Starting phenix.real_space_refine on Fri Sep 27 19:04:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e93_27954/09_2024/8e93_27954.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e93_27954/09_2024/8e93_27954.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.71 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e93_27954/09_2024/8e93_27954.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e93_27954/09_2024/8e93_27954.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e93_27954/09_2024/8e93_27954.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e93_27954/09_2024/8e93_27954.cif" } resolution = 3.71 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.006 sd= 0.571 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: 4 Type Number sf(0) Gaussians S 79 5.16 5 C 10670 2.51 5 N 2814 2.21 5 O 3101 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 8 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 16664 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 5620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 800, 5620 Classifications: {'peptide': 800} Incomplete info: {'truncation_to_alanine': 173} Link IDs: {'PTRANS': 34, 'TRANS': 765} Chain breaks: 1 Unresolved non-hydrogen bonds: 719 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 608 Unresolved non-hydrogen chiralities: 17 Planarities with less than four sites: {'GLN:plan1': 10, 'ASP:plan': 17, 'TYR:plan': 3, 'ASN:plan1': 12, 'TRP:plan': 2, 'HIS:plan': 4, 'PHE:plan': 7, 'GLU:plan': 39, 'ARG:plan': 20} Unresolved non-hydrogen planarities: 484 Chain: "B" Number of atoms: 5208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 717, 5208 Classifications: {'peptide': 717} Incomplete info: {'truncation_to_alanine': 91} Link IDs: {'PTRANS': 39, 'TRANS': 677} Chain breaks: 2 Unresolved non-hydrogen bonds: 391 Unresolved non-hydrogen angles: 491 Unresolved non-hydrogen dihedrals: 330 Unresolved non-hydrogen chiralities: 19 Planarities with less than four sites: {'GLN:plan1': 9, 'ASP:plan': 8, 'TYR:plan': 3, 'ASN:plan1': 2, 'TRP:plan': 2, 'HIS:plan': 4, 'PHE:plan': 4, 'GLU:plan': 15, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 269 Chain: "C" Number of atoms: 2875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 388, 2875 Classifications: {'peptide': 388} Incomplete info: {'truncation_to_alanine': 52} Link IDs: {'PTRANS': 16, 'TRANS': 371} Chain breaks: 1 Unresolved non-hydrogen bonds: 224 Unresolved non-hydrogen angles: 275 Unresolved non-hydrogen dihedrals: 189 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 5, 'ASP:plan': 5, 'PHE:plan': 4, 'GLU:plan': 10, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 165 Chain: "D" Number of atoms: 2715 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 2715 Classifications: {'peptide': 415} Incomplete info: {'truncation_to_alanine': 125} Link IDs: {'PTRANS': 14, 'TRANS': 400} Chain breaks: 2 Unresolved non-hydrogen bonds: 581 Unresolved non-hydrogen angles: 713 Unresolved non-hydrogen dihedrals: 518 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 10, 'HIS:plan': 4, 'TYR:plan': 9, 'ASN:plan1': 4, 'TRP:plan': 2, 'ASP:plan': 7, 'PHE:plan': 10, 'GLU:plan': 16, 'ARG:plan': 17} Unresolved non-hydrogen planarities: 383 Chain: "E" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 10.27, per 1000 atoms: 0.62 Number of scatterers: 16664 At special positions: 0 Unit cell: (135.248, 142.952, 186.608, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 79 16.00 O 3101 8.00 N 2814 7.00 C 10670 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=13, symmetry=0 Simple disulfide: pdb=" SG CYS A 79 " - pdb=" SG CYS A 308 " distance=2.03 Simple disulfide: pdb=" SG CYS A 420 " - pdb=" SG CYS A 454 " distance=2.04 Simple disulfide: pdb=" SG CYS A 436 " - pdb=" SG CYS A 455 " distance=2.03 Simple disulfide: pdb=" SG CYS A 744 " - pdb=" SG CYS A 798 " distance=2.03 Simple disulfide: pdb=" SG CYS B 82 " - pdb=" SG CYS B 317 " distance=2.04 Simple disulfide: pdb=" SG CYS B 426 " - pdb=" SG CYS B 453 " distance=2.04 Simple disulfide: pdb=" SG CYS B 433 " - pdb=" SG CYS B 454 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 798 " distance=2.03 Simple disulfide: pdb=" SG CYS C 420 " - pdb=" SG CYS C 454 " distance=2.03 Simple disulfide: pdb=" SG CYS C 436 " - pdb=" SG CYS C 455 " distance=2.03 Simple disulfide: pdb=" SG CYS C 