Starting phenix.real_space_refine on Mon Aug 25 15:23:40 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8hkm_34855/08_2025/8hkm_34855.cif Found real_map, /net/cci-nas-00/data/ceres_data/8hkm_34855/08_2025/8hkm_34855.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.95 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8hkm_34855/08_2025/8hkm_34855.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8hkm_34855/08_2025/8hkm_34855.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8hkm_34855/08_2025/8hkm_34855.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8hkm_34855/08_2025/8hkm_34855.map" } resolution = 2.95 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.033 sd= 0.123 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: 7 Type Number sf(0) Gaussians K 11 8.98 5 Zn 4 6.06 5 P 4 5.49 5 S 212 5.16 5 C 18692 2.51 5 N 4784 2.21 5 O 5148 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 68 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 28855 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 7188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 899, 7188 Classifications: {'peptide': 899} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 42, 'TRANS': 856} Chain breaks: 7 Unresolved non-hydrogen bonds: 84 Unresolved non-hydrogen angles: 101 Unresolved non-hydrogen dihedrals: 74 Planarities with less than four sites: {'ARG:plan': 3, 'TYR:plan': 1, 'ASN:plan1': 1, 'PHE:plan': 1, 'HIS:plan': 1, 'GLU:plan': 4, 'GLN:plan1': 2} Unresolved non-hydrogen planarities: 60 Chain: "B" Number of atoms: 7188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 899, 7188 Classifications: {'peptide': 899} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 42, 'TRANS': 856} Chain breaks: 7 Unresolved non-hydrogen bonds: 84 Unresolved non-hydrogen angles: 101 Unresolved non-hydrogen dihedrals: 74 Planarities with less than four sites: {'ARG:plan': 3, 'TYR:plan': 1, 'ASN:plan1': 1, 'PHE:plan': 1, 'HIS:plan': 1, 'GLU:plan': 4, 'GLN:plan1': 2} Unresolved non-hydrogen planarities: 60 Chain: "C" Number of atoms: 7188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 899, 7188 Classifications: {'peptide': 899} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 42, 'TRANS': 856} Chain breaks: 7 Unresolved non-hydrogen bonds: 84 Unresolved non-hydrogen angles: 101 Unresolved non-hydrogen dihedrals: 74 Planarities with less than four sites: {'ARG:plan': 3, 'TYR:plan': 1, 'ASN:plan1': 1, 'PHE:plan': 1, 'HIS:plan': 1, 'GLU:plan': 4, 'GLN:plan1': 2} Unresolved non-hydrogen planarities: 60 Chain: "D" Number of atoms: 7188 Number of conformers: 1 Conformer: "" Number of residues, atoms: 899, 7188 Classifications: {'peptide': 899} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 42, 'TRANS': 856} Chain breaks: 7 Unresolved non-hydrogen bonds: 84 Unresolved non-hydrogen angles: 101 Unresolved non-hydrogen dihedrals: 74 Planarities with less than four sites: {'ARG:plan': 3, 'TYR:plan': 1, 'ASN:plan1': 1, 'PHE:plan': 1, 'HIS:plan': 1, 'GLU:plan': 4, 'GLN:plan1': 2} Unresolved non-hydrogen planarities: 60 Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 27 Unusual residues: {' K': 4, ' ZN': 1, '6OU': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {'6OU:plan-1': 1, '6OU:plan-2': 1, '6OU:plan-3': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 25 Unusual residues: {' K': 2, ' ZN': 1, '6OU': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {'6OU:plan-1': 1, '6OU:plan-2': 1, '6OU:plan-3': 1} Unresolved non-hydrogen planarities: 5 Chain: "C" Number of atoms: 25 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 25 Unusual residues: {' K': 2, ' ZN': 1, '6OU': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {'6OU:plan-1': 1, '6OU:plan-2': 1, '6OU:plan-3': 1} Unresolved non-hydrogen planarities: 5 Chain: "D" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 26 Unusual residues: {' K': 3, ' ZN': 1, '6OU': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {'6OU:plan-1': 1, '6OU:plan-2': 1, '6OU:plan-3': 1} Unresolved non-hydrogen planarities: 5 List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 4457 SG CYS A 777 97.513 66.786 13.845 1.00106.01 S ATOM 4463 SG CYS A 778 100.217 64.035 14.123 1.00106.62 S ATOM 4517 SG CYS A 785 96.837 63.244 12.492 1.00141.13 S ATOM 11645 SG CYS B 777 66.390 53.345 13.810 1.00100.38 S ATOM 11651 SG CYS B 778 63.502 50.638 14.045 1.00102.12 S ATOM 11705 SG CYS B 785 63.070 53.915 12.538 1.00120.59 S ATOM 18833 SG CYS C 777 52.812 84.392 13.755 1.00106.54 S ATOM 18839 SG CYS C 778 50.045 87.288 14.010 1.00109.23 S ATOM 18893 SG CYS C 785 53.220 87.802 12.382 1.00132.25 S ATOM 26021 SG CYS D 777 83.928 97.967 13.755 1.00 99.44 S ATOM 26027 SG CYS D 778 86.804 100.723 14.020 1.00104.05 S ATOM 26081 SG CYS D 785 87.249 97.422 12.372 1.00131.41 S Time building chain proxies: 7.17, per 1000 atoms: 0.25 Number of scatterers: 28855 At special positions: 0 Unit cell: (151.84, 151.84, 143.52, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 K 11 19.00 S 212 16.00 P 4 15.00 O 5148 8.00 N 4784 7.00 C 18692 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 242 " - pdb=" SG CYS A 280 " distance=2.04 Simple disulfide: pdb=" SG CYS B 242 " - pdb=" SG CYS B 280 " distance=1.08 Simple disulfide: pdb=" SG CYS C 242 " - pdb=" SG CYS C 280 " distance=2.03 Simple disulfide: pdb=" SG CYS D 242 " - pdb=" SG CYS D 280 " distance=2.02 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: 2.58 Conformation dependent library (CDL) restraints added in 1.4 seconds Enol-peptide restraints added in 953.7 nanoseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1303 " pdb="ZN ZN A1303 " - pdb=" ND1 HIS A 787 " pdb="ZN ZN A1303 " - pdb=" SG CYS A 785 " pdb="ZN ZN A1303 " - pdb=" SG CYS A 778 " pdb="ZN ZN A1303 " - pdb=" SG CYS A 777 " pdb=" ZN B1304 " pdb="ZN ZN B1304 " - pdb=" ND1 HIS B 787 " pdb="ZN ZN B1304 " - pdb=" SG CYS B 785 " pdb="ZN ZN B1304 " - pdb=" SG CYS B 777 " pdb="ZN ZN B1304 " - pdb=" SG CYS B 778 " pdb=" ZN C1304 " pdb="ZN ZN C1304 " - pdb=" SG CYS C 777 " pdb="ZN ZN C1304 " - pdb=" SG CYS C 785 " pdb="ZN ZN C1304 " - pdb=" ND1 HIS C 787 " pdb="ZN ZN C1304 " - pdb=" SG CYS C 778 " pdb=" ZN D1305 " pdb="ZN ZN D1305 " - pdb=" SG CYS D 785 " pdb="ZN ZN D1305 " - pdb=" ND1 HIS D 787 " pdb="ZN ZN D1305 " - pdb=" SG CYS D 777 " pdb="ZN ZN D1305 " - pdb=" SG CYS D 778 " Number of angles added : 12 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6888 Finding SS restraints... Secondary structure from input PDB file: 162 helices and 20 sheets defined 53.3% alpha, 10.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.29 Creating SS restraints... Processing helix chain 'A' and resid 110 through 137 Processing helix chain 'A' and resid 164 through 169 Processing helix chain 'A' and resid 173 through 198 Processing helix chain 'A' and resid 211 through 228 removed outlier: 3.587A pdb=" N GLU A 215 " --> pdb=" O SER A 211 " (cutoff:3.500A) Proline residue: A 221 - end of helix removed outlier: 3.650A pdb=" N ILE A 226 " --> pdb=" O PHE A 222 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N PHE A 227 " --> pdb=" O ILE A 223 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 232 Processing helix chain 'A' and resid 237 through 239 No H-bonds generated for 'chain 'A' and resid 237 through 239' Processing helix chain 'A' and resid 240 through 254 removed outlier: 4.235A pdb=" N LEU A 244 " --> pdb=" O LEU A 240 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASN A 254 " --> pdb=" O GLU A 250 " (cutoff:3.500A) Processing helix chain 'A' and resid 266 through 293 removed outlier: 4.071A pdb=" N GLN A 270 " --> pdb=" O ALA A 266 " (cutoff:3.500A) Processing helix chain 'A' and resid 300 through 313 Processing helix chain 'A' and resid 324 through 357 Proline residue: A 343 - end of helix Processing helix chain 'A' and resid 382 through 394 removed outlier: 3.711A pdb=" N GLU A 392 " --> pdb=" O ASP A 388 " (cutoff:3.500A) Processing helix chain 'A' and resid 395 through 400 removed outlier: 6.591A pdb=" N ARG A 398 " --> pdb=" O ALA A 395 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLN A 400 " --> pdb=" O PRO A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 413 through 421 Processing helix chain 'A' and resid 422 through 427 removed outlier: 4.585A pdb=" N GLN A 427 " --> pdb=" O PRO A 423 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 445 Processing helix chain 'A' and resid 463 through 482 removed outlier: 3.516A pdb=" N VAL A 478 " --> pdb=" O ARG A 474 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 500 removed outlier: 4.555A pdb=" N PHE A 498 " --> pdb=" O GLU A 495 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N HIS A 499 " --> pdb=" O ASN A 496 " (cutoff:3.500A) Processing helix chain 'A' and resid 509 through 521 Processing helix chain 'A' and resid 525 through 534 Processing helix chain 'A' and resid 547 through 557 Processing helix chain 'A' and resid 572 through 576 removed outlier: 3.615A pdb=" N GLU A 576 " --> pdb=" O ARG A 573 " (cutoff:3.500A) Processing helix chain 'A' and resid 579 through 591 Processing helix chain 'A' and resid 633 through 644 removed outlier: 3.737A pdb=" N PHE A 637 " --> pdb=" O SER A 633 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ARG A 643 " --> pdb=" O GLN A 639 " (cutoff:3.500A) Processing helix chain 'A' and resid 792 through 797 removed outlier: 3.567A pdb=" N TYR A 796 " --> pdb=" O ASP A 792 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY A 797 " --> pdb=" O ALA A 793 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 792 through 797' Processing helix chain 'A' and resid 811 through 822 removed outlier: 3.570A pdb=" N PHE A 817 " --> pdb=" O GLY A 813 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE A 818 " --> pdb=" O LEU A 814 " (cutoff:3.500A) Proline residue: A 820 - end of helix Processing helix chain 'A' and resid 827 through 831 removed outlier: 3.628A pdb=" N LEU A 831 " --> pdb=" O ARG A 828 " (cutoff:3.500A) Processing helix chain 'A' and resid 843 through 851 Processing helix chain 'A' and resid 865 through 873 removed outlier: 3.566A pdb=" N LEU A 869 " --> pdb=" O ASN A 865 " (cutoff:3.500A) Processing helix chain 'A' and resid 893 through 897 Processing helix chain 'A' and resid 898 through 912 removed outlier: 3.683A pdb=" N MET A 908 " --> pdb=" O ASN A 904 " (cutoff:3.500A) Processing helix chain 'A' and resid 925 through 930 removed outlier: 4.277A pdb=" N ARG A 928 " --> pdb=" O SER A 925 " (cutoff:3.500A) Processing helix chain 'A' and resid 936 through 952 removed outlier: 3.593A pdb=" N LEU A 940 " --> pdb=" O ASP A 936 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N SER A 943 " --> pdb=" O SER A 939 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N LYS A 944 " --> pdb=" O LEU A 940 " (cutoff:3.500A) Processing helix chain 'A' and resid 956 through 960 removed outlier: 3.580A pdb=" N MET A 959 " --> pdb=" O LEU A 956 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N PHE A 960 " --> pdb=" O ALA A 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 956 through 960' Processing helix chain 'A' and resid 961 through 966 Processing helix chain 'A' and resid 973 through 982 Processing helix chain 'A' and resid 987 through 997 Processing helix chain 'A' and resid 1013 through 1017 Processing helix chain 'A' and resid 1021 through 1033 Processing helix chain 'A' and resid 1129 through 1143 removed outlier: 3.721A pdb=" N ARG A1142 " --> pdb=" O LEU A1138 " (cutoff:3.500A) Processing helix chain 'A' and resid 1144 through 1161 Processing helix chain 'B' and resid 111 through 137 Processing helix chain 'B' and resid 164 through 169 Processing helix chain 'B' and resid 173 through 198 Processing helix chain 'B' and resid 212 through 228 Proline residue: B 221 - end of helix removed outlier: 3.639A pdb=" N ILE B 226 " --> pdb=" O PHE B 222 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE B 227 " --> pdb=" O ILE B 223 " (cutoff:3.500A) Processing helix chain 'B' and resid 229 through 234 removed outlier: 4.182A pdb=" N ASN B 233 " --> pdb=" O PRO B 230 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N LEU B 234 " --> pdb=" O LEU B 231 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 239 No H-bonds generated for 'chain 'B' and resid 237 through 239' Processing