46 2.00e-01 2.50e+01 5.40e+00 chirality pdb=" CG LEU G 105 " pdb=" CB LEU G 105 " pdb=" CD1 LEU G 105 " pdb=" CD2 LEU G 105 " both_signs ideal model delta sigma weight residual False -2.59 -2.32 -0.27 2.00e-01 2.50e+01 1.80e+00 chirality pdb=" CG LEU F 368 " pdb=" CB LEU F 368 " pdb=" CD1 LEU F 368 " pdb=" CD2 LEU F 368 " both_signs ideal model delta sigma weight residual False -2.59 -2.34 -0.25 2.00e-01 2.50e+01 1.52e+00 ... (remaining 7572 not shown) Planarity restraints: 8519 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PHE K 96 " 0.015 2.00e-02 2.50e+03 3.09e-02 9.53e+00 pdb=" C PHE K 96 " -0.053 2.00e-02 2.50e+03 pdb=" O PHE K 96 " 0.020 2.00e-02 2.50e+03 pdb=" N ASP K 97 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA CYS I 256 " -0.015 2.00e-02 2.50e+03 2.96e-02 8.76e+00 pdb=" C CYS I 256 " 0.051 2.00e-02 2.50e+03 pdb=" O CYS I 256 " -0.020 2.00e-02 2.50e+03 pdb=" N SER I 257 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PHE I 96 " -0.014 2.00e-02 2.50e+03 2.85e-02 8.12e+00 pdb=" C PHE I 96 " 0.049 2.00e-02 2.50e+03 pdb=" O PHE I 96 " -0.018 2.00e-02 2.50e+03 pdb=" N ASP I 97 " -0.017 2.00e-02 2.50e+03 ... (remaining 8516 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.64: 575 2.64 - 3.20: 45561 3.20 - 3.77: 76308 3.77 - 4.33: 94626 4.33 - 4.90: 153689 Nonbonded interactions: 370759 Sorted by model distance: nonbonded pdb=" OH TYR F 278 " pdb=" OE2 GLU F 327 " model vdw 2.073 3.040 nonbonded pdb=" O LEU A 187 " pdb=" OG SER A 191 " model vdw 2.136 3.040 nonbonded pdb=" OG SER K 233 " pdb=" O TYR K 258 " model vdw 2.156 3.040 nonbonded pdb=" OH TYR A 144 " pdb=" OD1 ASN A 199 " model vdw 2.162 3.040 nonbonded pdb=" O SER B 203 " pdb=" NZ LYS B 207 " model vdw 2.175 3.120 ... (remaining 370754 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'D' selection = chain 'F' } ncs_group { reference = chain 'E' selection = chain 'G' } ncs_group { reference = (chain 'H' and (resid 16 through 80 or resid 82 through 170 or resid 201 through \ 204)) selection = (chain 'J' and (resid 16 through 80 or resid 82 through 170 or resid 201 through \ 204)) } ncs_group { reference = (chain 'I' and (resid 11 through 241 or resid 245 through 370)) selection = (chain 'K' and (resid 11 through 291 or resid 300 through 370)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.49 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.120 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 1.640 Check model and map are aligned: 0.290 Set scattering table: 0.350 Process input model: 82.450 Find NCS groups from input model: 1.260 Set up NCS constraints: 0.190 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 93.380 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7885 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 49716 Z= 0.171 Angle : 0.730 16.958 67262 Z= 0.364 Chirality : 0.042 0.465 7575 Planarity : 0.004 0.057 8519 Dihedral : 16.802 89.539 18472 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 11.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.68 % Favored : 95.32 % Rotamer: Outliers : 2.32 % Allowed : 22.70 % Favored : 74.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.11), residues: 5915 helix: 1.42 (0.08), residues: 3850 sheet: -0.13 (0.43), residues: 136 loop : -1.41 (0.14), residues: 1929 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP A1689 HIS 0.009 0.001 HIS B 622 PHE 0.040 0.001 PHE B 737 TYR 0.031 0.001 TYR A 374 ARG 0.011 0.000 ARG I 289 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 547 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 424 time to evaluate : 4.480 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 162 HIS cc_start: 0.8776 (m-70) cc_final: 0.8547 (m-70) REVERT: A 322 PHE cc_start: 0.5573 (m-80) cc_final: 0.5325 (m-10) REVERT: A 330 ARG cc_start: 0.9259 (tpt90) cc_final: 0.8961 (ptt90) REVERT: A 445 MET cc_start: 0.8414 (OUTLIER) cc_final: 0.7883 (mpp) REVERT: A 634 MET cc_start: 0.9145 (ptp) cc_final: 0.8780 (pmm) REVERT: A 663 LEU cc_start: 0.9446 (mt) cc_final: 0.9245 (tp) REVERT: A 711 ASN cc_start: 0.9502 (t0) cc_final: 0.9194 (m-40) REVERT: A 777 LEU cc_start: 0.9125 (tp) cc_final: 0.8820 (pp) REVERT: A 795 PHE cc_start: 0.9139 (OUTLIER) cc_final: 0.8588 (t80) REVERT: A 1539 GLN cc_start: 0.8104 (OUTLIER) cc_final: 0.7900 (pp30) REVERT: A 1713 ASP cc_start: 0.9355 (t0) cc_final: 0.8704 (t0) REVERT: A 1717 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8553 (mm-30) REVERT: A 1723 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8347 (pp) REVERT: A 2000 MET cc_start: 0.7474 (pmm) cc_final: 0.7103 (pmm) REVERT: B 59 MET cc_start: 0.5173 (ppp) cc_final: 0.4767 (ptt) REVERT: B 299 TYR cc_start: 0.8256 (t80) cc_final: 0.7934 (t80) REVERT: B 374 TYR cc_start: 0.8308 (OUTLIER) cc_final: 0.7462 (t80) REVERT: B 375 LEU cc_start: 0.8701 (tt) cc_final: 0.8267 (mt) REVERT: B 377 MET cc_start: 0.9339 (mpp) cc_final: 0.8911 (mpp) REVERT: B 378 PHE cc_start: 0.8770 (m-10) cc_final: 0.8200 (m-10) REVERT: B 380 MET cc_start: 0.8814 (ptt) cc_final: 0.8453 (ppp) REVERT: B 591 PHE cc_start: 0.9207 (m-10) cc_final: 0.8963 (m-10) REVERT: B 771 ILE cc_start: 0.9246 (pt) cc_final: 0.9004 (mp) REVERT: B 795 PHE cc_start: 0.9206 (OUTLIER) cc_final: 0.8725 (t80) REVERT: B 870 ASN cc_start: 0.9087 (m-40) cc_final: 0.8865 (m-40) REVERT: B 1051 GLU cc_start: 0.8752 (tm-30) cc_final: 0.8339 (pp20) REVERT: B 1818 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.7040 (tm-30) REVERT: D 348 ILE cc_start: 0.8163 (OUTLIER) cc_final: 0.7909 (mm) REVERT: D 569 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8523 (mm) REVERT: E 96 HIS cc_start: 0.5737 (p-80) cc_final: 0.4473 (p-80) REVERT: F 259 MET cc_start: 0.8809 (mmp) cc_final: 0.8296 (mmm) REVERT: F 273 MET cc_start: 0.7011 (mpp) cc_final: 0.6464 (pmm) REVERT: F 369 LEU cc_start: 0.8823 (OUTLIER) cc_final: 0.8416 (mt) REVERT: F 506 ARG cc_start: 0.8717 (OUTLIER) cc_final: 0.8044 (tpt-90) REVERT: F 595 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8974 (mm) REVERT: F 750 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8153 (ptt90) REVERT: G 64 TYR cc_start: 0.7977 (OUTLIER) cc_final: 0.6664 (m-80) REVERT: G 112 GLU cc_start: 0.8561 (tp30) cc_final: 0.8253 (tp30) REVERT: G 181 LEU cc_start: 0.8731 (mp) cc_final: 0.8520 (mm) REVERT: H 44 MET cc_start: -0.1118 (tmm) cc_final: -0.2400 (mtp) REVERT: H 119 MET cc_start: 0.3388 (ptp) cc_final: 0.2055 (tpt) REVERT: H 166 MET cc_start: -0.0433 (mpp) cc_final: -0.2162 (ttm) REVERT: I 84 PRO cc_start: 0.6158 (Cg_endo) cc_final: 0.5874 (Cg_exo) REVERT: I 251 ASN cc_start: -0.1019 (OUTLIER) cc_final: -0.1760 (t0) REVERT: J 44 MET cc_start: 0.1070 (mmm) cc_final: -0.0003 (mtm) REVERT: J 165 LYS cc_start: -0.0048 (OUTLIER) cc_final: -0.1012 (tmtt) REVERT: J 166 MET cc_start: -0.2889 (mtt) cc_final: -0.3862 (mtt) REVERT: K 191 MET cc_start: 0.0795 (mmt) cc_final: 0.0376 (tmm) REVERT: K 329 MET cc_start: 0.3349 (ttt) cc_final: 0.2887 (tpp) outliers start: 123 outliers final: 90 residues processed: 521 average time/residue: 0.4456 time to fit residues: 405.8562 Evaluate side-chains 505 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 399 time to evaluate : 4.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 395 PHE Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 1170 ASN Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1363 ASP Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1539 GLN Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1650 ILE Chi-restraints excluded: chain A residue 1683 LEU Chi-restraints excluded: chain A residue 1710 ASP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1815 SER Chi-restraints excluded: chain A residue 1860 LEU Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1997 THR Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 324 ILE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 655 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 713 LEU Chi-restraints excluded: chain B residue 769 VAL Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 1205 ASP Chi-restraints excluded: chain B residue 1264 PHE Chi-restraints excluded: chain B residue 1273 GLU Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1358 SER Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1809 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1855 CYS Chi-restraints excluded: chain B residue 1860 LEU Chi-restraints excluded: chain B residue 1899 ILE Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 1950 LEU Chi-restraints excluded: chain B residue 2034 VAL Chi-restraints excluded: chain D residue 264 GLN Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 731 ASN Chi-restraints excluded: chain E residue 38 VAL Chi-restraints excluded: chain E residue 72 LEU Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 160 VAL Chi-restraints excluded: chain E residue 203 LEU Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 354 ASP Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 398 HIS Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 506 ARG Chi-restraints excluded: chain F residue 508 HIS Chi-restraints excluded: chain F residue 523 LEU Chi-restraints excluded: chain F residue 548 ASP Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 605 THR Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 750 ARG Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 64 TYR Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 134 TRP Chi-restraints excluded: chain I residue 143 THR Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 165 LYS Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 79 LEU Chi-restraints excluded: chain K residue 288 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 508 optimal weight: 10.0000 chunk 456 optimal weight: 7.9990 chunk 253 optimal weight: 0.7980 chunk 155 optimal weight: 9.9990 chunk 307 optimal weight: 8.9990 chunk 243 optimal weight: 0.9990 chunk 471 optimal weight: 3.9990 chunk 182 optimal weight: 10.0000 chunk 286 optimal weight: 2.9990 chunk 351 optimal weight: 2.9990 chunk 546 optimal weight: 20.0000 overall best weight: 2.