744 " - pdb=" SG CYS C 798 " distance=2.04 Simple disulfide: pdb=" SG CYS D 426 " - pdb=" SG CYS D 453 " distance=2.03 Simple disulfide: pdb=" SG CYS D 433 " - pdb=" SG CYS D 454 " distance=2.03 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=3, symmetry=0 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " NAG-ASN " NAG A 901 " - " ASN A 203 " " NAG A 902 " - " ASN A 350 " " NAG A 904 " - " ASN A 239 " " NAG A 905 " - " ASN A 276 " " NAG B 901 " - " ASN B 685 " " NAG C 901 " - " ASN C 471 " " NAG E 1 " - " ASN A 61 " " NAG F 1 " - " ASN A 471 " " NAG G 1 " - " ASN B 337 " " NAG H 1 " - " ASN C 771 " Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 4.72 Conformation dependent library (CDL) restraints added in 2.3 seconds 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4318 Finding SS restraints... Secondary structure from input PDB file: 80 helices and 29 sheets defined 42.6% alpha, 10.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.02 Creating SS restraints... Processing helix chain 'A' and resid 35 through 54 removed outlier: 3.833A pdb=" N HIS A 53 " --> pdb=" O ALA A 49 " (cutoff:3.500A) Processing helix chain 'A' and resid 70 through 84 removed outlier: 3.678A pdb=" N CYS A 79 " --> pdb=" O ALA A 75 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N SER A 84 " --> pdb=" O GLU A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 113 removed outlier: 3.885A pdb=" N SER A 108 " --> pdb=" O PRO A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 130 Processing helix chain 'A' and resid 143 through 146 Processing helix chain 'A' and resid 147 through 159 removed outlier: 3.821A pdb=" N TRP A 151 " --> pdb=" O GLN A 147 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 186 removed outlier: 4.581A pdb=" N ALA A 176 " --> pdb=" O GLU A 172 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLN A 177 " --> pdb=" O GLY A 173 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU A 186 " --> pdb=" O THR A 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 204 through 209 Processing helix chain 'A' and resid 210 through 212 No H-bonds generated for 'chain 'A' and resid 210 through 212' Processing helix chain 'A' and resid 224 through 236 removed outlier: 3.799A pdb=" N ALA A 229 " --> pdb=" O GLU A 225 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N THR A 230 " --> pdb=" O ASP A 226 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ALA A 236 " --> pdb=" O TYR A 232 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 254 removed outlier: 3.581A pdb=" N ILE A 254 " --> pdb=" O GLU A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 278 through 297 removed outlier: 3.750A pdb=" N SER A 282 " --> pdb=" O SER A 278 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 327 removed outlier: 4.372A pdb=" N SER A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) Processing helix chain 'A' and resid 458 through 471 Processing helix chain 'A' and resid 491 through 494 removed outlier: 4.370A pdb=" N ASN A 494 " --> pdb=" O ASN A 491 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 491 through 494' Processing helix chain 'A' and resid 502 through 507 removed outlier: 3.919A pdb=" N LEU A 506 " --> pdb=" O MET A 502 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 525 Processing helix chain 'A' and resid 564 through 582 removed outlier: 4.206A pdb=" N HIS A 571 " --> pdb=" O GLY A 567 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N VAL A 573 " --> pdb=" O SER A 569 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR A 578 " --> pdb=" O ALA A 574 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU A 580 " --> pdb=" O MET A 576 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ARG A 582 " --> pdb=" O TYR A 578 " (cutoff:3.500A) Processing helix chain 'A' and resid 603 through 614 Processing helix chain 'A' and resid 629 through 657 removed outlier: 3.581A pdb=" N GLY A 633 " --> pdb=" O ALA A 629 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLY A 638 " --> pdb=" O MET A 634 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL A 644 " --> pdb=" O ALA A 640 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ALA A 645 " --> pdb=" O MET A 641 " (cutoff:3.500A) Processing helix chain 'A' and resid 669 through 674 Processing helix chain 'A' and resid 687 through 696 removed outlier: 3.534A pdb=" N