helix chain 'B' and resid 240 through 254 removed outlier: 4.049A pdb=" N LEU B 244 " --> pdb=" O LEU B 240 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASN B 254 " --> pdb=" O GLU B 250 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 293 removed outlier: 4.021A pdb=" N GLN B 270 " --> pdb=" O ALA B 266 " (cutoff:3.500A) Processing helix chain 'B' and resid 300 through 313 Processing helix chain 'B' and resid 324 through 357 Proline residue: B 343 - end of helix Processing helix chain 'B' and resid 382 through 394 removed outlier: 3.709A pdb=" N GLU B 392 " --> pdb=" O ASP B 388 " (cutoff:3.500A) Processing helix chain 'B' and resid 395 through 400 removed outlier: 6.635A pdb=" N ARG B 398 " --> pdb=" O ALA B 395 " (cutoff:3.500A) Processing helix chain 'B' and resid 413 through 421 Processing helix chain 'B' and resid 422 through 427 removed outlier: 4.600A pdb=" N GLN B 427 " --> pdb=" O PRO B 423 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 445 Processing helix chain 'B' and resid 446 through 450 Processing helix chain 'B' and resid 463 through 482 Processing helix chain 'B' and resid 493 through 500 removed outlier: 4.554A pdb=" N PHE B 498 " --> pdb=" O GLU B 495 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N HIS B 499 " --> pdb=" O ASN B 496 " (cutoff:3.500A) Processing helix chain 'B' and resid 509 through 521 Processing helix chain 'B' and resid 525 through 534 Processing helix chain 'B' and resid 547 through 556 Processing helix chain 'B' and resid 557 through 559 No H-bonds generated for 'chain 'B' and resid 557 through 559' Processing helix chain 'B' and resid 572 through 576 removed outlier: 3.620A pdb=" N GLU B 576 " --> pdb=" O ARG B 573 " (cutoff:3.500A) Processing helix chain 'B' and resid 579 through 591 Processing helix chain 'B' and resid 633 through 644 removed outlier: 3.754A pdb=" N PHE B 637 " --> pdb=" O SER B 633 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARG B 643 " --> pdb=" O GLN B 639 " (cutoff:3.500A) Processing helix chain 'B' and resid 792 through 797 removed outlier: 3.504A pdb=" N TYR B 796 " --> pdb=" O ASP B 792 " (cutoff:3.500A) Processing helix chain 'B' and resid 811 through 822 removed outlier: 3.570A pdb=" N PHE B 817 " --> pdb=" O GLY B 813 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE B 818 " --> pdb=" O LEU B 814 " (cutoff:3.500A) Proline residue: B 820 - end of helix Processing helix chain 'B' and resid 843 through 851 Processing helix chain 'B' and resid 865 through 873 removed outlier: 3.615A pdb=" N LEU B 869 " --> pdb=" O ASN B 865 " (cutoff:3.500A) Processing helix chain 'B' and resid 893 through 897 Processing helix chain 'B' and resid 898 through 912 removed outlier: 3.628A pdb=" N MET B 908 " --> pdb=" O ASN B 904 " (cutoff:3.500A) Processing helix chain 'B' and resid 923 through 930 removed outlier: 4.156A pdb=" N ARG B 928 " --> pdb=" O SER B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 936 through 952 removed outlier: 3.605A pdb=" N LEU B 940 " --> pdb=" O ASP B 936 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N SER B 943 " --> pdb=" O SER B 939 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS B 944 " --> pdb=" O LEU B 940 " (cutoff:3.500A) Processing helix chain 'B' and resid 957 through 960 removed outlier: 3.998A pdb=" N PHE B 960 " --> pdb=" O ALA B 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 957 through 960' Processing helix chain 'B' and resid 961 through 966 Processing helix chain 'B' and resid 973 through 982 removed outlier: 3.504A pdb=" N THR B 977 " --> pdb=" O SER B 973 " (cutoff:3.500A) Processing helix chain 'B' and resid 987 through 997 Processing helix chain 'B' and resid 1013 through 1017 Processing helix chain 'B' and resid 1021 through 1033 Processing helix chain 'B' and resid 1129 through 1143 Processing helix chain 'B' and resid 1144 through 1161 Processing helix chain 'C' and resid 111 through 137 Processing helix chain 'C' and resid 164 through 169 Processing helix chain 'C' and resid 173 through 198 Processing helix chain 'C' and resid 211 through 228 removed outlier: 3.604A pdb=" N GLU C 215 " --> pdb=" O SER C 211 " (cutoff:3.500A) Proline residue: C 221 - end of helix removed outlier: 3.554A pdb=" N ILE C 226 " --> pdb=" O PHE C 222 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N PHE C 227 " --> pdb=" O ILE C 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 229 through 232 Processing helix chain 'C' and resid 237 through 239 No H-bonds generated for 'chain 'C' and resid 237 through 239' Processing helix chain 'C' and resid 240 through 254 removed outlier: 4.309A pdb=" N LEU C 244 " --> pdb=" O LEU C 240 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN C 254 " --> pdb=" O GLU C 250 " (cutoff:3.500A) Processing helix chain 'C' and resid 266 through 293 removed outlier: 4.030A pdb=" N GLN C 270 " --> pdb=" O ALA C 266 " (cutoff:3.500A) Processing helix chain 'C' and resid 300 through 313 Processing helix chain 'C' and resid 324 through 357 Proline residue: C 343 - end of helix Processing helix chain 'C' and resid 382 through 394 removed outlier: 3.734A pdb=" N GLU C 392 " --> pdb=" O ASP C 388 " (cutoff:3.500A) Processing helix chain 'C' and resid 395 through 400 removed outlier: 6.646A pdb=" N ARG C 398 " --> pdb=" O ALA C 395 " (cutoff:3.500A) Processing helix chain 'C' and resid 413 through 421 Processing helix chain 'C' and resid 422 through 427 removed outlier: 4.541A pdb=" N GLN C 427 " --> pdb=" O PRO C 423 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 445 Processing helix chain 'C' and resid 446 through 450 Processing helix chain 'C' and resid 463 through 482 Processing helix chain 'C' and resid 493 through 500 removed outlier: 4.545A pdb=" N PHE C 498 " --> pdb=" O GLU C 495 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N HIS C 499 " --> pdb=" O ASN C 496 " (cutoff:3.500A) Processing helix chain 'C' and resid 509 through 521 Processing helix chain 'C' and resid 525 through 534 Processing helix chain 'C' and resid 547 through 556 Processing helix chain 'C' and resid 557 through 559 No H-bonds generated for 'chain 'C' and resid 557 through 559' Processing helix chain 'C' and resid 572 through 576 removed outlier: 3.596A pdb=" N GLU C 576 " --> pdb=" O ARG C 573 " (cutoff:3.500A) Processing helix chain 'C' and resid 579 through 591 Processing helix chain 'C' and resid 633 through 644 removed outlier: 3.733A pdb=" N PHE C 637 " --> pdb=" O SER C 633 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ARG C 643 " --> pdb=" O GLN C 639 " (cutoff:3.500A) Processing helix chain 'C' and resid 792 through 797 removed outlier: 3.629A pdb=" N TYR C 796 " --> pdb=" O ASP C 792 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLY C 797 " --> pdb=" O ALA C 793 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 792 through 797' Processing helix chain 'C' and resid 811 through 822 removed outlier: 3.598A pdb=" N PHE C 817 " --> pdb=" O GLY C 813 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ILE C 818 " --> pdb=" O LEU C 814 " (cutoff:3.500A) Proline residue: C 820 - end of helix Processing helix chain 'C' and resid 843 through 851 Processing helix chain 'C' and resid 865 through 873 removed outlier: 3.576A pdb=" N LEU C 869 " --> pdb=" O ASN C 865 " (cutoff:3.500A) Processing helix chain 'C' and resid 893 through 897 Processing helix chain 'C' and resid 898 through 912 removed outlier: 3.509A pdb=" N MET C 908 " --> pdb=" O ASN C 904 " (cutoff:3.500A) Processing helix chain 'C' and resid 923 through 930 removed outlier: 4.182A pdb=" N ARG C 928 " --> pdb=" O SER C 925 " (cutoff:3.500A) Processing helix chain 'C' and resid 936 through 952 removed outlier: 3.807A pdb=" N SER C 943 " --> pdb=" O SER C 939 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LYS C 944 " --> pdb=" O LEU C 940 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU C 945 " --> pdb=" O ALA C 941 " (cutoff:3.500A) Processing helix chain 'C' and resid 956 through 960 removed outlier: 3.526A pdb=" N MET C 959 " --> pdb=" O LEU C 956 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N PHE C 960 " --> pdb=" O ALA C 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 956 through 960' Processing helix chain 'C' and resid 961 through 966 Processing helix chain 'C' and resid 973 through 982 removed outlier: 3.586A pdb=" N THR C 977 " --> pdb=" O SER C 973 " (cutoff:3.500A) Processing helix chain 'C' and resid 987 through 997 Processing helix chain 'C' and resid 1013 through 1017 Processing helix chain 'C' and resid 1021 through 1033 Processing helix chain 'C' and resid 1129 through 1143 removed outlier: 3.663A pdb=" N ARG C1142 " --> pdb=" O LEU C1138 " (cutoff:3.500A) Processing helix chain 'C' and resid 1144 through 1161 Processing helix chain 'D' and resid 111 through 137 Processing helix chain 'D' and resid 164 through 169 Processing helix chain 'D' and resid 173 through 198 Processing helix chain 'D' and resid 211 through 228 removed outlier: 3.546A pdb=" N GLU D 215 " --> pdb=" O SER D 211 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE D 217 " --> pdb=" O VAL D 213 " (cutoff:3.500A) Proline residue: D 221 - end of helix removed outlier: 3.565A pdb=" N ILE D 226 " --> pdb=" O PHE D 222 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N PHE D 227 " --> pdb=" O ILE D 223 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N TRP D 228 " --> pdb=" O ILE D 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 229 through 233 removed outlier: 3.569A pdb=" N ARG D 232 " --> pdb=" O PRO D 229 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ASN D 233 " --> pdb=" O PRO D 230 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 229 through 233' Processing helix chain 'D' and resid 240 through 254 removed outlier: 3.946A pdb=" N LEU D 244 " --> pdb=" O LEU D 240 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ASN D 254 " --> pdb=" O GLU D 250 " (cutoff:3.500A) Processing helix chain 'D' and resid 266 through 293 removed outlier: 4.266A pdb=" N GLN D 270 " --> pdb=" O ALA D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 300 through 313 Processing helix chain 'D' and resid 324 through 357 Proline residue: D 343 - end of helix Processing helix chain 'D' and resid 382 through 394 removed outlier: 3.670A pdb=" N GLU D 392 " --> pdb=" O ASP D 388 " (cutoff:3.500A) Processing helix chain 'D' and resid 395 through 400 removed outlier: 6.597A pdb=" N ARG D 398 " --> pdb=" O ALA D 395 " (cutoff:3.500A) Processing helix chain 'D' and resid 413 through 421 Processing helix chain 'D' and resid 422 through 427 removed outlier: 4.600A pdb=" N GLN D 427 " --> pdb=" O PRO D 423 " (cutoff:3.500A) Processing helix chain 'D' and resid 438 through 445 Processing helix chain 'D' and resid 446 through 450 Processing helix chain 'D' and resid 463 through 482 Processing helix chain 'D' and resid 493 through 500 removed outlier: 4.539A pdb=" N PHE D 498 " --> pdb=" O GLU D 495 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N HIS D 499 " --> pdb=" O ASN D 496 " (cutoff:3.500A) Processing helix chain 'D' and resid 509 through 521 Processing helix chain 'D' and resid 525 through 534 Processing helix chain 'D' and resid 547 through 556 removed outlier: 3.518A pdb=" N ARG D 551 " --> pdb=" O GLU D 547 " (cutoff:3.500A) Processing helix chain 'D' and resid 557 through 559 No H-bonds generated for 'chain 'D' and resid 557 through 559' Processing helix chain 'D' and resid 572 through 576 removed outlier: 3.629A pdb=" N GLU D 576 " --> pdb=" O ARG D 573 " (cutoff:3.500A) Processing helix chain 'D' and resid 579 through 591 Processing helix chain 'D' and resid 633 through 644 removed outlier: 3.777A pdb=" N PHE D 637 " --> pdb=" O SER D 633 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ARG D 643 " --> pdb=" O GLN D 639 " (cutoff:3.500A) Processing helix chain 'D' and resid 792 through 797 removed outlier: 3.563A pdb=" N TYR D 796 " --> pdb=" O ASP D 792 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLY D 797 " --> pdb=" O ALA D 793 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 792 through 797' Processing helix chain 'D' and resid 811 through 822 removed outlier: 3.522A pdb=" N PHE D 817 " --> pdb=" O GLY D 813 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE D 818 " --> pdb=" O