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 572 ASN A 732 ASN A1213 HIS A1519 GLN ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1545 ASN A1631 HIS A1685 HIS A1714 GLN A1739 ASN ** B 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 979 HIS B1085 ASN B1138 ASN ** B1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS B1223 ASN B1325 GLN B1372 ASN ** B1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1681 GLN B1743 ASN B1870 ASN B1873 GLN B1962 ASN D 188 GLN D 515 HIS D 738 GLN D 763 HIS ** F 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 280 ASN F 515 HIS F 608 HIS F 738 GLN F 768 GLN F 809 GLN F 811 GLN G 119 HIS G 166 HIS G 257 GLN I 94 GLN I 327 ASN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7938 moved from start: 0.0858 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 49716 Z= 0.222 Angle : 0.645 11.974 67262 Z= 0.325 Chirality : 0.041 0.243 7575 Planarity : 0.004 0.063 8519 Dihedral : 6.866 70.425 6745 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 9.86 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.06 % Favored : 94.93 % Rotamer: Outliers : 3.78 % Allowed : 20.51 % Favored : 75.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.11), residues: 5915 helix: 1.58 (0.08), residues: 3921 sheet: -0.20 (0.42), residues: 137 loop : -1.38 (0.15), residues: 1857 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A1689 HIS 0.007 0.001 HIS B 622 PHE 0.035 0.002 PHE B 133 TYR 0.032 0.001 TYR A 600 ARG 0.007 0.000 ARG E 65 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 623 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 422 time to evaluate : 4.475 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 162 HIS cc_start: 0.8855 (m-70) cc_final: 0.8574 (m-70) REVERT: A 445 MET cc_start: 0.8308 (OUTLIER) cc_final: 0.7800 (mpp) REVERT: A 634 MET cc_start: 0.9155 (ptp) cc_final: 0.8784 (pmm) REVERT: A 887 PHE cc_start: 0.8039 (OUTLIER) cc_final: 0.7687 (t80) REVERT: A 1723 LEU cc_start: 0.8600 (OUTLIER) cc_final: 0.8354 (pp) REVERT: A 2027 VAL cc_start: 0.9225 (OUTLIER) cc_final: 0.9001 (p) REVERT: B 59 MET cc_start: 0.5281 (ppp) cc_final: 0.4884 (ptt) REVERT: B 299 TYR cc_start: 0.8276 (t80) cc_final: 0.7950 (t80) REVERT: B 374 TYR cc_start: 0.8351 (OUTLIER) cc_final: 0.7357 (t80) REVERT: B 375 LEU cc_start: 0.8640 (tt) cc_final: 0.8275 (mt) REVERT: B 378 PHE cc_start: 0.8788 (m-10) cc_final: 0.7875 (m-10) REVERT: B 406 GLN cc_start: 0.9337 (OUTLIER) cc_final: 0.8862 (tp-100) REVERT: B 591 PHE cc_start: 0.9251 (m-10) cc_final: 0.8933 (m-10) REVERT: B 795 PHE cc_start: 0.9216 (OUTLIER) cc_final: 0.8711 (t80) REVERT: B 870 ASN cc_start: 0.9105 (m-40) cc_final: 0.8895 (m-40) REVERT: B 1666 MET cc_start: 0.8864 (mmp) cc_final: 0.8581 (mmp) REVERT: B 1818 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.6920 (tm-30) REVERT: B 2000 MET cc_start: 0.8628 (tmm) cc_final: 0.8178 (ptt) REVERT: D 569 LEU cc_start: 0.8881 (OUTLIER) cc_final: 0.8525 (mm) REVERT: E 171 MET cc_start: 0.8158 (tpp) cc_final: 0.7857 (tpp) REVERT: F 176 TYR cc_start: 0.6778 (m-10) cc_final: 0.6562 (m-10) REVERT: F 259 MET cc_start: 0.8974 (mmp) cc_final: 0.8672 (mmm) REVERT: F 273 MET cc_start: 0.7120 (mpp) cc_final: 0.6711 (pmm) REVERT: F 369 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8427 (mt) REVERT: F 595 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.9033 (mm) REVERT: G 64 TYR cc_start: 0.7934 (OUTLIER) cc_final: 0.6670 (m-80) REVERT: H 44 MET cc_start: -0.1234 (tmm) cc_final: -0.2533 (mtp) REVERT: H 119 MET cc_start: 0.3289 (ptp) cc_final: 0.1932 (tpt) REVERT: H 166 MET cc_start: -0.0911 (mpp) cc_final: -0.2627 (ttm) REVERT: J 44 MET cc_start: 0.1038 (mmm) cc_final: 0.0019 (mtm) REVERT: K 85 VAL cc_start: -0.2192 (OUTLIER) cc_final: -0.3280 (m) REVERT: K 191 MET cc_start: 0.0865 (mmt) cc_final: 0.0455 (ttp) REVERT: K 329 MET cc_start: 0.3081 (ttt) cc_final: 0.2599 (tpp) outliers start: 201 outliers final: 122 residues processed: 591 average time/residue: 0.4622 time to fit residues: 476.7555 Evaluate side-chains 527 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 392 time to evaluate : 4.432 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 865 ARG Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 1084 LEU Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1324 LEU Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1650 ILE Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1683 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1787 ILE Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1997 THR Chi-restraints excluded: chain A residue 2027 VAL Chi-restraints excluded: chain A residue 2035 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 324 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 565 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 729 LEU Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1170 ASN Chi-restraints excluded: chain B residue 1173 MET Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1313 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1363 ASP Chi-restraints excluded: chain B residue 1494 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1650 ILE Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1776 LEU Chi-restraints excluded: chain B residue 1785 LEU Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1855 CYS Chi-restraints excluded: chain B residue 1860 LEU Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 1942 SER Chi-restraints excluded: chain B residue 2031 MET Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain B residue 2041 MET Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 417 VAL Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 731 ASN Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain E residue 104 LEU Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 203 LEU Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 261 ILE Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 392 PHE Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 398 HIS Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 508 HIS Chi-restraints excluded: chain F residue 523 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 29 THR Chi-restraints excluded: chain G residue 64 TYR Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 119 HIS Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 210 ILE Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 134 TRP Chi-restraints excluded: chain I residue 143 THR Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 288 TYR Chi-restraints excluded: chain K residue 322 LEU Chi-restraints excluded: chain K residue 365 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 303 optimal weight: 8.9990 chunk 169 optimal weight: 8.9990 chunk 454 optimal weight: 7.9990 chunk 372 optimal weight: 3.9990 chunk 150 optimal weight: 2.9990 chunk 547 optimal weight: 30.0000 chunk 591 optimal weight: 0.6980 chunk 487 optimal weight: 0.7980 chunk 543 optimal weight: 20.0000 chunk 186 optimal weight: 0.0970 chunk 439 optimal weight: 2.9990 overall best weight: 1.5182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 457 ASN A1213 HIS A1223 ASN ** A1934 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** B1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN F 768 GLN I 194 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7918 moved from start: 0.1072 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 49716 Z= 0.176 Angle : 0.618 12.773 67262 Z= 0.306 Chirality : 0.040 0.281 7575 Planarity : 0.004 0.063 8519 Dihedral : 6.187 59.594 6662 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 8.89 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.57 % Favored : 95.42 % Rotamer: Outliers : 3.87 % Allowed : 21.07 % Favored : 75.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.11), residues: 5915 helix: 1.67 (0.08), residues: 3911 sheet: -0.25 (0.43), residues: 137 loop : -1.30 (0.15), residues: 1867 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A1596 HIS 0.006 0.001 HIS B 622 PHE 0.029 0.001 PHE H 96 TYR 0.022 0.001 TYR B1919 ARG 0.007 0.000 ARG B1922 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 638 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 432 time to evaluate : 4.520 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 162 HIS cc_start: 0.8823 (m-70) cc_final: 0.8576 (m-70) REVERT: A 445 MET cc_start: 0.8274 (OUTLIER) cc_final: 0.7730 (mpp) REVERT: A 628 ARG cc_start: 0.8252 (mtp180) cc_final: 0.7962 (ttt-90) REVERT: A 634 MET cc_start: 0.9093 (ptp) cc_final: 0.8798 (pmm) REVERT: A 711 ASN cc_start: 0.9517 (t0) cc_final: 0.9215 (m-40) REVERT: A 795 PHE cc_start: 0.9147 (OUTLIER) cc_final: 0.8587 (t80) REVERT: A 887 PHE cc_start: 0.8003 (OUTLIER) cc_final: 0.7648 (t80) REVERT: A 1140 MET cc_start: 0.8539 (tpp) cc_final: 0.8334 (tpp) REVERT: A 1539 GLN cc_start: 0.8088 (OUTLIER) cc_final: 0.7793 (pp30) REVERT: A 1723 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8339 (pp) REVERT: A 2027 VAL cc_start: 0.9175 (OUTLIER) cc_final: 0.8951 (p) REVERT: B 299 TYR cc_start: 0.8261 (t80) cc_final: 0.7983 (t80) REVERT: B 374 TYR cc_start: 0.8374 (OUTLIER) cc_final: 0.7892 (t80) REVERT: B 375 LEU cc_start: 0.8602 (tt) cc_final: 0.8309 (mt) REVERT: B 377 MET cc_start: 0.9353 (mpp) cc_final: 0.9018 (mpp) REVERT: B 380 MET cc_start: 0.8580 (ptt) cc_final: 0.8260 (ppp) REVERT: B 406 GLN cc_start: 0.9307 (OUTLIER) cc_final: 0.8617 (tp-100) REVERT: B 591 PHE cc_start: 0.9232 (m-10) cc_final: 0.8916 (m-10) REVERT: B 795 PHE cc_start: 0.9175 (OUTLIER) cc_final: 0.8668 (t80) REVERT: B 1051 GLU cc_start: 0.8767 (tm-30) cc_final: 0.8350 (pp20) REVERT: B 1666 MET cc_start: 0.8904 (mmp) cc_final: 0.8698 (mmp) REVERT: B 1842 ILE cc_start: 0.7415 (OUTLIER) cc_final: 0.6935 (pt) REVERT: B 2000 MET cc_start: 0.8497 (tmm) cc_final: 0.8003 (ptt) REVERT: B 2017 MET cc_start: 0.8817 (mmm) cc_final: 0.8590 (mmm) REVERT: D 569 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8550 (mm) REVERT: F 176 TYR cc_start: 0.6821 (m-10) cc_final: 0.6492 (m-10) REVERT: F 256 ASN cc_start: 0.9267 (p0) cc_final: 0.9054 (p0) REVERT: F 259 MET cc_start: 0.9006 (mmp) cc_final: 0.8692 (mmm) REVERT: F 273 MET cc_start: 0.7095 (mpp) cc_final: 0.6760 (pmm) REVERT: F 327 GLU cc_start: 0.8804 (mm-30) cc_final: 0.8591 (mp0) REVERT: F 369 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8482 (mt) REVERT: F 704 GLU cc_start: 0.8733 (OUTLIER) cc_final: 0.8303 (tp30) REVERT: F 706 TYR cc_start: 0.7991 (OUTLIER) cc_final: 0.7616 (t80) REVERT: F 746 MET cc_start: 0.7637 (pmm) cc_final: 0.7238 (mmm) REVERT: G 26 ASN cc_start: 0.6035 (t0) cc_final: 0.5663 (t0) REVERT: G 64 TYR cc_start: 0.7824 (OUTLIER) cc_final: 0.6705 (m-80) REVERT: G 188 TYR cc_start: 0.5164 (OUTLIER) cc_final: 0.4943 (t80) REVERT: H 44 MET cc_start: -0.0996 (tmm) cc_final: -0.2250 (mtp) REVERT: H 119 MET cc_start: 0.3328 (ptp) cc_final: 0.1952 (tpt) REVERT: H 166 MET cc_start: -0.0918 (mpp) cc_final: -0.2611 (ttm) REVERT: I 251 ASN cc_start: -0.0865 (OUTLIER) cc_final: -0.1759 (t0) REVERT: J 44 MET cc_start: 0.1112 (mmm) cc_final: -0.0028 (mtm) REVERT: J 101 MET cc_start: -0.0962 (tpp) cc_final: -0.1356 (tpt) REVERT: K 85 VAL cc_start: -0.1937 (OUTLIER) cc_final: -0.3116 (m) REVERT: K 191 MET cc_start: 0.0962 (mmt) cc_final: 0.0554 (ttp) REVERT: K 329 MET cc_start: 0.3033 (ttt) cc_final: 0.2551 (tpp) outliers start: 206 outliers final: 128 residues processed: 595 average time/residue: 0.4448 time to fit residues: 463.7649 Evaluate side-chains 544 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 398 time to evaluate : 4.430 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 456 GLU Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 844 VAL Chi-restraints excluded: chain A residue 865 ARG Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 1084 LEU Chi-restraints excluded: chain A residue 1170 ASN Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1315 ASP Chi-restraints excluded: chain A residue 1324 LEU Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1539 GLN Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1586 VAL Chi-restraints excluded: chain A residue 1593 LEU Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1650 ILE Chi-restraints excluded: chain A residue 1683 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1787 ILE Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1997 THR Chi-restraints excluded: chain A residue 2027 VAL Chi-restraints excluded: chain A residue 2035 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 324 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 565 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1065 LEU Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1156 MET Chi-restraints excluded: chain B residue 1173 MET Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1313 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1363 ASP Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1492 LEU Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1586 VAL Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1842 ILE Chi-restraints excluded: chain B residue 1860 LEU Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 1950 LEU Chi-restraints excluded: chain B residue 2031 MET Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain B residue 2041 MET Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 336 GLU Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 775 HIS Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain E residue 104 LEU Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 203 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 319 PHE Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 392 PHE Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 398 HIS Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 508 HIS Chi-restraints excluded: chain F residue 523 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 572 ILE Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 706 TYR Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 64 TYR Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 188 TYR Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 195 MET Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 143 THR Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 51 MET Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 288 TYR Chi-restraints excluded: chain K residue 322 LEU Chi-restraints excluded: chain K residue 365 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 541 optimal weight: 8.9990 chunk 411 optimal weight: 20.0000 chunk 284 optimal weight: 0.0040 chunk 60 optimal weight: 0.5980 chunk 261 optimal weight: 0.9980 chunk 367 optimal weight: 0.7980 chunk 549 optimal weight: 10.0000 chunk 581 optimal weight: 2.9990 chunk 287 optimal weight: 0.0570 chunk 520 optimal weight: 5.9990 chunk 156 optimal weight: 3.9990 overall best weight: 0.4910 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 677 ASN A1213 HIS A1934 GLN ** B1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** B1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 776 GLN ** E 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN G 110 ASN G 119 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7875 moved from start: 0.1302 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 49716 Z= 0.145 Angle : 0.616 13.732 67262 Z= 0.299 Chirality : 0.040 0.329 7575 Planarity : 0.004 0.062 8519 Dihedral : 5.889 59.230 6643 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 8.18 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.43 % Favored : 95.55 % Rotamer: Outliers : 3.38 % Allowed : 21.41 % Favored : 75.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.11), residues: 5915 helix: 1.72 (0.08), residues: 3915 sheet: -0.24 (0.43), residues: 135 loop : -1.26 (0.15), residues: 1865 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 676 HIS 0.014 0.001 HIS E 58 PHE 0.037 0.001 PHE G 246 TYR 0.027 0.001 TYR A 374 ARG 0.007 0.000 ARG A1529 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 628 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 448 time to evaluate : 4.432 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9501 (mp) cc_final: 0.9172 (mp) REVERT: A 162 HIS cc_start: 0.8812 (m-70) cc_final: 0.8547 (m-70) REVERT: A 445 MET cc_start: 0.8229 (OUTLIER) cc_final: 0.7919 (mtp) REVERT: A 634 MET cc_start: 0.9094 (ptp) cc_final: 0.8807 (pmm) REVERT: A 711 ASN cc_start: 0.9511 (t0) cc_final: 0.9203 (m-40) REVERT: A 777 LEU cc_start: 0.9098 (tp) cc_final: 0.8803 (pp) REVERT: A 795 PHE cc_start: 0.9130 (OUTLIER) cc_final: 0.8594 (t80) REVERT: A 887 PHE cc_start: 0.7938 (OUTLIER) cc_final: 0.7537 (t80) REVERT: A 1140 MET cc_start: 0.8489 (tpp) cc_final: 0.8278 (tpp) REVERT: A 1539 GLN cc_start: 0.7949 (OUTLIER) cc_final: 0.7730 (pp30) REVERT: A 1723 LEU cc_start: 0.8621 (OUTLIER) cc_final: 0.8345 (pp) REVERT: A 1916 MET cc_start: 0.7828 (mmm) cc_final: 0.7279 (ptt) REVERT: A 2027 VAL cc_start: 0.9096 (OUTLIER) cc_final: 0.8865 (p) REVERT: A 2041 MET cc_start: 0.8957 (mmp) cc_final: 0.8726 (mmp) REVERT: B 141 ASP cc_start: 0.9079 (t0) cc_final: 0.8850 (m-30) REVERT: B 158 LEU cc_start: 0.9558 (mt) cc_final: 0.9275 (pp) REVERT: B 299 TYR cc_start: 0.8280 (t80) cc_final: 0.7989 (t80) REVERT: B 374 TYR cc_start: 0.8313 (OUTLIER) cc_final: 0.7355 (t80) REVERT: B 375 LEU cc_start: 0.8614 (tt) cc_final: 0.8251 (mt) REVERT: B 377 MET cc_start: 0.9346 (mpp) cc_final: 0.8958 (mpp) REVERT: B 378 PHE cc_start: 0.8756 (m-10) cc_final: 0.7919 (m-10) REVERT: B 380 MET cc_start: 0.8605 (ptt) cc_final: 0.8249 (ppp) REVERT: B 589 GLU cc_start: 0.9216 (pp20) cc_final: 0.8786 (pm20) REVERT: B 795 PHE cc_start: 0.9151 (OUTLIER) cc_final: 0.8609 (t80) REVERT: B 1666 MET cc_start: 0.8916 (mmp) cc_final: 0.8675 (mmp) REVERT: B 1818 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.7055 (tm-30) REVERT: D 348 ILE cc_start: 0.8221 (OUTLIER) cc_final: 0.7950 (mm) REVERT: D 569 LEU cc_start: 0.8853 (OUTLIER) cc_final: 0.8332 (mm) REVERT: E 96 HIS cc_start: 0.5821 (p-80) cc_final: 0.4560 (p-80) REVERT: E 276 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8749 (tt) REVERT: F 259 MET cc_start: 0.9064 (mmp) cc_final: 0.8734 (mmm) REVERT: F 273 MET cc_start: 0.7010 (mpp) cc_final: 0.6761 (pmm) REVERT: F 327 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8551 (mp0) REVERT: F 369 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8458 (mt) REVERT: F 557 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.9065 (mp) REVERT: F 704 GLU cc_start: 0.8728 (OUTLIER) cc_final: 0.8283 (tp30) REVERT: F 706 TYR cc_start: 0.7935 (OUTLIER) cc_final: 0.7584 (t80) REVERT: F 746 MET cc_start: 0.7589 (pmm) cc_final: 0.7223 (mmm) REVERT: G 26 ASN cc_start: 0.6015 (t0) cc_final: 0.5236 (t0) REVERT: G 64 TYR cc_start: 0.7796 (OUTLIER) cc_final: 0.6692 (m-80) REVERT: G 188 TYR cc_start: 0.5140 (OUTLIER) cc_final: 0.4923 (t80) REVERT: H 44 MET cc_start: -0.1132 (tmm) cc_final: -0.2354 (mtp) REVERT: H 119 MET cc_start: 0.3308 (ptp) cc_final: 0.1925 (tpp) REVERT: H 166 MET cc_start: -0.0873 (mpp) cc_final: -0.2671 (ttm) REVERT: I 251 ASN cc_start: -0.0474 (OUTLIER) cc_final: -0.1780 (t0) REVERT: J 44 MET cc_start: 0.1098 (mmm) cc_final: -0.0030 (mtm) REVERT: K 85 VAL cc_start: -0.1848 (OUTLIER) cc_final: -0.3044 (m) REVERT: K 191 MET cc_start: 0.1002 (mmt) cc_final: 0.0582 (ttp) REVERT: K 329 MET cc_start: 0.3007 (ttt) cc_final: 0.2488 (tpp) outliers start: 180 outliers final: 98 residues processed: 594 average time/residue: 0.4336 time to fit residues: 451.9062 Evaluate side-chains 525 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 407 time to evaluate : 4.387 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1539 GLN Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1593 LEU Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 2027 VAL Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 132 SER Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 324 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 408 ASN Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1065 LEU Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1156 MET Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1809 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 336 GLU Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 776 GLN Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 203 LEU Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 508 HIS Chi-restraints excluded: chain F residue 523 LEU Chi-restraints excluded: chain F residue 557 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 706 TYR Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 731 ASN Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 59 GLN Chi-restraints excluded: chain G residue 64 TYR Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 188 TYR Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 155 HIS Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 288 TYR Chi-restraints excluded: chain K residue 365 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 484 optimal weight: 0.7980 chunk 330 optimal weight: 6.9990 chunk 8 optimal weight: 10.0000 chunk 433 optimal weight: 9.9990 chunk 240 optimal weight: 1.9990 chunk 496 optimal weight: 0.3980 chunk 402 optimal weight: 0.9990 chunk 0 optimal weight: 10.0000 chunk 297 optimal weight: 0.9980 chunk 522 optimal weight: 5.9990 chunk 146 optimal weight: 20.0000 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1213 HIS ** A1934 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** B1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 776 GLN ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7889 moved from start: 0.1473 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 49716 Z= 0.156 Angle : 0.617 13.909 67262 Z= 0.298 Chirality : 0.040 0.374 7575 Planarity : 0.004 0.060 8519 Dihedral : 5.741 59.626 6632 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.45 % Favored : 95.54 % Rotamer: Outliers : 3.48 % Allowed : 21.56 % Favored : 74.