ILE A 691 " --> pdb=" O SER A 687 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ARG A 694 " --> pdb=" O ASP A 690 " (cutoff:3.500A) Processing helix chain 'A' and resid 700 through 707 Processing helix chain 'A' and resid 713 through 723 Processing helix chain 'A' and resid 733 through 744 removed outlier: 3.601A pdb=" N PHE A 738 " --> pdb=" O ALA A 734 " (cutoff:3.500A) Processing helix chain 'A' and resid 766 through 769 Processing helix chain 'A' and resid 770 through 783 removed outlier: 3.627A pdb=" N LEU A 777 " --> pdb=" O SER A 773 " (cutoff:3.500A) Processing helix chain 'A' and resid 783 through 793 removed outlier: 3.690A pdb=" N ASP A 789 " --> pdb=" O MET A 785 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LYS A 790 " --> pdb=" O GLU A 786 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N THR A 791 " --> pdb=" O ASP A 787 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N TRP A 792 " --> pdb=" O LEU A 788 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 841 removed outlier: 3.941A pdb=" N VAL A 820 " --> pdb=" O VAL A 816 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N ALA A 836 " --> pdb=" O PHE A 832 " (cutoff:3.500A) Processing helix chain 'B' and resid 42 through 49 Processing helix chain 'B' and resid 73 through 86 removed outlier: 4.085A pdb=" N CYS B 82 " --> pdb=" O LEU B 78 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLY B 83 " --> pdb=" O THR B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 103 through 116 removed outlier: 4.105A pdb=" N ILE B 107 " --> pdb=" O ALA B 103 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N LEU B 108 " --> pdb=" O VAL B 104 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ASP B 109 " --> pdb=" O ALA B 105 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLN B 114 " --> pdb=" O PHE B 110 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N HIS B 116 " --> pdb=" O SER B 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 124 through 128 removed outlier: 4.272A pdb=" N VAL B 128 " --> pdb=" O GLY B 125 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 160 removed outlier: 3.571A pdb=" N TYR B 160 " --> pdb=" O VAL B 156 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 186 removed outlier: 3.546A pdb=" N VAL B 182 " --> pdb=" O PHE B 178 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ARG B 183 " --> pdb=" O LEU B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 208 through 218 Processing helix chain 'B' and resid 229 through 243 removed outlier: 3.669A pdb=" N VAL B 235 " --> pdb=" O GLU B 231 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN B 242 " --> pdb=" O ALA B 238 " (cutoff:3.500A) Processing helix chain 'B' and resid 278 through 282 removed outlier: 4.428A pdb=" N ARG B 282 " --> pdb=" O GLU B 279 " (cutoff:3.500A) Processing helix chain 'B' and resid 284 through 307 removed outlier: 3.543A pdb=" N ARG B 290 " --> pdb=" O ARG B 286 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU B 296 " --> pdb=" O GLY B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 327 through 335 removed outlier: 3.865A pdb=" N ARG B 333 " --> pdb=" O GLU B 329 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N HIS B 334 " --> pdb=" O ALA B 330 " (cutoff:3.500A) Processing helix chain 'B' and resid 456 through 470 Processing helix chain 'B' and resid 492 through 500 Processing helix chain 'B' and resid 513 through 520 removed outlier: 3.533A pdb=" N SER B 517 " --> pdb=" O ASN B 513 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLU B 518 " --> pdb=" O GLU B 514 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE B 519 " --> pdb=" O GLU B 515 " (cutoff:3.500A) Processing helix chain 'B' and resid 624 through 652 removed outlier: 3.818A pdb=" N MET B 628 " --> pdb=" O THR B 624 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N VAL B 629 " --> pdb=" O SER B 625 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE B 638 " --> pdb=" O PHE B 634 " (cutoff:3.500A) Processing helix chain 'B' and resid 665 through 670 Processing helix chain 'B' and resid 687 through 696 removed outlier: 3.645A pdb=" N ASN B 695 " --> pdb=" O ASN B 691 " (cutoff:3.500A) Processing helix chain 'B' and resid 696 through 702 removed outlier: 3.503A pdb=" N HIS B 702 " --> pdb=" O ASP B 698 " (cutoff:3.500A) Processing helix chain 'B' and resid 