LEU D 814 " (cutoff:3.500A) Proline residue: D 820 - end of helix Processing helix chain 'D' and resid 843 through 851 Processing helix chain 'D' and resid 865 through 873 removed outlier: 3.557A pdb=" N LEU D 869 " --> pdb=" O ASN D 865 " (cutoff:3.500A) Processing helix chain 'D' and resid 893 through 897 Processing helix chain 'D' and resid 898 through 912 removed outlier: 3.630A pdb=" N MET D 908 " --> pdb=" O ASN D 904 " (cutoff:3.500A) Processing helix chain 'D' and resid 923 through 930 removed outlier: 4.179A pdb=" N ARG D 928 " --> pdb=" O SER D 925 " (cutoff:3.500A) Processing helix chain 'D' and resid 936 through 952 removed outlier: 3.698A pdb=" N SER D 943 " --> pdb=" O SER D 939 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LYS D 944 " --> pdb=" O LEU D 940 " (cutoff:3.500A) Processing helix chain 'D' and resid 956 through 960 removed outlier: 3.525A pdb=" N MET D 959 " --> pdb=" O LEU D 956 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N PHE D 960 " --> pdb=" O ALA D 957 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 956 through 960' Processing helix chain 'D' and resid 961 through 966 Processing helix chain 'D' and resid 973 through 982 Processing helix chain 'D' and resid 987 through 997 Processing helix chain 'D' and resid 1013 through 1017 Processing helix chain 'D' and resid 1021 through 1033 Processing helix chain 'D' and resid 1129 through 1143 removed outlier: 3.522A pdb=" N ARG D1142 " --> pdb=" O LEU D1138 " (cutoff:3.500A) Processing helix chain 'D' and resid 1144 through 1161 Processing sheet with id=AA1, first strand: chain 'A' and resid 429 through 432 removed outlier: 6.266A pdb=" N VAL A 404 " --> pdb=" O ILE A 430 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N LEU A 432 " --> pdb=" O VAL A 404 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N ILE A 406 " --> pdb=" O LEU A 432 " (cutoff:3.500A) removed outlier: 8.931A pdb=" N PHE A 454 " --> pdb=" O HIS A 373 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N VAL A 375 " --> pdb=" O PHE A 454 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 560 through 565 removed outlier: 6.861A pdb=" N ILE A 625 " --> pdb=" O LEU A 595 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N LEU A 595 " --> pdb=" O ILE A 625 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 750 through 752 Processing sheet with id=AA4, first strand: chain 'A' and resid 856 through 860 removed outlier: 6.345A pdb=" N ILE A 803 " --> pdb=" O VAL A 835 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N LEU A 837 " --> pdb=" O ILE A 803 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N VAL A 805 " --> pdb=" O LEU A 837 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N LEU A 802 " --> pdb=" O ALA A 877 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASN A 879 " --> pdb=" O LEU A 802 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER A 916 " --> pdb=" O ASP A 878 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLU A 920 " --> pdb=" O VAL A 882 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 1006 through 1012 removed outlier: 3.846A pdb=" N ASP A1194 " --> pdb=" O ILE A1012 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLY A1039 " --> pdb=" O TYR A1197 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N ILE A1199 " --> pdb=" O PRO A1037 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 429 through 433 removed outlier: 6.260A pdb=" N VAL B 404 " --> pdb=" O ILE B 430 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N LEU B 432 " --> pdb=" O VAL B 404 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N ILE B 406 " --> pdb=" O LEU B 432 " (cutoff:3.500A) removed outlier: 8.922A pdb=" N PHE B 454 " --> pdb=" O HIS B 373 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL B 375 " --> pdb=" O PHE B 454 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N CYS B 453 " --> pdb=" O TYR B 488 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N GLN B 490 " --> pdb=" O CYS B 453 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ILE B 455 " --> pdb=" O GLN B 490 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 560 through 565 removed outlier: 6.867A pdb=" N ILE B 625 " --> pdb=" O LEU B 595 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N LEU B 595 " --> pdb=" O ILE B 625 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 750 through 752 Processing sheet with id=AA9, first strand: chain 'B' and resid 856 through 860 removed outlier: 6.094A pdb=" N ILE B 834 " --> pdb=" O TYR B 857 " (cutoff:3.500A) removed outlier: 7.664A pdb=" N MET B 859 " --> pdb=" O ILE B 834 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N LEU B 836 " --> pdb=" O MET B 859 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N ILE B 803 " --> pdb=" O VAL B 835 " (cutoff:3.500A) removed outlier: 7.056A pdb=" N LEU B 837 " --> pdb=" O ILE B 803 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N VAL B 805 " --> pdb=" O LEU B 837 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N LEU B 802 " --> pdb=" O ALA B 877 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ASN B 879 " --> pdb=" O LEU B 802 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N SER B 916 " --> pdb=" O ASP B 878 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU B 920 " --> pdb=" O VAL B 882 " (cutoff:3.500A) removed outlier: 8.310A pdb=" N PHE B 970 " --> pdb=" O ILE B 917 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR B 919 " --> pdb=" O PHE B 970 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 1006 through 1012 removed outlier: 3.892A pdb=" N ASP B1194 " --> pdb=" O ILE B1012 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N GLY B1039 " --> pdb=" O TYR B1197 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ILE B1199 " --> pdb=" O PRO B1037 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 429 through 433 removed outlier: 6.239A pdb=" N VAL C 404 " --> pdb=" O ILE C 430 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N LEU C 432 " --> pdb=" O VAL C 404 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N ILE C 406 " --> pdb=" O LEU C 432 " (cutoff:3.500A) removed outlier: 8.919A pdb=" N PHE C 454 " --> pdb=" O HIS C 373 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N VAL C 375 " --> pdb=" O PHE C 454 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N CYS C 453 " --> pdb=" O TYR C 488 " (cutoff:3.500A) removed outlier: 7.692A pdb=" N GLN C 490 " --> pdb=" O CYS C 453 " (cutoff:3.500A) removed outlier: 7.210A pdb=" N ILE C 455 " --> pdb=" O GLN C 490 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 560 through 565 removed outlier: 6.894A pdb=" N ILE C 625 " --> pdb=" O LEU C 595 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N LEU C 595 " --> pdb=" O ILE C 625 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 750 through 752 Processing sheet with id=AB5, first strand: chain 'C' and resid 856 through 860 removed outlier: 6.291A pdb=" N ILE C 803 " --> pdb=" O VAL C 835 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N LEU C 837 " --> pdb=" O ILE C 803 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N VAL C 805 " --> pdb=" O LEU C 837 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N LEU C 802 " --> pdb=" O ALA C 877 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN C 879 " --> pdb=" O LEU C 802 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N SER C 916 " --> pdb=" O ASP C 878 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU C 920 " --> pdb=" O VAL C 882 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 1006 through 1012 removed outlier: 3.711A pdb=" N ASP C1194 " --> pdb=" O ILE C1012 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N GLY C1039 " --> pdb=" O TYR C1197 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ILE C1199 " --> pdb=" O PRO C1037 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 429 through 432 removed outlier: 6.267A pdb=" N VAL D 404 " --> pdb=" O ILE D 430 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N LEU D 432 " --> pdb=" O VAL D 404 " (cutoff:3.500A) removed outlier: 5.698A pdb=" N ILE D 406 " --> pdb=" O LEU D 432 " (cutoff:3.500A) removed outlier: 8.925A pdb=" N PHE D 454 " --> pdb=" O HIS D 373 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N VAL D 375 " --> pdb=" O PHE D 454 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 560 through 565 removed outlier: 6.870A pdb=" N ILE D 625 " --> pdb=" O LEU D 595 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N LEU D 595 " --> pdb=" O ILE D 625 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 750 through 752 Processing sheet with id=AC1, first strand: chain 'D' and resid 856 through 860 removed outlier: 6.060A pdb=" N ILE D 834 " --> pdb=" O TYR D 857 " (cutoff:3.500A) removed outlier: 7.708A pdb=" N MET D 859 " --> pdb=" O ILE D 834 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N LEU D 836 " --> pdb=" O MET D 859 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ILE D 803 " --> pdb=" O VAL D 835 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N LEU D 837 " --> pdb=" O ILE D 803 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N VAL D 805 " --> pdb=" O LEU D 837 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N LEU D 802 " --> pdb=" O ALA D 877 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ASN D 879 " --> pdb=" O LEU D 802 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N SER D 916 " --> pdb=" O ASP D 878 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLU D 920 " --> pdb=" O VAL D 882 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 1006 through 1012 removed outlier: 3.803A pdb=" N ASP D1194 " --> pdb=" O ILE D1012 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLY D1039 " --> pdb=" O TYR D1197 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N ILE D1199 " --> pdb=" O PRO D1037 " (cutoff:3.500A) 1362 hydrogen bonds defined for protein. 3813 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: 5.89 Time building geometry restraints manager: 3.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 9063 1.34 - 1.46: 6890 1.46 - 1.58: 13233 1.58 - 1.71: 10 1.71 - 1.83: 312 Bond restraints: 29508 Sorted by residual: bond pdb=" C PRO A 149 " pdb=" N LYS A 150 " ideal model delta sigma weight residual 1.330 1.382 -0.052 1.38e-02 5.25e+03 1.41e+01 bond pdb=" CB CYS A 242 " pdb=" SG CYS A 242 " ideal model delta sigma weight residual 1.808 1.711 0.097 3.30e-02 9.18e+02 8.72e+00 bond pdb=" CB CYS C 242 " pdb=" SG CYS C 242 " ideal model delta sigma weight residual 1.808 1.728 0.080 3.30e-02 9.18e+02 5.87e+00 bond pdb=" C TRP D 228 " pdb=" N PRO D 229 " ideal model delta sigma weight residual 1.329 1.357 -0.028 1.18e-02 7.18e+03 5.43e+00 bond pdb=" CG PRO D 229 " pdb=" CD PRO D 229 " ideal model delta sigma weight residual 1.503 1.426 0.077 3.40e-02 8.65e+02 5.19e+00 ... (remaining 29503 not shown) Histogram of bond angle deviations from ideal: 0.00 - 6.85: 39966 6.85 - 13.69: 46 13.69 - 20.54: 6 20.54 - 27.39: 0 27.39 - 34.23: 2 Bond angle restraints: 40020 Sorted by residual: angle pdb=" C PRO D 149 " pdb=" CA PRO D 149 " pdb=" CB PRO D 149 " ideal model delta sigma weight residual 111.56 141.12 -29.56 1.65e+00 3.67e-01 3.21e+02 angle pdb=" N LYS D 150 " pdb=" CA LYS D 150 " pdb=" C LYS D 150 " ideal model delta sigma weight residual 110.80 76.57 34.23 2.13e+00 2.20e-01 2.58e+02 angle pdb=" N LYS D 150 " pdb=" CA LYS D 150 " pdb=" CB LYS D 150 " ideal model delta sigma weight residual 110.49 128.90 -18.41 1.69e+00 3.50e-01 1.19e+02 angle pdb=" N PRO C 149 " pdb=" CA PRO C 149 " pdb=" C PRO C 149 " ideal model delta sigma weight residual 112.47 127.57 -15.10 2.06e+00 2.36e-01 5.37e+01 angle pdb=" N PRO B 149 " pdb=" CA PRO B 149 " pdb=" C PRO B 149 " ideal model delta sigma weight residual 112.47 127.55 -15.08 2.06e+00 2.36e-01 5.36e+01 ... (remaining 40015 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.95: 16988 30.95 - 61.90: 667 61.90 - 92.85: 56 92.85 - 123.80: 8 123.80 - 154.75: 1 Dihedral angle restraints: 17720 sinusoidal: 7108 harmonic: 10612 Sorted by residual: dihedral pdb=" C PRO D 149 " pdb=" N PRO D 149 " pdb=" CA PRO D 149 " pdb=" CB PRO D 149 " ideal model delta harmonic sigma weight residual -120.70 -147.64 26.94 0 2.50e+00 1.60e-01 1.16e+02 dihedral pdb=" CB CYS D 242 " pdb=" SG CYS D 