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.19 (0.11), residues: 5915 helix: 1.74 (0.08), residues: 3929 sheet: -0.26 (0.41), residues: 150 loop : -1.24 (0.15), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 676 HIS 0.005 0.001 HIS K 281 PHE 0.031 0.001 PHE G 246 TYR 0.017 0.001 TYR A 99 ARG 0.005 0.000 ARG A1529 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 608 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 423 time to evaluate : 5.085 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9523 (mt) cc_final: 0.9156 (mm) REVERT: A 162 HIS cc_start: 0.8827 (m-70) cc_final: 0.8567 (m-70) REVERT: A 445 MET cc_start: 0.8201 (OUTLIER) cc_final: 0.7934 (mtp) REVERT: A 628 ARG cc_start: 0.8230 (mtp180) cc_final: 0.7942 (ttt180) REVERT: A 634 MET cc_start: 0.9184 (ptp) cc_final: 0.8834 (pmm) REVERT: A 711 ASN cc_start: 0.9516 (t0) cc_final: 0.9207 (m-40) REVERT: A 777 LEU cc_start: 0.9109 (tp) cc_final: 0.8820 (pp) REVERT: A 795 PHE cc_start: 0.9146 (OUTLIER) cc_final: 0.8600 (t80) REVERT: A 887 PHE cc_start: 0.7948 (OUTLIER) cc_final: 0.7578 (t80) REVERT: A 1065 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9000 (tt) REVERT: A 1140 MET cc_start: 0.8510 (tpp) cc_final: 0.8300 (tpp) REVERT: A 1723 LEU cc_start: 0.8643 (OUTLIER) cc_final: 0.8358 (pp) REVERT: A 1916 MET cc_start: 0.7848 (mmm) cc_final: 0.7320 (ptt) REVERT: A 1937 TYR cc_start: 0.8728 (t80) cc_final: 0.8281 (t80) REVERT: A 1974 ILE cc_start: 0.8485 (OUTLIER) cc_final: 0.8279 (mm) REVERT: A 2027 VAL cc_start: 0.9072 (OUTLIER) cc_final: 0.8852 (p) REVERT: B 59 MET cc_start: 0.4376 (ptt) cc_final: 0.3911 (ppp) REVERT: B 158 LEU cc_start: 0.9591 (mt) cc_final: 0.9376 (pp) REVERT: B 299 TYR cc_start: 0.8297 (t80) cc_final: 0.8002 (t80) REVERT: B 374 TYR cc_start: 0.8280 (OUTLIER) cc_final: 0.7285 (t80) REVERT: B 375 LEU cc_start: 0.8643 (tt) cc_final: 0.8319 (mt) REVERT: B 377 MET cc_start: 0.9319 (mpp) cc_final: 0.8997 (mpp) REVERT: B 378 PHE cc_start: 0.8772 (m-10) cc_final: 0.7959 (m-10) REVERT: B 380 MET cc_start: 0.8607 (ptt) cc_final: 0.8271 (ppp) REVERT: B 406 GLN cc_start: 0.9295 (OUTLIER) cc_final: 0.8770 (tp-100) REVERT: B 589 GLU cc_start: 0.9217 (pp20) cc_final: 0.8775 (pm20) REVERT: B 795 PHE cc_start: 0.9140 (OUTLIER) cc_final: 0.8649 (t80) REVERT: B 1051 GLU cc_start: 0.8743 (tm-30) cc_final: 0.8328 (pp20) REVERT: B 1666 MET cc_start: 0.8947 (mmp) cc_final: 0.8697 (mmp) REVERT: B 1818 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7041 (tm-30) REVERT: B 2000 MET cc_start: 0.8497 (tmm) cc_final: 0.8083 (ptt) REVERT: D 273 MET cc_start: 0.8196 (pmm) cc_final: 0.7821 (pmm) REVERT: D 348 ILE cc_start: 0.8239 (OUTLIER) cc_final: 0.7977 (mm) REVERT: D 569 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8573 (mm) REVERT: E 96 HIS cc_start: 0.5905 (p-80) cc_final: 0.4639 (p-80) REVERT: E 276 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8755 (tt) REVERT: F 259 MET cc_start: 0.9066 (mmp) cc_final: 0.8750 (mmm) REVERT: F 273 MET cc_start: 0.7026 (mpp) cc_final: 0.6787 (pmm) REVERT: F 327 GLU cc_start: 0.8840 (mm-30) cc_final: 0.8541 (mp0) REVERT: F 369 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8419 (mt) REVERT: F 557 LEU cc_start: 0.9305 (OUTLIER) cc_final: 0.9072 (mp) REVERT: F 704 GLU cc_start: 0.8728 (OUTLIER) cc_final: 0.8278 (tp30) REVERT: F 706 TYR cc_start: 0.7923 (OUTLIER) cc_final: 0.7545 (t80) REVERT: F 746 MET cc_start: 0.7627 (pmm) cc_final: 0.7283 (mmm) REVERT: G 26 ASN cc_start: 0.5963 (t0) cc_final: 0.5163 (t0) REVERT: G 64 TYR cc_start: 0.7826 (OUTLIER) cc_final: 0.6707 (m-80) REVERT: H 44 MET cc_start: -0.1162 (tmm) cc_final: -0.2339 (mtp) REVERT: H 119 MET cc_start: 0.3297 (ptp) cc_final: 0.1943 (tpp) REVERT: H 166 MET cc_start: -0.0883 (mpp) cc_final: -0.2594 (ttm) REVERT: I 191 MET cc_start: -0.3538 (OUTLIER) cc_final: -0.4358 (tpp) REVERT: I 251 ASN cc_start: -0.0567 (OUTLIER) cc_final: -0.1892 (t0) REVERT: J 44 MET cc_start: 0.1098 (mmm) cc_final: -0.0014 (mtm) REVERT: K 85 VAL cc_start: -0.1706 (OUTLIER) cc_final: -0.2987 (m) REVERT: K 329 MET cc_start: 0.2977 (ttt) cc_final: 0.2471 (tpp) outliers start: 185 outliers final: 111 residues processed: 576 average time/residue: 0.4493 time to fit residues: 451.6540 Evaluate side-chains 536 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 403 time to evaluate : 4.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 196 ARG Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 769 VAL Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 1065 LEU Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1593 LEU Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1761 CYS Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1974 ILE Chi-restraints excluded: chain A residue 2027 VAL Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 132 SER Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 324 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1065 LEU Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1156 MET Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain D residue 264 GLN Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 336 GLU Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 775 HIS Chi-restraints excluded: chain D residue 776 GLN Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 508 HIS Chi-restraints excluded: chain F residue 523 LEU Chi-restraints excluded: chain F residue 557 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 572 ILE Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 706 TYR Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 59 GLN Chi-restraints excluded: chain G residue 64 TYR Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 254 ASP Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 191 MET Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 85 VAL Chi-restraints excluded: chain K residue 190 LEU Chi-restraints excluded: chain K residue 288 TYR Chi-restraints excluded: chain K residue 365 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 195 optimal weight: 4.9990 chunk 524 optimal weight: 50.0000 chunk 115 optimal weight: 4.9990 chunk 341 optimal weight: 5.9990 chunk 143 optimal weight: 5.9990 chunk 582 optimal weight: 5.9990 chunk 483 optimal weight: 1.9990 chunk 269 optimal weight: 2.9990 chunk 48 optimal weight: 3.9990 chunk 192 optimal weight: 4.9990 chunk 305 optimal weight: 6.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 199 ASN A 681 GLN A1097 HIS A1213 HIS A1223 ASN A1316 GLN ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1934 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 721 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** B1659 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 189 ASN ** E 268 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 402 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 776 GLN G 189 ASN I 316 ASN ** K 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8002 moved from start: 0.1890 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.072 49716 Z= 0.310 Angle : 0.691 13.775 67262 Z= 0.345 Chirality : 0.043 0.297 7575 Planarity : 0.005 0.057 8519 Dihedral : 5.868 59.210 6626 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.28 % Favored : 94.71 % Rotamer: Outliers : 4.51 % Allowed : 21.22 % Favored : 74.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.35 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.11), residues: 5915 helix: 1.54 (0.08), residues: 3938 sheet: -0.37 (0.40), residues: 150 loop : -1.26 (0.15), residues: 1827 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP B1506 HIS 0.007 0.001 HIS F 398 PHE 0.036 0.002 PHE G 246 TYR 0.016 0.002 TYR F 379 ARG 0.011 0.001 ARG B 192 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 636 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 396 time to evaluate : 4.460 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9557 (mt) cc_final: 0.9222 (mm) REVERT: A 162 HIS cc_start: 0.8871 (m-70) cc_final: 0.8595 (m-70) REVERT: A 445 MET cc_start: 0.8274 (OUTLIER) cc_final: 0.8000 (mtp) REVERT: A 634 MET cc_start: 0.9115 (ptp) cc_final: 0.8814 (pmm) REVERT: A 711 ASN cc_start: 0.9524 (t0) cc_final: 0.9219 (m-40) REVERT: A 795 PHE cc_start: 0.9172 (OUTLIER) cc_final: 0.8639 (t80) REVERT: A 887 PHE cc_start: 0.8091 (OUTLIER) cc_final: 0.7741 (t80) REVERT: A 1140 MET cc_start: 0.8574 (tpp) cc_final: 0.8368 (tpp) REVERT: A 1723 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8326 (pp) REVERT: A 1916 MET cc_start: 0.7832 (mmm) cc_final: 0.7261 (ptt) REVERT: A 1974 ILE cc_start: 0.8453 (OUTLIER) cc_final: 0.8244 (mm) REVERT: B 299 TYR cc_start: 0.8254 (t80) cc_final: 0.7954 (t80) REVERT: B 374 TYR cc_start: 0.8327 (OUTLIER) cc_final: 0.7892 (t80) REVERT: B 375 LEU cc_start: 0.8640 (tt) cc_final: 0.8429 (mt) REVERT: B 377 MET cc_start: 0.9353 (OUTLIER) cc_final: 0.8998 (mpp) REVERT: B 380 MET cc_start: 0.8692 (ptt) cc_final: 0.8322 (ppp) REVERT: B 406 GLN cc_start: 0.9292 (OUTLIER) cc_final: 0.8615 (tp-100) REVERT: B 444 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8941 (mt) REVERT: B 795 PHE cc_start: 0.9218 (OUTLIER) cc_final: 0.8662 (t80) REVERT: B 917 PHE cc_start: 0.9362 (OUTLIER) cc_final: 0.8522 (t80) REVERT: B 1666 MET cc_start: 0.8961 (mmp) cc_final: 0.8686 (mmp) REVERT: B 1818 GLU cc_start: 0.7415 (OUTLIER) cc_final: 0.6949 (tm-30) REVERT: B 1842 ILE cc_start: 0.7704 (OUTLIER) cc_final: 0.7334 (mm) REVERT: B 2000 MET cc_start: 0.8446 (tmm) cc_final: 0.8246 (ptp) REVERT: D 273 MET cc_start: 0.8146 (pmm) cc_final: 0.7891 (pmm) REVERT: D 348 ILE cc_start: 0.8154 (OUTLIER) cc_final: 0.7904 (mm) REVERT: D 569 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8570 (mm) REVERT: E 16 PHE cc_start: 0.5463 (OUTLIER) cc_final: 0.5093 (m-80) REVERT: E 276 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8882 (tt) REVERT: F 259 MET cc_start: 0.9063 (mmp) cc_final: 0.8786 (mmm) REVERT: F 273 MET cc_start: 0.7151 (mpp) cc_final: 0.6629 (pmm) REVERT: F 327 GLU cc_start: 0.8868 (mm-30) cc_final: 0.8544 (mp0) REVERT: F 352 LYS cc_start: 0.2841 (OUTLIER) cc_final: 0.2339 (mtmm) REVERT: F 369 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8535 (mt) REVERT: F 704 GLU cc_start: 0.8761 (OUTLIER) cc_final: 0.8335 (tp30) REVERT: F 746 MET cc_start: 0.7804 (pmm) cc_final: 0.7512 (mmm) REVERT: G 26 ASN cc_start: 0.6129 (t0) cc_final: 0.5693 (t0) REVERT: G 64 TYR cc_start: 0.7917 (t80) cc_final: 0.6857 (m-80) REVERT: G 112 GLU cc_start: 0.8790 (tp30) cc_final: 0.8564 (tp30) REVERT: H 44 MET cc_start: -0.1518 (tmm) cc_final: -0.2720 (mtp) REVERT: H 119 MET cc_start: 0.3373 (ptp) cc_final: 0.1856 (tpp) REVERT: H 166 MET cc_start: -0.0818 (mpp) cc_final: -0.2605 (ttm) REVERT: I 251 ASN cc_start: -0.0447 (OUTLIER) cc_final: -0.1729 (t0) REVERT: J 44 MET cc_start: 0.1112 (mmm) cc_final: -0.0369 (ptp) REVERT: K 329 MET cc_start: 0.3064 (ttt) cc_final: 0.2558 (tpp) outliers start: 240 outliers final: 152 residues processed: 599 average time/residue: 0.4485 time to fit residues: 469.8958 Evaluate side-chains 551 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 378 time to evaluate : 4.