710 through 720 Processing helix chain 'B' and resid 730 through 737 removed outlier: 3.517A pdb=" N TYR B 735 " --> pdb=" O ALA B 731 " (cutoff:3.500A) Processing helix chain 'B' and resid 769 through 782 removed outlier: 3.599A pdb=" N ILE B 773 " --> pdb=" O TRP B 769 " (cutoff:3.500A) Processing helix chain 'B' and resid 784 through 794 removed outlier: 3.751A pdb=" N LYS B 788 " --> pdb=" O GLY B 784 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU B 789 " --> pdb=" O GLU B 785 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N VAL B 792 " --> pdb=" O LYS B 788 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TRP B 793 " --> pdb=" O LEU B 789 " (cutoff:3.500A) Processing helix chain 'B' and resid 814 through 840 removed outlier: 3.659A pdb=" N LEU B 828 " --> pdb=" O VAL B 824 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N ALA B 829 " --> pdb=" O ALA B 825 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LEU B 830 " --> pdb=" O MET B 826 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ALA B 834 " --> pdb=" O LEU B 830 " (cutoff:3.500A) Processing helix chain 'C' and resid 458 through 471 Processing helix chain 'C' and resid 499 through 507 removed outlier: 3.691A pdb=" N LEU C 505 " --> pdb=" O MET C 501 " (cutoff:3.500A) Processing helix chain 'C' and resid 520 through 525 Processing helix chain 'C' and resid 549 through 554 removed outlier: 3.695A pdb=" N SER C 553 " --> pdb=" O SER C 549 " (cutoff:3.500A) Processing helix chain 'C' and resid 561 through 582 removed outlier: 3.707A pdb=" N GLY C 567 " --> pdb=" O TRP C 563 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N HIS C 571 " --> pdb=" O GLY C 567 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL C 572 " --> pdb=" O LEU C 568 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N VAL C 573 " --> pdb=" O SER C 569 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ALA C 574 " --> pdb=" O VAL C 570 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N TYR C 578 " --> pdb=" O ALA C 574 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LEU C 579 " --> pdb=" O VAL C 575 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU C 580 " --> pdb=" O MET C 576 " (cutoff:3.500A) Processing helix chain 'C' and resid 603 through 614 removed outlier: 3.756A pdb=" N TRP C 608 " --> pdb=" O SER C 604 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER C 610 " --> pdb=" O ALA C 606 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N TRP C 611 " --> pdb=" O MET C 607 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLY C 612 " --> pdb=" O TRP C 608 " (cutoff:3.500A) Processing helix chain 'C' and resid 626 through 658 removed outlier: 3.661A pdb=" N LEU C 632 " --> pdb=" O SER C 628 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL C 656 " --> pdb=" O ALA C 652 " (cutoff:3.500A) Processing helix chain 'C' and resid 687 through 696 removed outlier: 3.567A pdb=" N ARG C 694 " --> pdb=" O ASP C 690 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLN C 696 " --> pdb=" O TYR C 692 " (cutoff:3.500A) Processing helix chain 'C' and resid 699 through 707 removed outlier: 3.927A pdb=" N HIS C 705 " --> pdb=" O THR C 701 " (cutoff:3.500A) Processing helix chain 'C' and resid 708 through 710 No H-bonds generated for 'chain 'C' and resid 708 through 710' Processing helix chain 'C' and resid 713 through 722 removed outlier: 3.506A pdb=" N ARG C 722 " --> pdb=" O ILE C 718 " (cutoff:3.500A) Processing helix chain 'C' and resid 733 through 744 removed outlier: 3.669A pdb=" N PHE C 738 " --> pdb=" O ALA C 734 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N CYS C 744 " --> pdb=" O ALA C 740 " (cutoff:3.500A) Processing helix chain 'C' and resid 768 through 782 removed outlier: 3.587A pdb=" N SER C 773 " --> pdb=" O LYS C 769 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU C 774 " --> pdb=" O GLN C 770 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU C 777 " --> pdb=" O SER C 773 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLU C 781 " --> pdb=" O LEU C 777 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASN C 782 " --> pdb=" O LYS C 778 " (cutoff:3.500A) Processing helix chain 'C' and resid 783 through 793 removed outlier: 3.755A pdb=" N TRP C 792 " --> pdb=" O LEU C 788 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N VAL C 793 " --> pdb=" O ASP C 789 " (cutoff:3.500A) Processing helix chain 'D' and resid 457 through 470 removed outlier: 4.156A pdb=" N ARG D 467 " --> pdb=" O LYS D 463 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL D 468 " --> pdb=" O LYS D 464 " (cutoff:3.500A) Processing helix chain 'D' and resid 493 through 500 removed outlier: 3.662A pdb=" N GLU D 497 " --> pdb=" O GLY D 493 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N VAL D 498 " --> pdb=" O MET D 494 " (cutoff:3.500A) Processing helix chain 'D' and resid 513 through 518 removed outlier: 4.121A pdb=" N GLU D 518 " --> pdb=" O GLU D 514 " (cutoff:3.500A) Processing helix chain 'D' and resid 552 through 576 removed outlier: 3.545A pdb=" N TRP D 556 " --> pdb=" O SER D 552 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N VAL D 566 " --> pdb=" O MET D 562 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N VAL D 567 " --> pdb=" O CYS D 563 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N VAL D 571 " --> pdb=" O VAL D 567 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR D 576 " --> pdb=" O PHE D 572 " (cutoff:3.500A) Processing helix chain 'D' and resid 598 through 611 removed outlier: 3.928A pdb=" N VAL D 603 " --> pdb=" O ILE D 599 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N TRP D 604 " --> pdb=" O GLY D 600 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL D 610 " --> pdb=" O LEU D 606 " (cutoff:3.500A) Processing helix chain 'D' and resid 626 through 654 removed outlier: 3.871A pdb=" N VAL D 631 " --> pdb=" O ILE D 627 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE D 639 " --> pdb=" O PHE D 635 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N SER D 642 " --> pdb=" O ILE D 638 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR D 644 " --> pdb=" O LEU D 640 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N ILE D 652 " --> pdb=" O ALA D 648 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN D 653 " --> pdb=" O ALA D 649 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N GLU D 654 " --> pdb=" O PHE D 650 " (cutoff:3.500A) Processing helix chain 'D' and resid 686 through 692 removed outlier: 4.079A pdb=" N ARG D 690 " --> pdb=" O GLY D 686 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N ASN D 691 " --> pdb=" O SER D 687 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE D 692 " --> pdb=" O THR D 688 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 686 through 692' Processing helix chain 'D' and resid 696 through 701 removed outlier: 4.435A pdb=" N HIS D 700 " --> pdb=" O TYR D 696 " (cutoff:3.500A) Processing helix chain 'D' and resid 702 through 706 removed outlier: 4.130A pdb=" N LYS D 705 " --> pdb=" O HIS D 702 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N PHE D 706 " --> pdb=" O MET D 703 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 702 through 706' Processing helix chain 'D' and resid 711 through 721 removed outlier: 4.368A pdb=" N SER D 717 " --> pdb=" O ASP D 713 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N LEU D 718 " --> pdb=" O ALA D 714 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS D 719 " --> pdb=" O LEU D 715 " (cutoff:3.500A) Processing helix chain 'D' and resid 730 through 740 removed outlier: 4.247A pdb=" N TYR D 735 " --> pdb=" O ALA D 731 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N MET D 736 " --> pdb=" O VAL D 732 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP D 740 " --> pdb=" O MET D 736 " (cutoff:3.500A) Processing helix chain 'D' and resid 769 through 783 removed outlier: 3.630A pdb=" N ALA D 776 " --> pdb=" O ALA D 772 " (cutoff:3.500A) Processing helix chain 'D' and resid 784 through 792 removed outlier: 4.345A pdb=" N LYS D 788 " --> pdb=" O GLY D 784 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL D 792 " --> pdb=" O LYS D 788 " (cutoff:3.500A) Processing helix chain 'D' and resid 811 through 838 removed outlier: 4.253A pdb=" N MET D 821 " --> pdb=" O GLY D 817 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N VAL D 824 " --> pdb=" O TYR D 820 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N ALA D 825 " --> pdb=" O MET D 821 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N MET D 826 " --> pdb=" O LEU D 822 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA D 834 " --> pdb=" O LEU D 830 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N