242 " pdb=" SG CYS D 280 " pdb=" CB CYS D 280 " ideal model delta sinusoidal sigma weight residual 93.00 -176.69 -90.31 1 1.00e+01 1.00e-02 9.65e+01 dihedral pdb=" CB CYS B 242 " pdb=" SG CYS B 242 " pdb=" SG CYS B 280 " pdb=" CB CYS B 280 " ideal model delta sinusoidal sigma weight residual 93.00 175.34 -82.34 1 1.00e+01 1.00e-02 8.32e+01 ... (remaining 17717 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.185: 4546 0.185 - 0.371: 3 0.371 - 0.556: 0 0.556 - 0.742: 2 0.742 - 0.927: 1 Chirality restraints: 4552 Sorted by residual: chirality pdb=" CA PRO D 149 " pdb=" N PRO D 149 " pdb=" C PRO D 149 " pdb=" CB PRO D 149 " both_signs ideal model delta sigma weight residual False 2.72 1.79 0.93 2.00e-01 2.50e+01 2.15e+01 chirality pdb=" CA PRO C 149 " pdb=" N PRO C 149 " pdb=" C PRO C 149 " pdb=" CB PRO C 149 " both_signs ideal model delta sigma weight residual False 2.72 1.98 0.74 2.00e-01 2.50e+01 1.37e+01 chirality pdb=" CA PRO B 149 " pdb=" N PRO B 149 " pdb=" C PRO B 149 " pdb=" CB PRO B 149 " both_signs ideal model delta sigma weight residual False 2.72 2.07 0.65 2.00e-01 2.50e+01 1.05e+01 ... (remaining 4549 not shown) Planarity restraints: 5008 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PRO D 149 " -0.054 2.00e-02 2.50e+03 1.03e-01 1.05e+02 pdb=" C PRO D 149 " 0.178 2.00e-02 2.50e+03 pdb=" O PRO D 149 " -0.065 2.00e-02 2.50e+03 pdb=" N LYS D 150 " -0.058 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C CYS A 148 " -0.113 5.00e-02 4.00e+02 1.72e-01 4.75e+01 pdb=" N PRO A 149 " 0.298 5.00e-02 4.00e+02 pdb=" CA PRO A 149 " -0.102 5.00e-02 4.00e+02 pdb=" CD PRO A 149 " -0.083 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS D 148 " -0.111 5.00e-02 4.00e+02 1.70e-01 4.62e+01 pdb=" N PRO D 149 " 0.294 5.00e-02 4.00e+02 pdb=" CA PRO D 149 " -0.100 5.00e-02 4.00e+02 pdb=" CD PRO D 149 " -0.082 5.00e-02 4.00e+02 ... (remaining 5005 not shown) Histogram of nonbonded interaction distances: 1.48 - 2.22: 22 2.22 - 2.95: 12546 2.95 - 3.68: 50308 3.68 - 4.41: 84444 4.41 - 5.14: 141014 Nonbonded interactions: 288334 Sorted by model distance: nonbonded pdb=" O CYS D 148 " pdb=" O PRO D 149 " model vdw 1.484 3.040 nonbonded pdb=" CZ ARG D 828 " pdb=" NZ LYS D 829 " model vdw 1.790 3.350 nonbonded pdb=" NH1 ARG D 828 " pdb=" NZ LYS D 829 " model vdw 1.817 3.200 nonbonded pdb=" NH1 ARG C 538 " pdb=" NE2 GLN C 540 " model vdw 1.839 3.200 nonbonded pdb=" NH2 ARG C 538 " pdb=" OE1 GLN C 540 " model vdw 1.944 3.120 ... (remaining 288329 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' and (resid 110 through 1205 or resid 1302)) selection = (chain 'B' and (resid 110 through 1205 or resid 1302)) selection = (chain 'C' and (resid 110 through 1205 or resid 1302)) selection = (chain 'D' and (resid 110 through 1205 or resid 1302)) } 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic 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: 1.130 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: 0.020 Extract box with map and model: 0.480 Check model and map are aligned: 0.090 Set scattering table: 0.070 Process input model: 31.070 Find NCS groups from input model: 0.640 Set up NCS constraints: 0.040 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:7.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 41.380 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8103 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 : 0.007 0.946 29528 Z= 0.327 Angle : 0.804 61.392 40040 Z= 0.397 Chirality : 0.045 0.927 4552 Planarity : 0.006 0.172 5008 Dihedral : 16.007 154.747 10820 Min Nonbonded Distance : 1.484 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.63 % Favored : 97.25 % Rotamer: Outliers : 1.30 % Allowed : 19.11 % Favored : 79.59 % Cbeta Deviations : 0.09 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.56 (0.14), residues: 3532 helix: -0.35 (0.12), residues: 1664 sheet: -1.18 (0.29), residues: 324 loop : 0.05 (0.16), residues: 1544 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG C 555 TYR 0.021 0.001 TYR A 553 PHE 0.033 0.001 PHE B 275 TRP 0.016 0.001 TRP D 204 HIS 0.011 0.001 HIS C 844 Details of bonding type rmsd covalent geometry : bond 0.00286 (29508) covalent geometry : angle 0.71422 (40020) SS BOND : bond 0.47325 ( 4) SS BOND : angle 24.28629 ( 8) hydrogen bonds : bond 0.24059 ( 1362) hydrogen bonds : angle 7.60448 ( 3813) metal coordination : bond 0.17446 ( 16) metal coordination : angle 7.96409 ( 12) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 381 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 340 time to evaluate : 0.855 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 139 PRO cc_start: 0.8685 (Cg_endo) cc_final: 0.8402 (Cg_exo) REVERT: A 876 TYR cc_start: 0.8777 (OUTLIER) cc_final: 0.8088 (p90) REVERT: B 174 MET cc_start: 0.7843 (ptp) cc_final: 0.7525 (pmm) REVERT: B 632 ASN cc_start: 0.8710 (m-40) cc_final: 0.8383 (m110) REVERT: B 844 HIS cc_start: 0.8120 (m170) cc_final: 0.7913 (m-70) REVERT: C 845 HIS cc_start: 0.8084 (t-90) cc_final: 0.7746 (t-90) REVERT: C 876 TYR cc_start: 0.8674 (OUTLIER) cc_final: 0.7964 (p90) REVERT: C 1047 VAL cc_start: 0.8163 (OUTLIER) cc_final: 0.7846 (t) REVERT: C 1138 LEU cc_start: 0.8858 (tp) cc_final: 0.8591 (tm) REVERT: D 192 MET cc_start: 0.7327 (OUTLIER) cc_final: 0.6940 (mtm) REVERT: D 212 PHE cc_start: 0.8236 (t80) cc_final: 0.7938 (t80) REVERT: D 351 TYR cc_start: 0.7823 (t80) cc_final: 0.7615 (t80) outliers start: 41 outliers final: 33 residues processed: 374 average time/residue: 0.6806 time to fit residues: 298.3929 Evaluate side-chains 325 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 288 time to evaluate : 1.182 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 337 VAL Chi-restraints excluded: chain A residue 426 SER Chi-restraints excluded: chain A residue 523 CYS Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain B residue 157 ASP Chi-restraints excluded: chain B residue 192 MET Chi-restraints excluded: chain B residue 238 VAL Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 471 THR Chi-restraints excluded: chain B residue 523 CYS Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1188 THR Chi-restraints excluded: chain C residue 238 VAL Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 426 SER Chi-restraints excluded: chain C residue 465 THR Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 984 VAL Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 192 MET Chi-restraints excluded: chain D residue 238 VAL Chi-restraints excluded: chain D residue 273 ILE Chi-restraints excluded: chain D residue 426 SER Chi-restraints excluded: chain D residue 471 THR Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain D residue 529 LEU Chi-restraints excluded: chain D residue 628 THR Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 197 optimal weight: 0.9990 chunk 215 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 132 optimal weight: 7.9990 chunk 261 optimal weight: 7.9990 chunk 248 optimal weight: 1.9990 chunk 207 optimal weight: 0.0050 chunk 155 optimal weight: 8.9990 chunk 244 optimal weight: 3.9990 chunk 183 optimal weight: 7.9990 chunk 298 optimal weight: 3.9990 overall best weight: 1.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 163 ASN A 218 ASN A 291 HIS A 427 GLN A 469 HIS A 470 GLN A 496 ASN A 505 HIS A 535 HIS A 614 HIS A 816 ASN A 871 GLN A 931 GLN B 163 ASN B 470 GLN B 496 ASN B 505 HIS B 535 HIS B 614 HIS B 816 ASN B 871 GLN B 879 ASN B 923 HIS B 931 GLN B1136 GLN B1175 ASN C 291 HIS C 470 GLN C 496 ASN C 505 HIS C 535 HIS C 543 GLN C 632 ASN C 816 ASN C 931 GLN ** D 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 291 HIS D 396 HIS D 427 GLN D 470 GLN D 496 ASN D 505 HIS D 535 HIS D 543 GLN D 871 GLN D 931 GLN D1136 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3714 r_free = 0.3714 target = 0.103624 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.080975 restraints weight = 64792.227| |-----------------------------------------------------------------------------| r_work (start): 0.3234 rms_B_bonded: 2.64 r_work: 0.3091 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.3091 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8065 moved from start: 0.1382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.104 29528 Z= 0.161 Angle : 0.608 16.263 40040 Z= 0.303 Chirality : 0.043 0.280 4552 Planarity : 0.006 0.165 5008 Dihedral : 7.828 143.584 4028 Min Nonbonded Distance : 2.312 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.55 % Favored : 97.37 % Rotamer: Outliers : 3.23 % Allowed : 19.02 % Favored : 77.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.19 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.00 (0.14), residues: 3532 helix: 0.43 (0.12), residues: 1688 sheet: -0.97 (0.26), residues: 360 loop : -0.04 (0.17), residues: 1484 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG D 538 TYR 0.017 0.001 TYR A 403 PHE 0.032 0.002 PHE B 275 TRP 0.012 0.001 TRP A 243 HIS 0.008 0.001 HIS B 845 Details of bonding type rmsd covalent geometry : bond 0.00378 (29508) covalent geometry : angle 0.60310 (40020) SS BOND : bond 0.01675 ( 4) SS BOND : angle 4.65311 ( 8) hydrogen bonds : bond 0.04845 ( 1362) hydrogen bonds : angle 4.78146 ( 3813) metal coordination : bond 0.00684 ( 16) metal coordination : angle 2.35010 ( 12) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 431 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 329 time to evaluate : 1.194 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: A 132 VAL cc_start: 0.8784 (OUTLIER) cc_final: 0.8474 (p) REVERT: A 139 PRO cc_start: 0.8550 (Cg_endo) cc_final: 0.8316 (Cg_exo) REVERT: A 289 ILE cc_start: 0.8772 (OUTLIER) cc_final: 0.8391 (tp) REVERT: A 566 MET cc_start: 0.7677 (OUTLIER) cc_final: 0.6551 (tpt) REVERT: A 876 TYR cc_start: 0.8833 (OUTLIER) cc_final: 0.8321 (p90) REVERT: B 174 MET cc_start: 0.8101 (ptp) cc_final: 0.7834 (pmm) REVERT: B 566 MET cc_start: 0.7933 (OUTLIER) cc_final: 0.6863 (tpt) REVERT: B 632 ASN cc_start: 0.8680 (m-40) cc_final: 0.8368 (m110) REVERT: B 876 TYR cc_start: 0.8608 (OUTLIER) cc_final: 0.8093 (p90) REVERT: B 935 LYS cc_start: 0.8767 (OUTLIER) cc_final: 0.8430 (mtpp) REVERT: C 289 ILE cc_start: 0.8873 (tp) cc_final: 0.8596 (tp) REVERT: C 356 ARG cc_start: 0.8221 (ttt180) cc_final: 0.7905 (tmm-80) REVERT: C 845 HIS cc_start: 0.7950 (t-90) cc_final: 0.7594 (t70) REVERT: C 859 MET cc_start: 0.8575 (OUTLIER) cc_final: 0.8366 (ptm) REVERT: C 876 TYR cc_start: 0.8746 (OUTLIER) cc_final: 0.8161 (p90) REVERT: C 927 MET cc_start: 0.8806 (OUTLIER) cc_final: 0.7606 (mpp) REVERT: C 1047 VAL cc_start: 0.8170 (OUTLIER) cc_final: 0.7865 (t) REVERT: D 212 PHE cc_start: 0.7881 (t80) cc_final: 0.7643 (t80) REVERT: D 252 MET cc_start: 0.6867 (tmt) cc_final: 0.6612 (tmm) REVERT: D 630 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.7098 (tp30) REVERT: D 1138 LEU cc_start: 0.8401 (OUTLIER) cc_final: 0.8084 (mm) outliers start: 102 outliers final: 34 residues processed: 398 average time/residue: 0.7210 time to fit residues: 335.2203 Evaluate side-chains 347 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 300 time to evaluate : 0.898 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1010 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain B residue 118 PHE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 267 MET Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 242 CYS Chi-restraints excluded: chain C residue 273 ILE Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 859 MET Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 927 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 228 TRP Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 568 ASP Chi-restraints excluded: chain D residue 630 GLU Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 828 ARG Chi-restraints excluded: chain D residue 1010 MET Chi-restraints excluded: chain D residue 1047 VAL Chi-restraints excluded: chain D residue 1138 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 133 optimal weight: 8.9990 chunk 355 optimal weight: 4.9990 chunk 272 optimal weight: 5.9990 chunk 236 optimal weight: 0.5980 chunk 2 optimal weight: 7.9990 chunk 3 optimal weight: 10.0000 chunk 182 optimal weight: 6.9990 chunk 279 optimal weight: 9.9990 chunk 41 optimal weight: 1.9990 chunk 302 optimal weight: 4.9990 chunk 48 optimal weight: 0.0270 overall best weight: 2.5244 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN B1136 GLN C 632 ASN C 816 ASN C 844 HIS ** C 871 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 923 HIS ** C1174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1136 GLN D1173 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.103486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.080904 restraints weight = 64884.139| |-----------------------------------------------------------------------------| r_work (start): 0.3213 rms_B_bonded: 2.62 r_work: 0.3076 rms_B_bonded: 3.13 restraints_weight: 0.5000 r_work (final): 0.3076 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8069 moved from start: 0.1619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.105 29528 Z= 0.202 Angle : 0.602 16.699 40040 Z= 0.295 Chirality : 0.044 0.354 4552 Planarity : 0.005 0.161 5008 Dihedral : 7.295 139.172 3991 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 6.95 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.94 % Favored : 96.97 % Rotamer: Outliers : 3.48 % Allowed : 19.27 % Favored : 77.