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 324 ILE Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 769 VAL Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 971 LEU Chi-restraints excluded: chain A residue 1084 LEU Chi-restraints excluded: chain A residue 1170 ASN Chi-restraints excluded: chain A residue 1204 LYS Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1324 LEU Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1336 LYS Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1586 VAL Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1650 ILE Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1761 CYS Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1787 ILE Chi-restraints excluded: chain A residue 1860 LEU Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1930 LEU Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1963 ILE Chi-restraints excluded: chain A residue 1974 ILE Chi-restraints excluded: chain A residue 2035 VAL Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 132 SER Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 198 SER Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 377 MET Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 565 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 729 LEU Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 815 TRP Chi-restraints excluded: chain B residue 857 THR Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 917 PHE Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1153 VAL Chi-restraints excluded: chain B residue 1170 ASN Chi-restraints excluded: chain B residue 1173 MET Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1322 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1363 ASP Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1494 SER Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1586 VAL Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1715 LEU Chi-restraints excluded: chain B residue 1809 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1842 ILE Chi-restraints excluded: chain B residue 1860 LEU Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 572 ILE Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 731 ASN Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 766 SER Chi-restraints excluded: chain D residue 775 HIS Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain E residue 16 PHE Chi-restraints excluded: chain E residue 57 CYS Chi-restraints excluded: chain E residue 104 LEU Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 203 LEU Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 352 LYS Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 392 PHE Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 508 HIS Chi-restraints excluded: chain F residue 523 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 572 ILE Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 29 THR Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 116 LYS Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 210 ILE Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain G residue 286 LEU Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 203 SER Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 288 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 561 optimal weight: 20.0000 chunk 65 optimal weight: 0.9990 chunk 331 optimal weight: 6.9990 chunk 425 optimal weight: 0.6980 chunk 329 optimal weight: 1.9990 chunk 490 optimal weight: 6.9990 chunk 325 optimal weight: 2.9990 chunk 580 optimal weight: 40.0000 chunk 363 optimal weight: 2.9990 chunk 353 optimal weight: 5.9990 chunk 267 optimal weight: 0.0050 overall best weight: 1.3400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 199 ASN A1213 HIS A1223 ASN ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1934 GLN ** B1188 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7945 moved from start: 0.1897 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 49716 Z= 0.176 Angle : 0.656 14.128 67262 Z= 0.319 Chirality : 0.040 0.282 7575 Planarity : 0.004 0.060 8519 Dihedral : 5.666 58.789 6618 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 9.28 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.77 % Favored : 95.21 % Rotamer: Outliers : 3.46 % Allowed : 22.33 % Favored : 74.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.15 (0.11), residues: 5915 helix: 1.69 (0.08), residues: 3930 sheet: -0.29 (0.41), residues: 150 loop : -1.21 (0.15), residues: 1835 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP A1689 HIS 0.006 0.001 HIS K 281 PHE 0.025 0.001 PHE B 798 TYR 0.028 0.001 TYR A 99 ARG 0.012 0.000 ARG E 65 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 583 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 399 time to evaluate : 4.695 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9544 (mt) cc_final: 0.9184 (mm) REVERT: A 162 HIS cc_start: 0.8843 (m-70) cc_final: 0.8575 (m-70) REVERT: A 322 PHE cc_start: 0.5450 (m-80) cc_final: 0.5106 (m-10) REVERT: A 634 MET cc_start: 0.9114 (ptp) cc_final: 0.8813 (pmm) REVERT: A 711 ASN cc_start: 0.9507 (t0) cc_final: 0.9188 (m-40) REVERT: A 777 LEU cc_start: 0.9161 (tp) cc_final: 0.8834 (pp) REVERT: A 795 PHE cc_start: 0.9140 (OUTLIER) cc_final: 0.8594 (t80) REVERT: A 887 PHE cc_start: 0.8079 (OUTLIER) cc_final: 0.7735 (t80) REVERT: A 1140 MET cc_start: 0.8533 (tpp) cc_final: 0.8320 (tpp) REVERT: A 1723 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8266 (pp) REVERT: A 1916 MET cc_start: 0.7818 (mmm) cc_final: 0.7237 (ptt) REVERT: A 1974 ILE cc_start: 0.8424 (OUTLIER) cc_final: 0.8205 (mm) REVERT: A 2000 MET cc_start: 0.7585 (pmm) cc_final: 0.7361 (pmm) REVERT: B 158 LEU cc_start: 0.9570 (mt) cc_final: 0.9241 (pp) REVERT: B 299 TYR cc_start: 0.8273 (t80) cc_final: 0.7971 (t80) REVERT: B 366 TYR cc_start: 0.4263 (m-80) cc_final: 0.3954 (m-80) REVERT: B 374 TYR cc_start: 0.8317 (OUTLIER) cc_final: 0.7890 (t80) REVERT: B 375 LEU cc_start: 0.8672 (tt) cc_final: 0.8461 (mt) REVERT: B 377 MET cc_start: 0.9323 (OUTLIER) cc_final: 0.8995 (mpp) REVERT: B 380 MET cc_start: 0.8640 (ptt) cc_final: 0.8295 (ppp) REVERT: B 406 GLN cc_start: 0.9282 (OUTLIER) cc_final: 0.8560 (tp-100) REVERT: B 589 GLU cc_start: 0.9292 (pp20) cc_final: 0.8831 (pm20) REVERT: B 591 PHE cc_start: 0.9195 (m-10) cc_final: 0.8974 (m-10) REVERT: B 795 PHE cc_start: 0.9151 (OUTLIER) cc_final: 0.8654 (t80) REVERT: B 903 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.7738 (ttp-170) REVERT: B 917 PHE cc_start: 0.9340 (OUTLIER) cc_final: 0.8449 (t80) REVERT: B 1051 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8365 (pp20) REVERT: B 1612 TRP cc_start: 0.6443 (m-10) cc_final: 0.5280 (m100) REVERT: B 1666 MET cc_start: 0.8962 (mmp) cc_final: 0.8687 (mmp) REVERT: B 1818 GLU cc_start: 0.7433 (OUTLIER) cc_final: 0.6972 (tm-30) REVERT: D 273 MET cc_start: 0.8245 (pmm) cc_final: 0.7916 (pmm) REVERT: D 348 ILE cc_start: 0.8176 (OUTLIER) cc_final: 0.7925 (mm) REVERT: D 569 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8574 (mm) REVERT: E 16 PHE cc_start: 0.5314 (OUTLIER) cc_final: 0.4958 (m-80) REVERT: E 96 HIS cc_start: 0.5693 (p-80) cc_final: 0.4290 (p-80) REVERT: E 276 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8787 (tt) REVERT: F 256 ASN cc_start: 0.9391 (p0) cc_final: 0.8783 (m110) REVERT: F 259 MET cc_start: 0.9043 (mmp) cc_final: 0.8715 (mmm) REVERT: F 327 GLU cc_start: 0.8816 (mm-30) cc_final: 0.8483 (mp0) REVERT: F 352 LYS cc_start: 0.3158 (OUTLIER) cc_final: 0.1832 (mtmm) REVERT: F 369 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8511 (mt) REVERT: F 557 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9085 (mp) REVERT: F 704 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8309 (tp30) REVERT: F 746 MET cc_start: 0.7700 (pmm) cc_final: 0.7429 (mmm) REVERT: G 26 ASN cc_start: 0.6211 (t0) cc_final: 0.5765 (t0) REVERT: G 64 TYR cc_start: 0.7914 (t80) cc_final: 0.6813 (m-80) REVERT: G 112 GLU cc_start: 0.8767 (tp30) cc_final: 0.8527 (tp30) REVERT: H 44 MET cc_start: -0.1541 (tmm) cc_final: -0.2657 (mtp) REVERT: H 119 MET cc_start: 0.3417 (ptp) cc_final: 0.1889 (tpp) REVERT: H 166 MET cc_start: -0.0835 (mpp) cc_final: -0.2608 (ttm) REVERT: I 251 ASN cc_start: -0.0514 (OUTLIER) cc_final: -0.1744 (t0) REVERT: J 44 MET cc_start: 0.1216 (mmm) cc_final: -0.0233 (ptp) REVERT: K 329 MET cc_start: 0.3054 (ttt) cc_final: 0.2539 (tpp) outliers start: 184 outliers final: 123 residues processed: 551 average time/residue: 0.4805 time to fit residues: 462.7004 Evaluate side-chains 528 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 385 time to evaluate : 4.