TRP D 835 " --> pdb=" O LEU D 831 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU D 836 " --> pdb=" O VAL D 832 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N HIS D 837 " --> pdb=" O PHE D 833 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU D 838 " --> pdb=" O ALA D 834 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 26 through 27 Processing sheet with id=AA2, first strand: chain 'A' and resid 31 through 33 Processing sheet with id=AA3, first strand: chain 'A' and resid 90 through 92 removed outlier: 6.063A pdb=" N ILE A 90 " --> pdb=" O LEU A 119 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 192 through 196 removed outlier: 5.327A pdb=" N LYS A 193 " --> pdb=" O ILE A 163 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU A 165 " --> pdb=" O LYS A 193 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 269 through 271 removed outlier: 3.800A pdb=" N HIS A 371 " --> pdb=" O ASN A 368 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 356 through 357 Processing sheet with id=AA7, first strand: chain 'A' and resid 473 through 478 removed outlier: 7.303A pdb=" N LEU A 398 " --> pdb=" O GLU A 475 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N HIS A 477 " --> pdb=" O LEU A 398 " (cutoff:3.500A) removed outlier: 6.195A pdb=" N ILE A 400 " --> pdb=" O HIS A 477 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL A 401 " --> pdb=" O MET A 512 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 409 through 412 removed outlier: 3.578A pdb=" N TYR A 456 " --> pdb=" O TYR A 410 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS A 412 " --> pdb=" O CYS A 454 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL A 434 " --> pdb=" O CYS A 455 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 486 through 489 removed outlier: 3.734A pdb=" N GLU A 497 " --> pdb=" O GLU A 488 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 535 through 536 Processing sheet with id=AB2, first strand: chain 'A' and resid 681 through 682 removed outlier: 3.521A pdb=" N ALA A 682 " --> pdb=" O ALA A 728 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ILE A 730 " --> pdb=" O ALA A 682 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N PHE A 729 " --> pdb=" O LEU A 541 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N TRP A 731 " --> pdb=" O THR A 539 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 64 through 68 removed outlier: 6.775A pdb=" N VAL B 32 " --> pdb=" O LEU B 65 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N VAL B 67 " --> pdb=" O VAL B 32 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL B 34 " --> pdb=" O VAL B 67 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 194 through 200 removed outlier: 7.440A pdb=" N PHE B 165 " --> pdb=" O ASP B 197 " (cutoff:3.500A) removed outlier: 8.996A pdb=" N VAL B 199 " --> pdb=" O PHE B 165 " (cutoff:3.500A) removed outlier: 6.540A pdb=" N VAL B 167 " --> pdb=" O VAL B 199 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ALA B 164 " --> pdb=" O VAL B 223 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N VAL B 225 " --> pdb=" O ALA B 164 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ALA B 166 " --> pdb=" O VAL B 225 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N TYR B 227 " --> pdb=" O ALA B 166 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N ILE B 168 " --> pdb=" O TYR B 227 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 274 through 277 removed outlier: 6.666A pdb=" N VAL B 360 " --> pdb=" O VAL B 372 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 339 through 340 Processing sheet with id=AB7, first strand: chain 'B' and resid 405 through 407 removed outlier: 3.531A pdb=" N THR B 407 " --> pdb=" O TYR B 476 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N ARG B 434 " --> pdb=" O LEU B 477 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 415 through 417 Processing sheet with id=AB9, first strand: chain 'B' and resid 486 through 487 Processing sheet with id=AC1, first strand: chain 'B' and resid 505 through 506 Processing sheet with id=AC2, first strand: chain 'B' and resid 726 through 729 removed outlier: 3.512A pdb=" N TYR B 728 " --> pdb=" O SER B 532 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL B 746 " --> pdb=" O VAL B 535 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 