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.60 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.23 (0.14), residues: 3532 helix: 0.75 (0.12), residues: 1692 sheet: -1.15 (0.26), residues: 360 loop : -0.03 (0.16), residues: 1480 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG D1142 TYR 0.018 0.002 TYR A 403 PHE 0.013 0.001 PHE D 585 TRP 0.015 0.001 TRP A 243 HIS 0.011 0.001 HIS C 844 Details of bonding type rmsd covalent geometry : bond 0.00492 (29508) covalent geometry : angle 0.59813 (40020) SS BOND : bond 0.00492 ( 4) SS BOND : angle 4.33317 ( 8) hydrogen bonds : bond 0.04405 ( 1362) hydrogen bonds : angle 4.50036 ( 3813) metal coordination : bond 0.00433 ( 16) metal coordination : angle 1.94956 ( 12) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 427 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 317 time to evaluate : 1.160 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 116 ARG cc_start: 0.8323 (mtt90) cc_final: 0.7785 (mtt90) REVERT: A 132 VAL cc_start: 0.8802 (OUTLIER) cc_final: 0.8495 (p) REVERT: A 139 PRO cc_start: 0.8555 (Cg_endo) cc_final: 0.8282 (Cg_exo) REVERT: A 151 GLN cc_start: 0.8069 (mt0) cc_final: 0.7750 (mp10) REVERT: A 279 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8249 (mp) REVERT: A 289 ILE cc_start: 0.8804 (OUTLIER) cc_final: 0.8459 (tp) REVERT: A 413 ASP cc_start: 0.8086 (t0) cc_final: 0.7868 (t0) REVERT: A 566 MET cc_start: 0.7751 (OUTLIER) cc_final: 0.6630 (tpt) REVERT: A 876 TYR cc_start: 0.8840 (OUTLIER) cc_final: 0.8247 (p90) REVERT: A 1140 LEU cc_start: 0.8138 (mp) cc_final: 0.7883 (tp) REVERT: A 1151 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.8152 (mt-10) REVERT: B 128 LEU cc_start: 0.8216 (tp) cc_final: 0.7799 (mp) REVERT: B 153 TYR cc_start: 0.8055 (m-80) cc_final: 0.7658 (m-80) REVERT: B 174 MET cc_start: 0.8164 (ptp) cc_final: 0.7928 (pmm) REVERT: B 566 MET cc_start: 0.7897 (OUTLIER) cc_final: 0.6869 (tpt) REVERT: B 876 TYR cc_start: 0.8608 (OUTLIER) cc_final: 0.8201 (p90) REVERT: B 935 LYS cc_start: 0.8757 (OUTLIER) cc_final: 0.8405 (mtpp) REVERT: C 289 ILE cc_start: 0.8845 (OUTLIER) cc_final: 0.8552 (tp) REVERT: C 845 HIS cc_start: 0.7887 (t-90) cc_final: 0.7554 (t-90) REVERT: C 859 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.8362 (ptm) REVERT: C 876 TYR cc_start: 0.8757 (OUTLIER) cc_final: 0.8178 (p90) REVERT: C 1173 HIS cc_start: 0.5977 (OUTLIER) cc_final: 0.5655 (t70) REVERT: C 1191 GLU cc_start: 0.8309 (OUTLIER) cc_final: 0.8005 (mp0) REVERT: D 212 PHE cc_start: 0.7804 (t80) cc_final: 0.7438 (t80) REVERT: D 252 MET cc_start: 0.6830 (tmt) cc_final: 0.6604 (tmm) REVERT: D 1138 LEU cc_start: 0.8338 (tm) cc_final: 0.8119 (mm) outliers start: 110 outliers final: 44 residues processed: 386 average time/residue: 0.7052 time to fit residues: 316.6562 Evaluate side-chains 363 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 305 time to evaluate : 1.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 337 VAL Chi-restraints excluded: chain A residue 500 VAL Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 781 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1151 GLU Chi-restraints excluded: chain B residue 118 PHE Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 557 SER Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 1010 MET Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 242 CYS Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 859 MET Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 228 TRP Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 500 VAL Chi-restraints excluded: chain D residue 568 ASP Chi-restraints excluded: chain D residue 789 SER Chi-restraints excluded: chain D residue 925 SER Chi-restraints excluded: chain D residue 1010 MET Chi-restraints excluded: chain D residue 1047 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 223 optimal weight: 10.0000 chunk 183 optimal weight: 4.9990 chunk 175 optimal weight: 5.9990 chunk 74 optimal weight: 0.7980 chunk 222 optimal weight: 9.9990 chunk 1 optimal weight: 9.9990 chunk 303 optimal weight: 2.9990 chunk 7 optimal weight: 5.9990 chunk 277 optimal weight: 9.9990 chunk 172 optimal weight: 7.9990 chunk 259 optimal weight: 1.9990 overall best weight: 3.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 923 HIS A1136 GLN B1136 GLN B1175 ASN C 632 ASN ** C 871 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 218 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D1136 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3688 r_free = 0.3688 target = 0.102888 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.080587 restraints weight = 65129.103| |-----------------------------------------------------------------------------| r_work (start): 0.3206 rms_B_bonded: 2.59 r_work: 0.3064 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work (final): 0.3064 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8083 moved from start: 0.1835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.098 29528 Z= 0.250 Angle : 0.619 12.652 40040 Z= 0.305 Chirality : 0.045 0.265 4552 Planarity : 0.005 0.143 5008 Dihedral : 7.266 137.474 3991 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 7.18 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.06 % Favored : 96.86 % Rotamer: Outliers : 3.92 % Allowed : 19.43 % Favored : 76.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.27 (0.14), residues: 3532 helix: 0.83 (0.12), residues: 1692 sheet: -1.33 (0.26), residues: 364 loop : -0.02 (0.16), residues: 1476 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 555 TYR 0.019 0.002 TYR C 403 PHE 0.033 0.002 PHE B 275 TRP 0.013 0.001 TRP A 243 HIS 0.006 0.001 HIS B 845 Details of bonding type rmsd covalent geometry : bond 0.00613 (29508) covalent geometry : angle 0.61586 (40020) SS BOND : bond 0.00145 ( 4) SS BOND : angle 3.73173 ( 8) hydrogen bonds : bond 0.04233 ( 1362) hydrogen bonds : angle 4.42216 ( 3813) metal coordination : bond 0.00532 ( 16) metal coordination : angle 2.02062 ( 12) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 437 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 313 time to evaluate : 1.272 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 116 ARG cc_start: 0.8263 (mtt90) cc_final: 0.7712 (mtt90) REVERT: A 132 VAL cc_start: 0.8813 (OUTLIER) cc_final: 0.8479 (p) REVERT: A 139 PRO cc_start: 0.8550 (Cg_endo) cc_final: 0.8254 (Cg_exo) REVERT: A 289 ILE cc_start: 0.8813 (OUTLIER) cc_final: 0.8479 (tp) REVERT: A 413 ASP cc_start: 0.8160 (t0) cc_final: 0.7882 (t0) REVERT: A 566 MET cc_start: 0.7732 (OUTLIER) cc_final: 0.6632 (tpt) REVERT: A 876 TYR cc_start: 0.8858 (OUTLIER) cc_final: 0.8258 (p90) REVERT: A 1140 LEU cc_start: 0.8148 (mp) cc_final: 0.7880 (tp) REVERT: A 1151 GLU cc_start: 0.8440 (OUTLIER) cc_final: 0.8168 (mt-10) REVERT: B 174 MET cc_start: 0.8035 (ptp) cc_final: 0.7830 (pmm) REVERT: B 566 MET cc_start: 0.7994 (OUTLIER) cc_final: 0.6944 (tpt) REVERT: B 876 TYR cc_start: 0.8633 (OUTLIER) cc_final: 0.8141 (p90) REVERT: B 935 LYS cc_start: 0.8798 (OUTLIER) cc_final: 0.8438 (mtpp) REVERT: B 1174 GLN cc_start: 0.6388 (mm110) cc_final: 0.5386 (mt0) REVERT: C 289 ILE cc_start: 0.8870 (OUTLIER) cc_final: 0.8589 (tp) REVERT: C 566 MET cc_start: 0.7885 (tpt) cc_final: 0.7477 (tpt) REVERT: C 845 HIS cc_start: 0.7943 (t-90) cc_final: 0.7600 (t-90) REVERT: C 859 MET cc_start: 0.8591 (OUTLIER) cc_final: 0.8378 (ptm) REVERT: C 876 TYR cc_start: 0.8772 (OUTLIER) cc_final: 0.8202 (p90) REVERT: C 935 LYS cc_start: 0.8626 (OUTLIER) cc_final: 0.8094 (mtpp) REVERT: C 1173 HIS cc_start: 0.5762 (OUTLIER) cc_final: 0.5329 (t70) REVERT: C 1191 GLU cc_start: 0.8298 (OUTLIER) cc_final: 0.7989 (mp0) REVERT: D 212 PHE cc_start: 0.7822 (t80) cc_final: 0.7501 (t80) REVERT: D 252 MET cc_start: 0.6760 (tmt) cc_final: 0.6533 (tmm) REVERT: D 630 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6990 (tp30) REVERT: D 1020 ARG cc_start: 0.8450 (ttm110) cc_final: 0.8202 (ttm110) outliers start: 124 outliers final: 60 residues processed: 389 average time/residue: 0.7222 time to fit residues: 327.6742 Evaluate side-chains 374 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 75 poor density : 299 time to evaluate : 1.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 337 VAL Chi-restraints excluded: chain A residue 500 VAL Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 781 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1010 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1151 GLU Chi-restraints excluded: chain A residue 1164 THR Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 118 PHE Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 427 GLN Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 538 ARG Chi-restraints excluded: chain B residue 552 MET Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 925 SER Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1010 MET Chi-restraints excluded: chain B residue 1138 LEU Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 242 CYS Chi-restraints excluded: chain C residue 273 ILE Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 859 MET Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 935 LYS Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 500 VAL Chi-restraints excluded: chain D residue 568 ASP Chi-restraints excluded: chain D residue 630 GLU Chi-restraints excluded: chain D residue 925 SER Chi-restraints excluded: chain D residue 1010 MET Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 292 optimal weight: 10.0000 chunk 2 optimal weight: 4.9990 chunk 76 optimal weight: 2.9990 chunk 178 optimal weight: 20.0000 chunk 306 optimal weight: 0.9990 chunk 74 optimal weight: 4.9990 chunk 179 optimal weight: 7.9990 chunk 211 optimal weight: 4.9990 chunk 341 optimal weight: 0.9990 chunk 1 optimal weight: 4.9990 chunk 57 optimal weight: 9.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN ** B1175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 871 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1174 GLN D1136 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.093415 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.071591 restraints weight = 65598.578| |-----------------------------------------------------------------------------| r_work (start): 0.3212 rms_B_bonded: 2.54 r_work: 0.3073 rms_B_bonded: 3.06 restraints_weight: 0.5000 r_work: 0.2917 rms_B_bonded: 5.00 restraints_weight: 0.2500 r_work (final): 0.2917 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.1919 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.094 29528 Z= 0.226 Angle : 0.609 11.588 40040 Z= 0.299 Chirality : 0.044 0.263 4552 Planarity : 0.005 0.137 5008 Dihedral : 7.204 137.014 3991 Min Nonbonded Distance : 2.347 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.03 % Favored : 96.89 % Rotamer: Outliers : 4.05 % Allowed : 19.97 % Favored : 75.