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 199 ASN Chi-restraints excluded: chain A residue 324 ILE Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 769 VAL Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 971 LEU Chi-restraints excluded: chain A residue 1204 LYS Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1363 ASP Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1586 VAL Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1710 ASP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1761 CYS Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1974 ILE Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 377 MET Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 565 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 776 VAL Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 903 ARG Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 917 PHE Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1173 MET Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1322 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1494 SER Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1586 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 1950 LEU Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 731 ASN Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 766 SER Chi-restraints excluded: chain D residue 775 HIS Chi-restraints excluded: chain D residue 837 THR Chi-restraints excluded: chain E residue 16 PHE Chi-restraints excluded: chain E residue 72 LEU Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 352 LYS Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 392 PHE Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 557 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 572 ILE Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 116 LYS Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 210 ILE Chi-restraints excluded: chain G residue 276 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 288 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 358 optimal weight: 3.9990 chunk 231 optimal weight: 6.9990 chunk 346 optimal weight: 8.9990 chunk 174 optimal weight: 0.9990 chunk 114 optimal weight: 1.9990 chunk 112 optimal weight: 0.9990 chunk 368 optimal weight: 1.9990 chunk 395 optimal weight: 0.9980 chunk 286 optimal weight: 3.9990 chunk 54 optimal weight: 4.9990 chunk 456 optimal weight: 0.2980 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 199 ASN A1213 HIS ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 505 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 194 GLN ** K 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7923 moved from start: 0.1995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 49716 Z= 0.164 Angle : 0.656 14.648 67262 Z= 0.315 Chirality : 0.040 0.263 7575 Planarity : 0.004 0.061 8519 Dihedral : 5.437 58.681 6609 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 9.21 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.75 % Favored : 95.23 % Rotamer: Outliers : 3.27 % Allowed : 22.48 % Favored : 74.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.11), residues: 5915 helix: 1.72 (0.08), residues: 3941 sheet: -0.14 (0.41), residues: 153 loop : -1.21 (0.15), residues: 1821 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP A1689 HIS 0.006 0.001 HIS B 622 PHE 0.024 0.001 PHE H 150 TYR 0.020 0.001 TYR E 249 ARG 0.009 0.000 ARG B 382 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 585 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 411 time to evaluate : 4.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9529 (mt) cc_final: 0.9166 (mm) REVERT: A 162 HIS cc_start: 0.8836 (m-70) cc_final: 0.8574 (m-70) REVERT: A 322 PHE cc_start: 0.5564 (m-80) cc_final: 0.5239 (m-10) REVERT: A 634 MET cc_start: 0.9124 (ptp) cc_final: 0.8822 (pmm) REVERT: A 711 ASN cc_start: 0.9504 (t0) cc_final: 0.9188 (m-40) REVERT: A 795 PHE cc_start: 0.9140 (OUTLIER) cc_final: 0.8609 (t80) REVERT: A 887 PHE cc_start: 0.8019 (OUTLIER) cc_final: 0.7668 (t80) REVERT: A 1140 MET cc_start: 0.8516 (tpp) cc_final: 0.8298 (tpp) REVERT: A 1723 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8126 (pp) REVERT: A 1974 ILE cc_start: 0.8430 (OUTLIER) cc_final: 0.8220 (mm) REVERT: B 158 LEU cc_start: 0.9574 (mt) cc_final: 0.9266 (pp) REVERT: B 299 TYR cc_start: 0.8294 (t80) cc_final: 0.7994 (t80) REVERT: B 366 TYR cc_start: 0.4369 (m-80) cc_final: 0.4046 (m-80) REVERT: B 374 TYR cc_start: 0.8311 (OUTLIER) cc_final: 0.7331 (t80) REVERT: B 375 LEU cc_start: 0.8670 (tt) cc_final: 0.8362 (mt) REVERT: B 377 MET cc_start: 0.9324 (OUTLIER) cc_final: 0.8975 (mpp) REVERT: B 378 PHE cc_start: 0.8799 (m-10) cc_final: 0.7923 (m-10) REVERT: B 380 MET cc_start: 0.8605 (ptt) cc_final: 0.8291 (ppp) REVERT: B 406 GLN cc_start: 0.9253 (OUTLIER) cc_final: 0.8689 (tp-100) REVERT: B 444 LEU cc_start: 0.9235 (OUTLIER) cc_final: 0.8960 (mt) REVERT: B 589 GLU cc_start: 0.9299 (pp20) cc_final: 0.8837 (pm20) REVERT: B 591 PHE cc_start: 0.9209 (m-10) cc_final: 0.8991 (m-10) REVERT: B 795 PHE cc_start: 0.9155 (OUTLIER) cc_final: 0.8677 (t80) REVERT: B 797 ASP cc_start: 0.9273 (m-30) cc_final: 0.9064 (m-30) REVERT: B 917 PHE cc_start: 0.9318 (OUTLIER) cc_final: 0.8433 (t80) REVERT: B 1051 GLU cc_start: 0.8736 (tm-30) cc_final: 0.8321 (pp20) REVERT: B 1612 TRP cc_start: 0.6301 (m-10) cc_final: 0.4983 (m100) REVERT: B 1666 MET cc_start: 0.8947 (mmp) cc_final: 0.8700 (mmp) REVERT: B 1818 GLU cc_start: 0.7461 (OUTLIER) cc_final: 0.7027 (tm-30) REVERT: B 2002 MET cc_start: 0.8879 (tmm) cc_final: 0.8628 (ptm) REVERT: B 2017 MET cc_start: 0.8788 (mmm) cc_final: 0.8547 (mmm) REVERT: D 273 MET cc_start: 0.8256 (pmm) cc_final: 0.7823 (pmm) REVERT: D 348 ILE cc_start: 0.8210 (OUTLIER) cc_final: 0.7973 (mm) REVERT: D 569 LEU cc_start: 0.8888 (OUTLIER) cc_final: 0.8550 (mm) REVERT: D 784 GLU cc_start: 0.8362 (tp30) cc_final: 0.8150 (tp30) REVERT: E 16 PHE cc_start: 0.5332 (OUTLIER) cc_final: 0.4963 (m-80) REVERT: E 96 HIS cc_start: 0.5717 (p-80) cc_final: 0.4421 (p-80) REVERT: E 276 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8768 (tt) REVERT: F 256 ASN cc_start: 0.9421 (p0) cc_final: 0.8864 (m110) REVERT: F 259 MET cc_start: 0.9066 (mmp) cc_final: 0.8683 (mmm) REVERT: F 273 MET cc_start: 0.7479 (pmm) cc_final: 0.5505 (mmt) REVERT: F 327 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8506 (mp0) REVERT: F 369 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8498 (mt) REVERT: F 557 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.9076 (mp) REVERT: F 573 ASP cc_start: 0.9340 (t70) cc_final: 0.9011 (m-30) REVERT: F 704 GLU cc_start: 0.8733 (OUTLIER) cc_final: 0.8276 (tp30) REVERT: F 746 MET cc_start: 0.7667 (pmm) cc_final: 0.7393 (mmm) REVERT: G 26 ASN cc_start: 0.6290 (t0) cc_final: 0.5843 (t0) REVERT: G 64 TYR cc_start: 0.7882 (t80) cc_final: 0.6772 (m-80) REVERT: G 112 GLU cc_start: 0.8730 (tp30) cc_final: 0.8511 (tp30) REVERT: H 44 MET cc_start: -0.1634 (tmm) cc_final: -0.2749 (mtp) REVERT: H 71 ASP cc_start: 0.6219 (OUTLIER) cc_final: 0.5723 (m-30) REVERT: H 119 MET cc_start: 0.3402 (ptp) cc_final: 0.1891 (tpp) REVERT: H 166 MET cc_start: -0.0779 (mpp) cc_final: -0.2607 (ttm) REVERT: I 251 ASN cc_start: -0.0480 (OUTLIER) cc_final: -0.1807 (t0) REVERT: J 44 MET cc_start: 0.1423 (mmm) cc_final: 0.0311 (mtm) REVERT: K 329 MET cc_start: 0.3166 (ttt) cc_final: 0.2646 (tpp) outliers start: 174 outliers final: 127 residues processed: 556 average time/residue: 0.4517 time to fit residues: 436.1328 Evaluate side-chains 541 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 394 time to evaluate : 4.496 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 199 ASN Chi-restraints excluded: chain A residue 324 ILE Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 769 VAL Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 1204 LYS Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1363 ASP Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1710 ASP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1761 CYS Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1899 ILE Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1930 LEU Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1963 ILE Chi-restraints excluded: chain A residue 1974 ILE Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 377 MET Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 917 PHE Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1322 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1494 SER Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1715 LEU Chi-restraints excluded: chain B residue 1809 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1899 ILE Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 1950 LEU Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 766 SER Chi-restraints excluded: chain E residue 16 PHE Chi-restraints excluded: chain E residue 119 HIS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 203 LEU Chi-restraints excluded: chain E residue 226 ILE Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 268 ILE Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 392 PHE Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 557 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 572 ILE Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 116 LYS Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 210 ILE Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain G residue 286 LEU Chi-restraints excluded: chain H residue 71 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 288 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 527 optimal weight: 9.9990 chunk 555 optimal weight: 6.9990 chunk 507 optimal weight: 0.3980 chunk 540 optimal weight: 20.0000 chunk 325 optimal weight: 6.9990 chunk 235 optimal weight: 0.1980 chunk 424 optimal weight: 6.9990 chunk 165 optimal weight: 4.9990 chunk 488 optimal weight: 1.9990 chunk 511 optimal weight: 30.0000 chunk 538 optimal weight: 0.8980 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 199 ASN A1213 HIS ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1934 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS B1659 GLN ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 268 GLN ** K 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7938 moved from start: 0.2116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 49716 Z= 0.185 Angle : 0.670 14.256 67262 Z= 0.322 Chirality : 0.041 0.267 7575 Planarity : 0.004 0.062 8519 Dihedral : 5.435 59.111 6609 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 9.40 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.80 % Favored : 95.18 % Rotamer: Outliers : 3.22 % Allowed : 22.55 % Favored : 74.