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.36 (0.14), residues: 3532 helix: 0.90 (0.12), residues: 1692 sheet: -1.59 (0.27), residues: 324 loop : 0.08 (0.16), residues: 1516 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG C 555 TYR 0.020 0.002 TYR A 553 PHE 0.015 0.002 PHE A 970 TRP 0.013 0.001 TRP C 243 HIS 0.005 0.001 HIS B 845 Details of bonding type rmsd covalent geometry : bond 0.00556 (29508) covalent geometry : angle 0.60622 (40020) SS BOND : bond 0.00125 ( 4) SS BOND : angle 3.69008 ( 8) hydrogen bonds : bond 0.04006 ( 1362) hydrogen bonds : angle 4.34172 ( 3813) metal coordination : bond 0.00431 ( 16) metal coordination : angle 1.78836 ( 12) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 438 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 310 time to evaluate : 1.224 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: A 132 VAL cc_start: 0.8846 (OUTLIER) cc_final: 0.8532 (p) REVERT: A 139 PRO cc_start: 0.8559 (Cg_endo) cc_final: 0.8240 (Cg_exo) REVERT: A 185 ILE cc_start: 0.8878 (OUTLIER) cc_final: 0.8511 (pt) REVERT: A 289 ILE cc_start: 0.8849 (OUTLIER) cc_final: 0.8509 (tp) REVERT: A 413 ASP cc_start: 0.8395 (t0) cc_final: 0.8088 (t0) REVERT: A 555 ARG cc_start: 0.8278 (OUTLIER) cc_final: 0.7759 (ttm-80) REVERT: A 566 MET cc_start: 0.8023 (OUTLIER) cc_final: 0.6903 (tpt) REVERT: A 876 TYR cc_start: 0.8938 (OUTLIER) cc_final: 0.8272 (p90) REVERT: A 1140 LEU cc_start: 0.8065 (mp) cc_final: 0.7822 (tp) REVERT: A 1151 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.8382 (mt-10) REVERT: A 1191 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7872 (mp0) REVERT: B 128 LEU cc_start: 0.8321 (tp) cc_final: 0.7855 (mp) REVERT: B 839 ASP cc_start: 0.7995 (p0) cc_final: 0.7772 (p0) REVERT: B 876 TYR cc_start: 0.8714 (OUTLIER) cc_final: 0.8293 (p90) REVERT: B 935 LYS cc_start: 0.8853 (OUTLIER) cc_final: 0.8484 (mtpp) REVERT: C 174 MET cc_start: 0.6857 (OUTLIER) cc_final: 0.6372 (tpp) REVERT: C 216 MET cc_start: 0.8233 (mmm) cc_final: 0.7941 (mmm) REVERT: C 289 ILE cc_start: 0.8920 (OUTLIER) cc_final: 0.8626 (tp) REVERT: C 382 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8412 (mmtt) REVERT: C 566 MET cc_start: 0.8131 (tpt) cc_final: 0.7633 (tpt) REVERT: C 845 HIS cc_start: 0.8148 (t-90) cc_final: 0.7822 (t-90) REVERT: C 876 TYR cc_start: 0.8862 (OUTLIER) cc_final: 0.8256 (p90) REVERT: C 937 SER cc_start: 0.8468 (OUTLIER) cc_final: 0.8220 (p) REVERT: C 1173 HIS cc_start: 0.5739 (OUTLIER) cc_final: 0.5350 (t70) REVERT: C 1191 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.8031 (mp0) REVERT: D 136 LEU cc_start: 0.8547 (mm) cc_final: 0.8132 (tt) REVERT: D 174 MET cc_start: 0.8067 (tpt) cc_final: 0.7866 (tpt) REVERT: D 212 PHE cc_start: 0.7867 (t80) cc_final: 0.7647 (t80) REVERT: D 252 MET cc_start: 0.6923 (tmt) cc_final: 0.6699 (tmm) REVERT: D 927 MET cc_start: 0.8885 (OUTLIER) cc_final: 0.8054 (mpp) outliers start: 128 outliers final: 66 residues processed: 391 average time/residue: 0.7214 time to fit residues: 330.4079 Evaluate side-chains 389 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 305 time to evaluate : 1.240 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 PHE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 301 LEU Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 337 VAL Chi-restraints excluded: chain A residue 500 VAL Chi-restraints excluded: chain A residue 555 ARG Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 781 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1010 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1151 GLU Chi-restraints excluded: chain A residue 1164 THR Chi-restraints excluded: chain A residue 1191 GLU Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 118 PHE Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 358 LYS Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 427 GLN Chi-restraints excluded: chain B residue 457 SER Chi-restraints excluded: chain B residue 465 THR Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 538 ARG Chi-restraints excluded: chain B residue 552 MET Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 809 THR Chi-restraints excluded: chain B residue 829 LYS Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 925 SER Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1010 MET Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 174 MET Chi-restraints excluded: chain C residue 242 CYS Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 382 LYS Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain C residue 1195 ILE Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 276 CYS Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 500 VAL Chi-restraints excluded: chain D residue 526 THR Chi-restraints excluded: chain D residue 568 ASP Chi-restraints excluded: chain D residue 925 SER Chi-restraints excluded: chain D residue 927 MET Chi-restraints excluded: chain D residue 1010 MET Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1045 SER Chi-restraints excluded: chain D residue 1047 VAL Chi-restraints excluded: chain D residue 1142 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 306 optimal weight: 0.9980 chunk 104 optimal weight: 3.9990 chunk 274 optimal weight: 5.9990 chunk 49 optimal weight: 0.9990 chunk 79 optimal weight: 3.9990 chunk 243 optimal weight: 0.7980 chunk 227 optimal weight: 6.9990 chunk 207 optimal weight: 0.9990 chunk 233 optimal weight: 0.8980 chunk 63 optimal weight: 0.9980 chunk 80 optimal weight: 6.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN B1136 GLN D1136 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3717 r_free = 0.3717 target = 0.104497 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.082354 restraints weight = 64830.187| |-----------------------------------------------------------------------------| r_work (start): 0.3248 rms_B_bonded: 2.60 r_work: 0.3105 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.3105 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.2084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.091 29528 Z= 0.117 Angle : 0.569 11.911 40040 Z= 0.275 Chirality : 0.042 0.262 4552 Planarity : 0.005 0.134 5008 Dihedral : 6.829 133.810 3991 Min Nonbonded Distance : 2.434 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.46 % Favored : 97.45 % Rotamer: Outliers : 2.85 % Allowed : 21.27 % Favored : 75.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.64 (0.14), residues: 3532 helix: 1.14 (0.13), residues: 1676 sheet: -1.44 (0.27), residues: 320 loop : 0.22 (0.16), residues: 1536 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG C 555 TYR 0.024 0.001 TYR A 553 PHE 0.036 0.001 PHE B 275 TRP 0.013 0.001 TRP C 243 HIS 0.005 0.001 HIS B 845 Details of bonding type rmsd covalent geometry : bond 0.00279 (29508) covalent geometry : angle 0.56628 (40020) SS BOND : bond 0.00016 ( 4) SS BOND : angle 3.47473 ( 8) hydrogen bonds : bond 0.03433 ( 1362) hydrogen bonds : angle 4.14582 ( 3813) metal coordination : bond 0.00238 ( 16) metal coordination : angle 1.13840 ( 12) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 416 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 326 time to evaluate : 1.348 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 132 VAL cc_start: 0.8830 (OUTLIER) cc_final: 0.8528 (p) REVERT: A 139 PRO cc_start: 0.8539 (Cg_endo) cc_final: 0.8172 (Cg_exo) REVERT: A 216 MET cc_start: 0.8312 (mmm) cc_final: 0.7719 (mmt) REVERT: A 242 CYS cc_start: 0.4425 (OUTLIER) cc_final: 0.3853 (t) REVERT: A 289 ILE cc_start: 0.8750 (OUTLIER) cc_final: 0.8405 (tp) REVERT: A 413 ASP cc_start: 0.8181 (t0) cc_final: 0.7865 (t0) REVERT: A 555 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7614 (ttm-80) REVERT: A 876 TYR cc_start: 0.8823 (OUTLIER) cc_final: 0.8267 (p90) REVERT: A 1191 GLU cc_start: 0.8154 (OUTLIER) cc_final: 0.7848 (mp0) REVERT: B 129 LEU cc_start: 0.8806 (mt) cc_final: 0.8589 (tp) REVERT: B 334 MET cc_start: 0.8722 (tpp) cc_final: 0.8413 (mmt) REVERT: B 495 GLU cc_start: 0.8800 (OUTLIER) cc_final: 0.8330 (pm20) REVERT: B 566 MET cc_start: 0.7950 (OUTLIER) cc_final: 0.6887 (tpt) REVERT: B 839 ASP cc_start: 0.7748 (p0) cc_final: 0.7509 (p0) REVERT: B 876 TYR cc_start: 0.8517 (OUTLIER) cc_final: 0.8195 (p90) REVERT: B 935 LYS cc_start: 0.8757 (OUTLIER) cc_final: 0.8358 (mtpp) REVERT: B 1175 ASN cc_start: 0.8331 (m-40) cc_final: 0.8032 (t0) REVERT: C 174 MET cc_start: 0.6741 (mmm) cc_final: 0.6285 (tpp) REVERT: C 216 MET cc_start: 0.8160 (mmm) cc_final: 0.7921 (mmm) REVERT: C 289 ILE cc_start: 0.8817 (OUTLIER) cc_final: 0.8528 (tp) REVERT: C 566 MET cc_start: 0.7840 (tpt) cc_final: 0.7354 (tpt) REVERT: C 788 ASN cc_start: 0.7648 (p0) cc_final: 0.7403 (p0) REVERT: C 845 HIS cc_start: 0.7887 (t-90) cc_final: 0.7553 (t70) REVERT: C 876 TYR cc_start: 0.8723 (OUTLIER) cc_final: 0.8152 (p90) REVERT: C 935 LYS cc_start: 0.8628 (OUTLIER) cc_final: 0.8095 (mtpp) REVERT: C 1139 SER cc_start: 0.8831 (t) cc_final: 0.8601 (p) REVERT: C 1173 HIS cc_start: 0.5657 (OUTLIER) cc_final: 0.5390 (t70) REVERT: C 1191 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7892 (mp0) outliers start: 90 outliers final: 42 residues processed: 382 average time/residue: 0.7027 time to fit residues: 315.5302 Evaluate side-chains 367 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 310 time to evaluate : 1.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 555 ARG Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 831 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1191 GLU Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 118 PHE Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 495 GLU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1138 LEU Chi-restraints excluded: chain C residue 128 LEU Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 242 CYS Chi-restraints excluded: chain C residue 273 ILE Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 935 LYS Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 129 LEU Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 217 ILE Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 152 optimal weight: 3.9990 chunk 108 optimal weight: 3.9990 chunk 170 optimal weight: 2.9990 chunk 44 optimal weight: 1.9990 chunk 4 optimal weight: 8.9990 chunk 338 optimal weight: 5.9990 chunk 68 optimal weight: 0.8980 chunk 126 optimal weight: 0.7980 chunk 272 optimal weight: 3.9990 chunk 303 optimal weight: 1.9990 chunk 131 optimal weight: 0.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 800 ASN A1136 GLN A1159 HIS B1159 HIS D1136 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.104301 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3257 r_free = 0.3257 target = 0.081750 restraints weight = 64753.491| |-----------------------------------------------------------------------------| r_work (start): 0.3238 rms_B_bonded: 2.54 r_work: 0.3105 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work (final): 0.3105 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 0.2134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 29528 Z= 0.134 Angle : 0.572 12.767 40040 Z= 0.277 Chirality : 0.042 0.259 4552 Planarity : 0.005 0.134 5008 Dihedral : 6.705 133.574 3989 Min Nonbonded Distance : 2.433 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.60 % Favored : 97.31 % Rotamer: Outliers : 2.94 % Allowed : 21.61 % Favored : 75.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.77 (0.14), residues: 3532 helix: 1.25 (0.13), residues: 1668 sheet: -1.38 (0.27), residues: 320 loop : 0.28 (0.16), residues: 1544 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG C 555 TYR 0.023 0.001 TYR D 582 PHE 0.014 0.001 PHE A 235 TRP 0.013 0.001 TRP C 243 HIS 0.008 0.001 HIS B1159 Details of bonding type rmsd covalent geometry : bond 0.00325 (29508) covalent geometry : angle 0.56957 (40020) SS BOND : bond 0.00071 ( 4) SS BOND : angle 3.31778 ( 8) hydrogen bonds : bond 0.03454 ( 1362) hydrogen bonds : angle 4.09744 ( 3813) metal coordination : bond 0.00259 ( 16) metal coordination : angle 1.30033 ( 12) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 410 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 317 time to evaluate : 1.205 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 132 VAL cc_start: 0.8818 (OUTLIER) cc_final: 0.8511 (p) REVERT: A 139 PRO cc_start: 0.8525 (Cg_endo) cc_final: 0.8149 (Cg_exo) REVERT: A 216 MET cc_start: 0.8256 (mmm) cc_final: 0.7688 (mmt) REVERT: A 235 PHE cc_start: 0.8682 (t80) cc_final: 0.8430 (t80) REVERT: A 242 CYS cc_start: 0.4379 (OUTLIER) cc_final: 0.3808 (t) REVERT: A 289 ILE cc_start: 0.8750 (OUTLIER) cc_final: 0.8406 (tp) REVERT: A 413 ASP cc_start: 0.8193 (t0) cc_final: 0.7922 (t0) REVERT: A 555 ARG cc_start: 0.8109 (OUTLIER) cc_final: 0.7624 (ttm-80) REVERT: A 566 MET cc_start: 0.7672 (OUTLIER) cc_final: 0.6580 (tpt) REVERT: A 876 TYR cc_start: 0.8821 (OUTLIER) cc_final: 0.8252 (p90) REVERT: A 1191 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7851 (mp0) REVERT: B 128 LEU cc_start: 0.8183 (tp) cc_final: 0.7718 (mp) REVERT: B 129 LEU cc_start: 0.8808 (mt) cc_final: 0.8575 (tp) REVERT: B 495 GLU cc_start: 0.8790 (OUTLIER) cc_final: 0.8309 (pm20) REVERT: B 566 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.6862 (tpt) REVERT: B 839 ASP cc_start: 0.7740 (p0) cc_final: 0.7507 (p0) REVERT: B 876 TYR cc_start: 0.8552 (OUTLIER) cc_final: 0.8211 (p90) REVERT: B 935 LYS cc_start: 0.8746 (OUTLIER) cc_final: 0.8358 (mtpp) REVERT: B 1175 ASN cc_start: 0.8339 (m-40) cc_final: 0.8064 (t0) REVERT: C 174 MET cc_start: 0.6745 (OUTLIER) cc_final: 0.6298 (tpp) REVERT: C 216 MET cc_start: 0.8146 (mmm) cc_final: 0.7917 (mmm) REVERT: C 289 ILE cc_start: 0.8860 (OUTLIER) cc_final: 0.8556 (tp) REVERT: C 356 ARG cc_start: 0.8435 (tmm-80) cc_final: 0.8202 (tmm-80) REVERT: C 566 MET cc_start: 0.7808 (tpt) cc_final: 0.7314 (tpt) REVERT: C 788 ASN cc_start: 0.7646 (p0) cc_final: 0.7405 (p0) REVERT: C 829 LYS cc_start: 0.8863 (OUTLIER) cc_final: 0.8539 (mppt) REVERT: C 845 HIS cc_start: 0.7872 (t-90) cc_final: 0.7506 (t70) REVERT: C 876 TYR cc_start: 0.8734 (OUTLIER) cc_final: 0.8148 (p90) REVERT: C 935 LYS cc_start: 0.8613 (OUTLIER) cc_final: 0.8099 (mtpp) REVERT: C 1139 SER cc_start: 0.8816 (t) cc_final: 0.8590 (m) REVERT: C 1173 HIS cc_start: 0.5648 (OUTLIER) cc_final: 0.5351 (t70) REVERT: C 1191 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7888 (mp0) REVERT: D 212 PHE cc_start: 0.7949 (t80) cc_final: 0.7657 (t80) outliers start: 93 outliers final: 48 residues processed: 376 average time/residue: 0.7120 time to fit residues: 313.2564 Evaluate side-chains 374 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 308 time to evaluate : 1.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 555 ARG Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1191 GLU Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 358 LYS Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 457 SER Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 495 GLU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 538 ARG Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1010 MET Chi-restraints excluded: chain B residue 1138 LEU Chi-restraints excluded: chain B residue 1201 SER Chi-restraints excluded: chain C residue 128 LEU Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 174 MET Chi-restraints excluded: chain C residue 242 CYS Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 331 VAL Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 829 LYS Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 935 LYS Chi-restraints excluded: chain C residue 984 VAL Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 228 TRP Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 342 optimal weight: 4.9990 chunk 174 optimal weight: 0.9980 chunk 343 optimal weight: 0.9980 chunk 232 optimal weight: 8.9990 chunk 305 optimal weight: 1.9990 chunk 182 optimal weight: 9.9990 chunk 79 optimal weight: 8.9990 chunk 244 optimal weight: 0.2980 chunk 185 optimal weight: 9.9990 chunk 178 optimal weight: 20.0000 chunk 61 optimal weight: 4.9990 overall best weight: 1.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN B1136 GLN D1136 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3708 r_free = 0.3708 target = 0.104008 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.081769 restraints weight = 64963.424| |-----------------------------------------------------------------------------| r_work (start): 0.3236 rms_B_bonded: 2.59 r_work: 0.3094 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work (final): 0.3094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8071 moved from start: 0.2226 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.094 29528 Z= 0.159 Angle : 0.583 13.212 40040 Z= 0.282 Chirality : 0.043 0.259 4552 Planarity : 0.005 0.136 5008 Dihedral : 6.670 134.075 3987 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 6.71 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.72 % Favored : 97.20 % Rotamer: Outliers : 2.97 % Allowed : 21.77 % Favored : 75.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.75 (0.14), residues: 3532 helix: 1.28 (0.13), residues: 1668 sheet: -1.20 (0.26), residues: 360 loop : 0.21 (0.17), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG C 555 TYR 0.024 0.001 TYR D 582 PHE 0.037 0.002 PHE B 275 TRP 0.014 0.001 TRP C 243 HIS 0.005 0.001 HIS B 291 Details of bonding type rmsd covalent geometry : bond 0.00390 (29508) covalent geometry : angle 0.58046 (40020) SS BOND : bond 0.00084 ( 4) SS BOND : angle 3.28734 ( 8) hydrogen bonds : bond 0.03519 ( 1362) hydrogen bonds : angle 4.09730 ( 3813) metal coordination : bond 0.00343 ( 16) metal coordination : angle 1.57167 ( 12) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 410 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 316 time to evaluate : 1.263 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 132 VAL cc_start: 0.8823 (OUTLIER) cc_final: 0.8522 (p) REVERT: A 139 PRO cc_start: 0.8502 (Cg_endo) cc_final: 0.8113 (Cg_exo) REVERT: A 192 MET cc_start: 0.6465 (mmp) cc_final: 0.6059 (mmm) REVERT: A 242 CYS cc_start: 0.4444 (OUTLIER) cc_final: 0.3838 (t) REVERT: A 289 ILE cc_start: 0.8773 (OUTLIER) cc_final: 0.8421 (tp) REVERT: A 413 ASP cc_start: 0.8195 (t0) cc_final: 0.7928 (t0) REVERT: A 555 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7580 (ttm-80) REVERT: A 566 MET cc_start: 0.7693 (OUTLIER) cc_final: 0.6615 (tpt) REVERT: A 799 LYS cc_start: 0.8447 (tmmt) cc_final: 0.8152 (tmmt) REVERT: A 876 TYR cc_start: 0.8830 (OUTLIER) cc_final: 0.8275 (p90) REVERT: A 1011 LYS cc_start: 0.8472 (tptt) cc_final: 0.8233 (tptm) REVERT: A 1191 GLU cc_start: 0.8139 (OUTLIER) cc_final: 0.7845 (mp0) REVERT: B 128 LEU cc_start: 0.8242 (tp) cc_final: 0.7772 (mp) REVERT: B 129 LEU cc_start: 0.8807 (mt) cc_final: 0.8586 (tp) REVERT: B 495 GLU cc_start: 0.8800 (OUTLIER) cc_final: 0.8297 (pm20) REVERT: B 566 MET cc_start: 0.7968 (OUTLIER) cc_final: 0.6902 (tpt) REVERT: B 839 ASP cc_start: 0.7764 (p0) cc_final: 0.7543 (p0) REVERT: B 876 TYR cc_start: 0.8565 (OUTLIER) cc_final: 0.8231 (p90) REVERT: B 935 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8343 (mtpp) REVERT: B 1175 ASN cc_start: 0.8339 (m-40) cc_final: 0.8080 (t0) REVERT: C 174 MET cc_start: 0.6726 (OUTLIER) cc_final: 0.6329 (tpp) REVERT: C 216 MET cc_start: 0.8179 (mmm) cc_final: 0.7957 (mmm) REVERT: C 289 ILE cc_start: 0.8860 (OUTLIER) cc_final: 0.8569 (tp) REVERT: C 566 MET cc_start: 0.7818 (tpt) cc_final: 0.7349 (tpt) REVERT: C 788 ASN cc_start: 0.7689 (p0) cc_final: 0.7449 (p0) REVERT: C 829 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8541 (mppt) REVERT: C 845 HIS cc_start: 0.7918 (t-90) cc_final: 0.7546 (t70) REVERT: C 876 TYR cc_start: 0.8750 (OUTLIER) cc_final: 0.8183 (p90) REVERT: C 935 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.8091 (mtpp) REVERT: C 1139 SER cc_start: 0.8833 (t) cc_final: 0.8618 (m) REVERT: C 1173 HIS cc_start: 0.5721 (OUTLIER) cc_final: 0.5395 (t70) REVERT: C 1191 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7941 (mp0) REVERT: D 212 PHE cc_start: 0.7988 (t80) cc_final: 0.7667 (t80) REVERT: D 927 MET cc_start: 0.8641 (OUTLIER) cc_final: 0.7889 (mpp) REVERT: D 1191 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7769 (mp0) outliers start: 94 outliers final: 53 residues processed: 376 average time/residue: 0.7345 time to fit residues: 322.4167 Evaluate side-chains 379 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 306 time to evaluate : 1.253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 555 ARG Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 831 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 988 MET Chi-restraints excluded: chain A residue 1010 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1191 GLU Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 358 LYS Chi-restraints excluded: chain B residue 419 VAL Chi-restraints excluded: chain B residue 457 SER Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 495 GLU Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 538 ARG Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1010 MET Chi-restraints excluded: chain B residue 1138 LEU Chi-restraints excluded: chain B residue 1201 SER Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 132 VAL Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 174 MET Chi-restraints excluded: chain C residue 276 CYS Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 331 VAL Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 829 LYS Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 935 LYS Chi-restraints excluded: chain C residue 984 VAL Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 529 LEU Chi-restraints excluded: chain D residue 927 MET Chi-restraints excluded: chain D residue 1010 MET Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Chi-restraints excluded: chain D residue 1191 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 94 optimal weight: 0.3980 chunk 233 optimal weight: 3.9990 chunk 159 optimal weight: 0.8980 chunk 22 optimal weight: 0.7980 chunk 93 optimal weight: 30.0000 chunk 38 optimal weight: 2.9990 chunk 157 optimal weight: 0.6980 chunk 324 optimal weight: 0.6980 chunk 46 optimal weight: 3.9990 chunk 213 optimal weight: 0.6980 chunk 60 optimal weight: 2.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN B1136 GLN D 614 HIS D1136 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.104877 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.082462 restraints weight = 64676.303| |-----------------------------------------------------------------------------| r_work (start): 0.3258 rms_B_bonded: 2.52 r_work: 0.3125 rms_B_bonded: 3.12 restraints_weight: 0.5000 r_work (final): 0.3125 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8024 moved from start: 0.2303 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.095 29528 Z= 0.108 Angle : 0.579 15.769 40040 Z= 0.279 Chirality : 0.041 0.260 4552 Planarity : 0.004 0.136 5008 Dihedral : 6.501 132.099 3987 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.21 % Favored : 97.71 % Rotamer: Outliers : 2.59 % Allowed : 22.15 % Favored : 75.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.88 (0.14), residues: 3532 helix: 1.39 (0.13), residues: 1668 sheet: -1.13 (0.26), residues: 360 loop : 0.27 (0.17), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG C 555 TYR 0.023 0.001 TYR D 582 PHE 0.021 0.001 PHE B 188 TRP 0.012 0.001 TRP C1132 HIS 0.005 0.001 HIS B 291 Details of bonding type rmsd covalent geometry : bond 0.00256 (29508) covalent geometry : angle 0.57769 (40020) SS BOND : bond 0.01128 ( 4) SS BOND : angle 2.35404 ( 8) hydrogen bonds : bond 0.03269 ( 1362) hydrogen bonds : angle 4.01286 ( 3813) metal coordination : bond 0.00266 ( 16) metal coordination : angle 1.16752 ( 12) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 403 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 82 poor density : 321 time to evaluate : 1.117 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 132 VAL cc_start: 0.8748 (OUTLIER) cc_final: 0.8442 (p) REVERT: A 139 PRO cc_start: 0.8444 (Cg_endo) cc_final: 0.8043 (Cg_exo) REVERT: A 192 MET cc_start: 0.6763 (mmp) cc_final: 0.6297 (mmm) REVERT: A 242 CYS cc_start: 0.4146 (OUTLIER) cc_final: 0.3537 (t) REVERT: A 252 MET cc_start: 0.6816 (tmt) cc_final: 0.6258 (tmm) REVERT: A 289 ILE cc_start: 0.8748 (OUTLIER) cc_final: 0.8401 (tp) REVERT: A 379 SER cc_start: 0.8660 (p) cc_final: 0.8447 (t) REVERT: A 566 MET cc_start: 0.7711 (OUTLIER) cc_final: 0.6633 (tpt) REVERT: A 799 LYS cc_start: 0.8445 (tmmt) cc_final: 0.8155 (tmmt) REVERT: A 876 TYR cc_start: 0.8815 (OUTLIER) cc_final: 0.8344 (p90) REVERT: A 1011 LYS cc_start: 0.8468 (tptt) cc_final: 0.8215 (tptm) REVERT: A 1139 SER cc_start: 0.8744 (t) cc_final: 0.8535 (p) REVERT: A 1191 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7912 (mp0) REVERT: B 128 LEU cc_start: 0.8219 (tp) cc_final: 0.7751 (mp) REVERT: B 129 LEU cc_start: 0.8798 (mt) cc_final: 0.8561 (tp) REVERT: B 495 GLU cc_start: 0.8776 (OUTLIER) cc_final: 0.8321 (pm20) REVERT: B 566 MET cc_start: 0.7923 (OUTLIER) cc_final: 0.6865 (tpt) REVERT: B 839 ASP cc_start: 0.7749 (p0) cc_final: 0.7508 (p0) REVERT: B 876 TYR cc_start: 0.8522 (OUTLIER) cc_final: 0.8259 (p90) REVERT: B 935 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8323 (mtpp) REVERT: B 1175 ASN cc_start: 0.8347 (m-40) cc_final: 0.8055 (t0) REVERT: C 174 MET cc_start: 0.6644 (OUTLIER) cc_final: 0.6298 (tpp) REVERT: C 216 MET cc_start: 0.8186 (mmm) cc_final: 0.7958 (mmm) REVERT: C 289 ILE cc_start: 0.8834 (OUTLIER) cc_final: 0.8521 (tp) REVERT: C 351 TYR cc_start: 0.7776 (t80) cc_final: 0.7233 (t80) REVERT: C 566 MET cc_start: 0.7774 (tpt) cc_final: 0.7299 (tpt) REVERT: C 788 ASN cc_start: 0.7648 (p0) cc_final: 0.7412 (p0) REVERT: C 845 HIS cc_start: 0.7848 (t-90) cc_final: 0.7521 (t70) REVERT: C 876 TYR cc_start: 0.8707 (OUTLIER) cc_final: 0.8170 (p90) REVERT: C 935 LYS cc_start: 0.8586 (OUTLIER) cc_final: 0.8069 (mtpp) REVERT: C 1020 ARG cc_start: 0.8099 (mtp-110) cc_final: 0.7836 (pmm-80) REVERT: C 1047 VAL cc_start: 0.8292 (OUTLIER) cc_final: 0.7988 (t) REVERT: C 1139 SER cc_start: 0.8786 (t) cc_final: 0.8575 (m) REVERT: C 1173 HIS cc_start: 0.5669 (OUTLIER) cc_final: 0.5358 (t70) REVERT: C 1191 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7840 (mp0) REVERT: D 212 PHE cc_start: 0.7941 (t80) cc_final: 0.7598 (t80) REVERT: D 859 MET cc_start: 0.8654 (ptm) cc_final: 0.8430 (ptm) REVERT: D 1191 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7744 (mp0) outliers start: 82 outliers final: 43 residues processed: 372 average time/residue: 0.7034 time to fit residues: 306.4203 Evaluate side-chains 363 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 302 time to evaluate : 1.