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.18 (0.11), residues: 5915 helix: 1.70 (0.08), residues: 3942 sheet: -0.06 (0.41), residues: 153 loop : -1.22 (0.15), residues: 1820 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A1689 HIS 0.014 0.001 HIS K 49 PHE 0.023 0.001 PHE H 150 TYR 0.018 0.001 TYR A 144 ARG 0.009 0.000 ARG A 628 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 566 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 395 time to evaluate : 4.532 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9541 (mt) cc_final: 0.9166 (mm) REVERT: A 162 HIS cc_start: 0.8853 (m-70) cc_final: 0.8577 (m-70) REVERT: A 330 ARG cc_start: 0.9297 (OUTLIER) cc_final: 0.9089 (ptt90) REVERT: A 634 MET cc_start: 0.9101 (ptp) cc_final: 0.8798 (pmm) REVERT: A 711 ASN cc_start: 0.9509 (t0) cc_final: 0.9195 (m-40) REVERT: A 795 PHE cc_start: 0.9152 (OUTLIER) cc_final: 0.8644 (t80) REVERT: A 887 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.7717 (t80) REVERT: A 1140 MET cc_start: 0.8549 (tpp) cc_final: 0.8335 (tpp) REVERT: A 1723 LEU cc_start: 0.8546 (OUTLIER) cc_final: 0.8109 (pp) REVERT: A 1974 ILE cc_start: 0.8430 (OUTLIER) cc_final: 0.8222 (mm) REVERT: B 59 MET cc_start: 0.4129 (ptp) cc_final: 0.3888 (ppp) REVERT: B 158 LEU cc_start: 0.9577 (mt) cc_final: 0.9264 (pp) REVERT: B 299 TYR cc_start: 0.8294 (t80) cc_final: 0.7990 (t80) REVERT: B 366 TYR cc_start: 0.4538 (m-80) cc_final: 0.4153 (m-80) REVERT: B 374 TYR cc_start: 0.8323 (OUTLIER) cc_final: 0.7363 (t80) REVERT: B 375 LEU cc_start: 0.8652 (tt) cc_final: 0.8356 (mt) REVERT: B 377 MET cc_start: 0.9348 (OUTLIER) cc_final: 0.8983 (mpp) REVERT: B 378 PHE cc_start: 0.8818 (m-10) cc_final: 0.7961 (m-10) REVERT: B 380 MET cc_start: 0.8629 (ptt) cc_final: 0.8296 (ppp) REVERT: B 406 GLN cc_start: 0.9265 (OUTLIER) cc_final: 0.8699 (tp-100) REVERT: B 444 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8971 (mt) REVERT: B 589 GLU cc_start: 0.9312 (pp20) cc_final: 0.8864 (pm20) REVERT: B 591 PHE cc_start: 0.9227 (m-10) cc_final: 0.8849 (m-10) REVERT: B 795 PHE cc_start: 0.9176 (OUTLIER) cc_final: 0.8707 (t80) REVERT: B 797 ASP cc_start: 0.9286 (m-30) cc_final: 0.9080 (m-30) REVERT: B 917 PHE cc_start: 0.9326 (OUTLIER) cc_final: 0.8446 (t80) REVERT: B 1051 GLU cc_start: 0.8740 (tm-30) cc_final: 0.8327 (pp20) REVERT: B 1612 TRP cc_start: 0.6384 (m-10) cc_final: 0.5170 (m100) REVERT: B 1666 MET cc_start: 0.8956 (mmp) cc_final: 0.8701 (mmp) REVERT: B 1818 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.7009 (tm-30) REVERT: B 2017 MET cc_start: 0.8815 (mmm) cc_final: 0.8588 (mmm) REVERT: D 273 MET cc_start: 0.8244 (pmm) cc_final: 0.7871 (pmm) REVERT: D 348 ILE cc_start: 0.8219 (OUTLIER) cc_final: 0.7984 (mm) REVERT: D 569 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8537 (mm) REVERT: D 784 GLU cc_start: 0.8369 (tp30) cc_final: 0.8130 (tp30) REVERT: E 16 PHE cc_start: 0.5334 (OUTLIER) cc_final: 0.4965 (m-80) REVERT: E 96 HIS cc_start: 0.5621 (p-80) cc_final: 0.4316 (p-80) REVERT: E 276 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8788 (tt) REVERT: F 256 ASN cc_start: 0.9438 (p0) cc_final: 0.8924 (m110) REVERT: F 259 MET cc_start: 0.9029 (mmp) cc_final: 0.8658 (mmm) REVERT: F 273 MET cc_start: 0.7558 (pmm) cc_final: 0.5515 (mmt) REVERT: F 327 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8523 (mp0) REVERT: F 352 LYS cc_start: 0.3236 (OUTLIER) cc_final: 0.1902 (mtmm) REVERT: F 369 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8515 (mt) REVERT: F 557 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9082 (mp) REVERT: F 573 ASP cc_start: 0.9337 (t70) cc_final: 0.9010 (m-30) REVERT: F 704 GLU cc_start: 0.8742 (OUTLIER) cc_final: 0.8285 (tp30) REVERT: F 746 MET cc_start: 0.7709 (pmm) cc_final: 0.7459 (mmm) REVERT: G 26 ASN cc_start: 0.6341 (t0) cc_final: 0.5893 (t0) REVERT: G 64 TYR cc_start: 0.7873 (t80) cc_final: 0.6768 (m-80) REVERT: G 112 GLU cc_start: 0.8738 (tp30) cc_final: 0.8525 (tp30) REVERT: H 44 MET cc_start: -0.1623 (tmm) cc_final: -0.2742 (mtp) REVERT: H 71 ASP cc_start: 0.6401 (OUTLIER) cc_final: 0.5902 (m-30) REVERT: H 119 MET cc_start: 0.3286 (ptp) cc_final: 0.1889 (tpp) REVERT: H 166 MET cc_start: -0.0919 (mpp) cc_final: -0.2766 (ttm) REVERT: I 251 ASN cc_start: -0.0492 (OUTLIER) cc_final: -0.1820 (t0) REVERT: J 44 MET cc_start: 0.1463 (mmm) cc_final: 0.0019 (ptp) REVERT: K 329 MET cc_start: 0.3166 (ttt) cc_final: 0.2650 (tpp) outliers start: 171 outliers final: 132 residues processed: 540 average time/residue: 0.4339 time to fit residues: 408.8105 Evaluate side-chains 544 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 154 poor density : 390 time to evaluate : 4.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 324 ILE Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 769 VAL Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 1084 LEU Chi-restraints excluded: chain A residue 1204 LYS Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1264 PHE Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1363 ASP Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1710 ASP Chi-restraints excluded: chain A residue 1723 LEU Chi-restraints excluded: chain A residue 1761 CYS Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1899 ILE Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1930 LEU Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1963 ILE Chi-restraints excluded: chain A residue 1974 ILE Chi-restraints excluded: chain A residue 2035 VAL Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 377 MET Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 917 PHE Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1156 MET Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1322 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1494 SER Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1715 LEU Chi-restraints excluded: chain B residue 1809 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1860 LEU Chi-restraints excluded: chain B residue 1899 ILE Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 327 GLU Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 766 SER Chi-restraints excluded: chain E residue 16 PHE Chi-restraints excluded: chain E residue 72 LEU Chi-restraints excluded: chain E residue 119 HIS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 173 THR Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 260 THR Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 352 LYS Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 392 PHE Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 557 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 796 THR Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 116 LYS Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 210 ILE Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain G residue 286 LEU Chi-restraints excluded: chain H residue 71 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 239 PHE Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 288 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 355 optimal weight: 2.9990 chunk 571 optimal weight: 0.4980 chunk 348 optimal weight: 4.9990 chunk 271 optimal weight: 1.9990 chunk 397 optimal weight: 5.9990 chunk 599 optimal weight: 8.9990 chunk 551 optimal weight: 20.0000 chunk 477 optimal weight: 5.9990 chunk 49 optimal weight: 0.6980 chunk 368 optimal weight: 7.9990 chunk 292 optimal weight: 0.0570 overall best weight: 1.2502 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 199 ASN A1213 HIS ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1934 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7922 moved from start: 0.2220 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 49716 Z= 0.169 Angle : 0.674 14.792 67262 Z= 0.321 Chirality : 0.040 0.271 7575 Planarity : 0.004 0.062 8519 Dihedral : 5.396 59.189 6609 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 9.32 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.74 % Favored : 95.25 % Rotamer: Outliers : 2.92 % Allowed : 22.94 % Favored : 74.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.11), residues: 5915 helix: 1.74 (0.08), residues: 3931 sheet: -0.01 (0.41), residues: 153 loop : -1.19 (0.15), residues: 1831 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A1689 HIS 0.007 0.001 HIS K 49 PHE 0.024 0.001 PHE A 194 TYR 0.012 0.001 TYR E 249 ARG 0.013 0.000 ARG A 628 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 11830 Ramachandran restraints generated. 5915 Oldfield, 0 Emsley, 5915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 559 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 404 time to evaluate : 4.364 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 158 LEU cc_start: 0.9535 (mt) cc_final: 0.9175 (mm) REVERT: A 162 HIS cc_start: 0.8858 (m-70) cc_final: 0.8570 (m-70) REVERT: A 330 ARG cc_start: 0.9290 (OUTLIER) cc_final: 0.9084 (ptt90) REVERT: A 634 MET cc_start: 0.9074 (ptp) cc_final: 0.8790 (pmm) REVERT: A 711 ASN cc_start: 0.9508 (t0) cc_final: 0.9184 (m-40) REVERT: A 795 PHE cc_start: 0.9149 (OUTLIER) cc_final: 0.8646 (t80) REVERT: A 887 PHE cc_start: 0.8022 (OUTLIER) cc_final: 0.7701 (t80) REVERT: A 1974 ILE cc_start: 0.8451 (OUTLIER) cc_final: 0.8247 (mm) REVERT: B 59 MET cc_start: 0.4076 (ptp) cc_final: 0.3864 (ppp) REVERT: B 158 LEU cc_start: 0.9566 (mt) cc_final: 0.9250 (pp) REVERT: B 299 TYR cc_start: 0.8263 (t80) cc_final: 0.7963 (t80) REVERT: B 366 TYR cc_start: 0.4692 (m-80) cc_final: 0.4177 (m-80) REVERT: B 374 TYR cc_start: 0.8352 (OUTLIER) cc_final: 0.7430 (t80) REVERT: B 375 LEU cc_start: 0.8652 (tt) cc_final: 0.8361 (mt) REVERT: B 377 MET cc_start: 0.9342 (OUTLIER) cc_final: 0.8982 (mpp) REVERT: B 378 PHE cc_start: 0.8809 (m-10) cc_final: 0.7954 (m-10) REVERT: B 380 MET cc_start: 0.8598 (ptt) cc_final: 0.8282 (ppp) REVERT: B 406 GLN cc_start: 0.9252 (OUTLIER) cc_final: 0.8677 (tp-100) REVERT: B 589 GLU cc_start: 0.9313 (pp20) cc_final: 0.8879 (pm20) REVERT: B 795 PHE cc_start: 0.9149 (OUTLIER) cc_final: 0.8674 (t80) REVERT: B 797 ASP cc_start: 0.9274 (m-30) cc_final: 0.9065 (m-30) REVERT: B 917 PHE cc_start: 0.9314 (OUTLIER) cc_final: 0.8448 (t80) REVERT: B 1051 GLU cc_start: 0.8735 (tm-30) cc_final: 0.8308 (pp20) REVERT: B 1612 TRP cc_start: 0.6328 (m-10) cc_final: 0.5024 (m100) REVERT: B 1666 MET cc_start: 0.8955 (mmp) cc_final: 0.8702 (mmp) REVERT: B 1818 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.7019 (tm-30) REVERT: B 2002 MET cc_start: 0.8977 (tmm) cc_final: 0.8708 (ptm) REVERT: B 2017 MET cc_start: 0.8812 (mmm) cc_final: 0.8590 (mmm) REVERT: D 273 MET cc_start: 0.8267 (pmm) cc_final: 0.7900 (pmm) REVERT: D 348 ILE cc_start: 0.8139 (OUTLIER) cc_final: 0.7910 (mm) REVERT: D 569 LEU cc_start: 0.8910 (OUTLIER) cc_final: 0.8553 (mm) REVERT: D 784 GLU cc_start: 0.8383 (tp30) cc_final: 0.8181 (tp30) REVERT: E 16 PHE cc_start: 0.5333 (OUTLIER) cc_final: 0.4963 (m-80) REVERT: E 96 HIS cc_start: 0.5876 (p-80) cc_final: 0.4551 (p-80) REVERT: E 276 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8779 (tt) REVERT: F 256 ASN cc_start: 0.9448 (p0) cc_final: 0.8951 (m110) REVERT: F 259 MET cc_start: 0.9037 (mmp) cc_final: 0.8669 (mmm) REVERT: F 273 MET cc_start: 0.7616 (pmm) cc_final: 0.5562 (mmt) REVERT: F 327 GLU cc_start: 0.8864 (mm-30) cc_final: 0.8507 (mp0) REVERT: F 352 LYS cc_start: 0.3157 (OUTLIER) cc_final: 0.1821 (mtmm) REVERT: F 369 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8479 (mt) REVERT: F 557 LEU cc_start: 0.9314 (OUTLIER) cc_final: 0.9070 (mp) REVERT: F 704 GLU cc_start: 0.8725 (OUTLIER) cc_final: 0.8264 (tp30) REVERT: F 746 MET cc_start: 0.7668 (pmm) cc_final: 0.7415 (mmm) REVERT: G 26 ASN cc_start: 0.6266 (t0) cc_final: 0.5833 (t0) REVERT: H 44 MET cc_start: -0.1689 (tmm) cc_final: -0.2793 (mtp) REVERT: H 71 ASP cc_start: 0.6404 (OUTLIER) cc_final: 0.5904 (m-30) REVERT: H 119 MET cc_start: 0.3300 (ptp) cc_final: 0.1936 (tpp) REVERT: H 166 MET cc_start: -0.0867 (mpp) cc_final: -0.2758 (ttm) REVERT: I 251 ASN cc_start: -0.0548 (OUTLIER) cc_final: -0.1875 (t0) REVERT: J 44 MET cc_start: 0.1499 (mmm) cc_final: 0.0031 (ptp) REVERT: K 329 MET cc_start: 0.3125 (ttt) cc_final: 0.2698 (ttm) outliers start: 155 outliers final: 123 residues processed: 537 average time/residue: 0.4343 time to fit residues: 406.3699 Evaluate side-chains 534 residues out of total 5348 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 391 time to evaluate : 4.345 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 HIS Chi-restraints excluded: chain A residue 93 LYS Chi-restraints excluded: chain A residue 324 ILE Chi-restraints excluded: chain A residue 330 ARG Chi-restraints excluded: chain A residue 391 LEU Chi-restraints excluded: chain A residue 445 MET Chi-restraints excluded: chain A residue 462 LEU Chi-restraints excluded: chain A residue 479 LEU Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 729 LEU Chi-restraints excluded: chain A residue 769 VAL Chi-restraints excluded: chain A residue 795 PHE Chi-restraints excluded: chain A residue 881 LEU Chi-restraints excluded: chain A residue 887 PHE Chi-restraints excluded: chain A residue 904 VAL Chi-restraints excluded: chain A residue 905 LEU Chi-restraints excluded: chain A residue 1084 LEU Chi-restraints excluded: chain A residue 1204 LYS Chi-restraints excluded: chain A residue 1259 THR Chi-restraints excluded: chain A residue 1332 ILE Chi-restraints excluded: chain A residue 1363 ASP Chi-restraints excluded: chain A residue 1369 THR Chi-restraints excluded: chain A residue 1532 TYR Chi-restraints excluded: chain A residue 1578 LEU Chi-restraints excluded: chain A residue 1611 CYS Chi-restraints excluded: chain A residue 1615 THR Chi-restraints excluded: chain A residue 1674 LEU Chi-restraints excluded: chain A residue 1689 TRP Chi-restraints excluded: chain A residue 1710 ASP Chi-restraints excluded: chain A residue 1761 CYS Chi-restraints excluded: chain A residue 1767 GLU Chi-restraints excluded: chain A residue 1920 PHE Chi-restraints excluded: chain A residue 1930 LEU Chi-restraints excluded: chain A residue 1950 LEU Chi-restraints excluded: chain A residue 1953 LEU Chi-restraints excluded: chain A residue 1963 ILE Chi-restraints excluded: chain A residue 1974 ILE Chi-restraints excluded: chain A residue 2035 VAL Chi-restraints excluded: chain B residue 68 PHE Chi-restraints excluded: chain B residue 92 HIS Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 209 PHE Chi-restraints excluded: chain B residue 212 ILE Chi-restraints excluded: chain B residue 369 PHE Chi-restraints excluded: chain B residue 374 TYR Chi-restraints excluded: chain B residue 377 MET Chi-restraints excluded: chain B residue 406 GLN Chi-restraints excluded: chain B residue 565 LEU Chi-restraints excluded: chain B residue 582 THR Chi-restraints excluded: chain B residue 652 LEU Chi-restraints excluded: chain B residue 670 TYR Chi-restraints excluded: chain B residue 774 ILE Chi-restraints excluded: chain B residue 795 PHE Chi-restraints excluded: chain B residue 857 THR Chi-restraints excluded: chain B residue 904 VAL Chi-restraints excluded: chain B residue 917 PHE Chi-restraints excluded: chain B residue 935 CYS Chi-restraints excluded: chain B residue 1017 LEU Chi-restraints excluded: chain B residue 1020 SER Chi-restraints excluded: chain B residue 1074 THR Chi-restraints excluded: chain B residue 1086 LYS Chi-restraints excluded: chain B residue 1259 THR Chi-restraints excluded: chain B residue 1322 SER Chi-restraints excluded: chain B residue 1332 ILE Chi-restraints excluded: chain B residue 1369 THR Chi-restraints excluded: chain B residue 1494 SER Chi-restraints excluded: chain B residue 1524 SER Chi-restraints excluded: chain B residue 1532 TYR Chi-restraints excluded: chain B residue 1708 ILE Chi-restraints excluded: chain B residue 1715 LEU Chi-restraints excluded: chain B residue 1809 VAL Chi-restraints excluded: chain B residue 1818 GLU Chi-restraints excluded: chain B residue 1899 ILE Chi-restraints excluded: chain B residue 1939 PHE Chi-restraints excluded: chain B residue 2035 VAL Chi-restraints excluded: chain D residue 270 LEU Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 327 GLU Chi-restraints excluded: chain D residue 348 ILE Chi-restraints excluded: chain D residue 352 LYS Chi-restraints excluded: chain D residue 361 SER Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 459 VAL Chi-restraints excluded: chain D residue 492 MET Chi-restraints excluded: chain D residue 508 HIS Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 569 LEU Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 732 VAL Chi-restraints excluded: chain D residue 766 SER Chi-restraints excluded: chain D residue 776 GLN Chi-restraints excluded: chain E residue 16 PHE Chi-restraints excluded: chain E residue 119 HIS Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 137 HIS Chi-restraints excluded: chain E residue 180 VAL Chi-restraints excluded: chain E residue 192 LEU Chi-restraints excluded: chain E residue 276 LEU Chi-restraints excluded: chain F residue 175 CYS Chi-restraints excluded: chain F residue 260 THR Chi-restraints excluded: chain F residue 280 ASN Chi-restraints excluded: chain F residue 352 LYS Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 397 PHE Chi-restraints excluded: chain F residue 444 SER Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 502 LEU Chi-restraints excluded: chain F residue 557 LEU Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 570 ASN Chi-restraints excluded: chain F residue 579 TYR Chi-restraints excluded: chain F residue 704 GLU Chi-restraints excluded: chain F residue 709 ILE Chi-restraints excluded: chain F residue 767 MET Chi-restraints excluded: chain F residue 800 VAL Chi-restraints excluded: chain F residue 837 THR Chi-restraints excluded: chain G residue 8 VAL Chi-restraints excluded: chain G residue 72 LEU Chi-restraints excluded: chain G residue 74 PHE Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 116 LYS Chi-restraints excluded: chain G residue 125 PHE Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 137 HIS Chi-restraints excluded: chain G residue 172 LEU Chi-restraints excluded: chain G residue 176 ASN Chi-restraints excluded: chain G residue 189 ASN Chi-restraints excluded: chain G residue 203 LEU Chi-restraints excluded: chain G residue 277 LEU Chi-restraints excluded: chain G residue 286 LEU Chi-restraints excluded: chain H residue 71 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 30 THR Chi-restraints excluded: chain I residue 251 ASN Chi-restraints excluded: chain I residue 347 MET Chi-restraints excluded: chain J residue 170 VAL Chi-restraints excluded: chain K residue 17 VAL Chi-restraints excluded: chain K residue 18 VAL Chi-restraints excluded: chain K residue 288 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 602 random chunks: chunk 379 optimal weight: 10.0000 chunk 508 optimal weight: 1.9990 chunk 146 optimal weight: 9.9990 chunk 440 optimal weight: 0.6980 chunk 70 optimal weight: 6.9990 chunk 132 optimal weight: 0.9980 chunk 478 optimal weight: 10.0000 chunk 200 optimal weight: 0.6980 chunk 491 optimal weight: 6.9990 chunk 60 optimal weight: 6.9990 chunk 88 optimal weight: 1.9990 overall best weight: 1.2784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 45 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 199 ASN A1213 HIS ** A1539 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1934 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1213 HIS B1659 GLN ** E 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.110667 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.081807 restraints weight = 311028.001| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.079570 restraints weight = 192370.741| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.079925 restraints weight = 150361.495| |-----------------------------------------------------------------------------| r_work (final): 0.3511 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3513 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3513 r_free = 0.3513 target_work(ls_wunit_k1) = 0.074 | | occupancies: max = 1.00 min = 0.49 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3513 r_free = 0.3513 target_work(ls_wunit_k1) = 0.074 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.3513 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7947 moved from start: 0.2308 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 49716 Z= 0.171 Angle : 0.676 14.711 67262 Z= 0.322 Chirality : 0.041 0.249 7575 Planarity : 0.004 0.062 8519 Dihedral : 5.290 59.332 6603 Min Nonbonded Distance : 2.397 Molprobity Statistics. All-atom Clashscore : 9.27 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.70 % Favored : 95.28 % Rotamer: Outliers : 2.95 % Allowed : 23.02 % Favored : 74.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.11 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.11), residues: 5915 helix: 1.76 (0.08), residues: 3934 sheet: -0.04 (0.41), residues: 153 loop : -1.18 (0.15), residues: 1828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A1689 HIS 0.008 0.001 HIS B 622 PHE 0.023 0.001 PHE H 150 TYR 0.012 0.001 TYR A1189 ARG 0.009 0.000 ARG A 628 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10003.72 seconds wall clock time: 174 minutes 44.61 seconds (10484.61 seconds total)