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 831 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1191 GLU Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 358 LYS Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 495 GLU Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1138 LEU Chi-restraints excluded: chain B residue 1201 SER Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 174 MET Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 331 VAL Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 935 LYS Chi-restraints excluded: chain C residue 984 VAL Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 529 LEU Chi-restraints excluded: chain D residue 838 LEU Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Chi-restraints excluded: chain D residue 1191 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 242 optimal weight: 7.9990 chunk 179 optimal weight: 2.9990 chunk 25 optimal weight: 9.9990 chunk 273 optimal weight: 1.9990 chunk 153 optimal weight: 3.9990 chunk 262 optimal weight: 0.9990 chunk 161 optimal weight: 5.9990 chunk 224 optimal weight: 0.9990 chunk 300 optimal weight: 0.3980 chunk 69 optimal weight: 6.9990 chunk 197 optimal weight: 4.9990 overall best weight: 1.4788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN B1136 GLN D1136 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3721 r_free = 0.3721 target = 0.103812 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3262 r_free = 0.3262 target = 0.081126 restraints weight = 63939.464| |-----------------------------------------------------------------------------| r_work (start): 0.3240 rms_B_bonded: 2.53 r_work: 0.3109 rms_B_bonded: 3.09 restraints_weight: 0.5000 r_work (final): 0.3109 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 moved from start: 0.2386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.096 29528 Z= 0.142 Angle : 0.602 13.986 40040 Z= 0.293 Chirality : 0.042 0.257 4552 Planarity : 0.005 0.139 5008 Dihedral : 6.444 132.318 3987 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 6.99 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.66 % Favored : 97.25 % Rotamer: Outliers : 2.25 % Allowed : 22.94 % Favored : 74.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.88 (0.14), residues: 3532 helix: 1.38 (0.13), residues: 1668 sheet: -1.10 (0.26), residues: 360 loop : 0.28 (0.17), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.000 ARG C 555 TYR 0.023 0.001 TYR D 582 PHE 0.059 0.002 PHE B 188 TRP 0.019 0.001 TRP C 243 HIS 0.005 0.001 HIS B 291 Details of bonding type rmsd covalent geometry : bond 0.00347 (29508) covalent geometry : angle 0.59840 (40020) SS BOND : bond 0.00086 ( 4) SS BOND : angle 4.51990 ( 8) hydrogen bonds : bond 0.03495 ( 1362) hydrogen bonds : angle 4.03982 ( 3813) metal coordination : bond 0.00338 ( 16) metal coordination : angle 1.38629 ( 12) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7064 Ramachandran restraints generated. 3532 Oldfield, 0 Emsley, 3532 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 386 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 315 time to evaluate : 1.047 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 132 VAL cc_start: 0.8753 (OUTLIER) cc_final: 0.8442 (p) REVERT: A 139 PRO cc_start: 0.8427 (Cg_endo) cc_final: 0.7995 (Cg_exo) REVERT: A 216 MET cc_start: 0.8313 (mmm) cc_final: 0.7704 (mmt) REVERT: A 242 CYS cc_start: 0.4454 (OUTLIER) cc_final: 0.3833 (t) REVERT: A 252 MET cc_start: 0.6814 (tmt) cc_final: 0.6249 (tmm) REVERT: A 289 ILE cc_start: 0.8742 (OUTLIER) cc_final: 0.8404 (tp) REVERT: A 566 MET cc_start: 0.7735 (OUTLIER) cc_final: 0.6645 (tpt) REVERT: A 799 LYS cc_start: 0.8448 (tmmt) cc_final: 0.8147 (tmmt) REVERT: A 876 TYR cc_start: 0.8819 (OUTLIER) cc_final: 0.8339 (p90) REVERT: A 1139 SER cc_start: 0.8789 (t) cc_final: 0.8568 (p) REVERT: A 1191 GLU cc_start: 0.8099 (OUTLIER) cc_final: 0.7882 (mp0) REVERT: B 128 LEU cc_start: 0.8231 (tp) cc_final: 0.7764 (mp) REVERT: B 129 LEU cc_start: 0.8802 (mt) cc_final: 0.8577 (tp) REVERT: B 495 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.8326 (pm20) REVERT: B 566 MET cc_start: 0.7912 (OUTLIER) cc_final: 0.6842 (tpt) REVERT: B 839 ASP cc_start: 0.7798 (p0) cc_final: 0.7552 (p0) REVERT: B 876 TYR cc_start: 0.8512 (OUTLIER) cc_final: 0.8254 (p90) REVERT: B 935 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8362 (mtpp) REVERT: B 1175 ASN cc_start: 0.8317 (m-40) cc_final: 0.8051 (t0) REVERT: C 174 MET cc_start: 0.6702 (OUTLIER) cc_final: 0.6323 (tpp) REVERT: C 216 MET cc_start: 0.8188 (mmm) cc_final: 0.7974 (mmm) REVERT: C 289 ILE cc_start: 0.8849 (OUTLIER) cc_final: 0.8533 (tp) REVERT: C 566 MET cc_start: 0.7772 (tpt) cc_final: 0.7277 (tpt) REVERT: C 788 ASN cc_start: 0.7701 (p0) cc_final: 0.7460 (p0) REVERT: C 845 HIS cc_start: 0.7862 (t-90) cc_final: 0.7531 (t70) REVERT: C 876 TYR cc_start: 0.8735 (OUTLIER) cc_final: 0.8170 (p90) REVERT: C 927 MET cc_start: 0.8735 (OUTLIER) cc_final: 0.7380 (mpp) REVERT: C 935 LYS cc_start: 0.8560 (OUTLIER) cc_final: 0.8036 (mtpp) REVERT: C 1047 VAL cc_start: 0.8307 (OUTLIER) cc_final: 0.7997 (t) REVERT: C 1139 SER cc_start: 0.8798 (t) cc_final: 0.8589 (m) REVERT: C 1173 HIS cc_start: 0.5678 (OUTLIER) cc_final: 0.5351 (t70) REVERT: C 1191 GLU cc_start: 0.8211 (OUTLIER) cc_final: 0.7867 (mp0) REVERT: D 124 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7847 (pt) REVERT: D 136 LEU cc_start: 0.8411 (mm) cc_final: 0.8064 (tt) REVERT: D 212 PHE cc_start: 0.7925 (t80) cc_final: 0.7581 (t80) REVERT: D 555 ARG cc_start: 0.7941 (ttp-110) cc_final: 0.7671 (ttp-110) REVERT: D 1191 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7729 (mp0) outliers start: 71 outliers final: 43 residues processed: 361 average time/residue: 0.6276 time to fit residues: 266.4704 Evaluate side-chains 370 residues out of total 3236 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 307 time to evaluate : 0.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 134 VAL Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 213 VAL Chi-restraints excluded: chain A residue 242 CYS Chi-restraints excluded: chain A residue 253 ILE Chi-restraints excluded: chain A residue 279 LEU Chi-restraints excluded: chain A residue 280 CYS Chi-restraints excluded: chain A residue 289 ILE Chi-restraints excluded: chain A residue 320 VAL Chi-restraints excluded: chain A residue 557 SER Chi-restraints excluded: chain A residue 566 MET Chi-restraints excluded: chain A residue 831 LEU Chi-restraints excluded: chain A residue 876 TYR Chi-restraints excluded: chain A residue 927 MET Chi-restraints excluded: chain A residue 1047 VAL Chi-restraints excluded: chain A residue 1191 GLU Chi-restraints excluded: chain A residue 1201 SER Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 216 MET Chi-restraints excluded: chain B residue 276 CYS Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 358 LYS Chi-restraints excluded: chain B residue 473 LEU Chi-restraints excluded: chain B residue 495 GLU Chi-restraints excluded: chain B residue 552 MET Chi-restraints excluded: chain B residue 555 ARG Chi-restraints excluded: chain B residue 566 MET Chi-restraints excluded: chain B residue 602 ASP Chi-restraints excluded: chain B residue 876 TYR Chi-restraints excluded: chain B residue 935 LYS Chi-restraints excluded: chain B residue 984 VAL Chi-restraints excluded: chain B residue 1201 SER Chi-restraints excluded: chain C residue 131 ILE Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 174 MET Chi-restraints excluded: chain C residue 289 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 331 VAL Chi-restraints excluded: chain C residue 465 THR Chi-restraints excluded: chain C residue 500 VAL Chi-restraints excluded: chain C residue 876 TYR Chi-restraints excluded: chain C residue 927 MET Chi-restraints excluded: chain C residue 935 LYS Chi-restraints excluded: chain C residue 984 VAL Chi-restraints excluded: chain C residue 1010 MET Chi-restraints excluded: chain C residue 1047 VAL Chi-restraints excluded: chain C residue 1173 HIS Chi-restraints excluded: chain C residue 1191 GLU Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 420 LEU Chi-restraints excluded: chain D residue 529 LEU Chi-restraints excluded: chain D residue 838 LEU Chi-restraints excluded: chain D residue 1014 GLU Chi-restraints excluded: chain D residue 1047 VAL Chi-restraints excluded: chain D residue 1191 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 356 random chunks: chunk 56 optimal weight: 0.9990 chunk 232 optimal weight: 4.9990 chunk 174 optimal weight: 0.8980 chunk 264 optimal weight: 6.9990 chunk 184 optimal weight: 20.0000 chunk 3 optimal weight: 20.0000 chunk 273 optimal weight: 3.9990 chunk 136 optimal weight: 4.9990 chunk 114 optimal weight: 5.9990 chunk 293 optimal weight: 2.9990 chunk 179 optimal weight: 1.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1136 GLN A1159 HIS B1136 GLN D1136 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.097052 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.075010 restraints weight = 65298.220| |-----------------------------------------------------------------------------| r_work (start): 0.3229 rms_B_bonded: 2.64 r_work: 0.3089 rms_B_bonded: 3.16 restraints_weight: 0.5000 r_work (final): 0.3089 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.2370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.097 29528 Z= 0.177 Angle : 0.612 12.659 40040 Z= 0.300 Chirality : 0.043 0.255 4552 Planarity : 0.005 0.140 5008 Dihedral : 6.437 133.163 3987 Min Nonbonded Distance : 2.453 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.80 % Favored : 97.11 % Rotamer: Outliers : 2.63 % Allowed : 22.78 % Favored : 74.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.84 (0.14), residues: 3532 helix: 1.35 (0.13), residues: 1668 sheet: -1.10 (0.26), residues: 360 loop : 0.25 (0.17), residues: 1504 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG C 555 TYR 0.023 0.002 TYR D 582 PHE 0.029 0.001 PHE D 235 TRP 0.021 0.001 TRP C 243 HIS 0.007 0.001 HIS A1159 Details of bonding type rmsd covalent geometry : bond 0.00434 (29508) covalent geometry : angle 0.60910 (40020) SS BOND : bond 0.00223 ( 4) SS BOND : angle 4.25619 ( 8) hydrogen bonds : bond 0.03593 ( 1362) hydrogen bonds : angle 4.08333 ( 3813) metal coordination : bond 0.00392 ( 16) metal coordination : angle 1.43252 ( 12) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9167.03 seconds wall clock time: 157 minutes 20.08 seconds (9440.08 seconds total)