726 through 729 removed outlier: 3.512A pdb=" N TYR B 728 " --> pdb=" O SER B 532 " (cutoff:3.500A) removed outlier: 4.684A pdb=" N ILE B 531 " --> pdb=" O ALA B 755 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N ALA B 755 " --> pdb=" O ILE B 531 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 476 through 478 removed outlier: 5.739A pdb=" N ILE C 400 " --> pdb=" O HIS C 477 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 409 through 412 removed outlier: 3.550A pdb=" N TYR C 456 " --> pdb=" O TYR C 410 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 487 through 489 removed outlier: 3.675A pdb=" N GLU C 488 " --> pdb=" O GLU C 497 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 681 through 682 removed outlier: 6.289A pdb=" N ALA C 682 " --> pdb=" O ILE C 730 " (cutoff:3.500A) removed outlier: 8.592A pdb=" N ASP C 732 " --> pdb=" O ALA C 682 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N TRP C 731 " --> pdb=" O THR C 539 " (cutoff:3.500A) removed outlier: 4.683A pdb=" N ILE C 540 " --> pdb=" O THR C 749 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N VAL C 747 " --> pdb=" O VAL C 542 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 681 through 682 removed outlier: 6.289A pdb=" N ALA C 682 " --> pdb=" O ILE C 730 " (cutoff:3.500A) removed outlier: 8.592A pdb=" N ASP C 732 " --> pdb=" O ALA C 682 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N TRP C 731 " --> pdb=" O THR C 539 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 473 through 477 removed outlier: 6.396A pdb=" N LEU D 403 " --> pdb=" O ASP D 474 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N TYR D 476 " --> pdb=" O LEU D 403 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N VAL D 405 " --> pdb=" O TYR D 476 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N MET D 505 " --> pdb=" O THR D 404 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 414 through 417 removed outlier: 3.523A pdb=" N LEU D 452 " --> pdb=" O CYS D 433 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 725 through 729 removed outlier: 5.100A pdb=" N ILE D 531 " --> pdb=" O ALA D 755 " (cutoff:3.500A) removed outlier: 6.397A pdb=" N ALA D 755 " --> pdb=" O ILE D 531 " (cutoff:3.500A) 643 hydrogen bonds defined for protein. 1842 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: 5.19 Time building geometry restraints manager: 5.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 2678 1.30 - 1.43: 4527 1.43 - 1.57: 9697 1.57 - 1.70: 2 1.70 - 1.83: 124 Bond restraints: 17028 Sorted by residual: bond pdb=" C THR B 404 " pdb=" N VAL B 405 " ideal model delta sigma weight residual 1.330 1.549 -0.218 1.26e-02 6.30e+03 3.00e+02 bond pdb=" C PRO B 388 " pdb=" O PRO B 388 " ideal model delta sigma weight residual 1.233 1.167 0.065 1.16e-02 7.43e+03 3.18e+01 bond pdb=" C1 NAG F 2 " pdb=" O5 NAG F 2 " ideal model delta sigma weight residual 1.406 1.517 -0.111 2.00e-02 2.50e+03 3.09e+01 bond pdb=" C LEU B 403 " pdb=" O LEU B 403 " ideal model delta sigma weight residual 1.235 1.168 0.067 1.22e-02 6.72e+03 2.98e+01 bond pdb=" C PRO B 396 " pdb=" O PRO B 396 " ideal model delta sigma weight residual 1.233 1.171 0.062 1.24e-02 6.50e+03 2.50e+01 ... (remaining 17023 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.98: 23014 2.98 - 5.97: 275 5.97 - 8.95: 43 8.95 - 11.94: 7 11.94 - 14.92: 2 Bond angle restraints: 23341 Sorted by residual: angle pdb=" CA PRO C 547 " pdb=" N PRO C 547 " pdb=" CD PRO C 547 " ideal model delta sigma weight residual 112.00 97.08 14.92 1.40e+00 5.10e-01 1.14e+02 angle pdb=" C THR B 404 " pdb=" N VAL B 405 " pdb=" CA VAL B 405 " ideal model delta sigma weight residual 123.19 133.13 -9.94 1.24e+00 6.50e-01 6.42e+01 angle pdb=" C PRO B 396 " pdb=" CA PRO B 396 " pdb=" CB PRO B 396 " ideal model delta sigma weight residual 111.56 102.85 8.71 1.27e+00 6.20e-01 4.71e+01 angle pdb=" N VAL C 793 " pdb=" CA VAL C 793 " pdb=" C VAL C 793 " ideal model delta sigma weight residual 113.71 107.33 6.38 9.50e-01 1.11e+00 4.52e+01 angle pdb=" N PRO B 396 " pdb=" CD PRO B 396 " pdb=" CG PRO B 396 " ideal model delta sigma weight residual 103.20 94.21 8.99 1.50e+00 4.44e-01 3.59e+01 ... (remaining 23336 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.31: 9390 23.31 - 46.63: 677 46.63 - 69.94: 90 69.94 - 93.26: 33 93.26 - 116.57: 12 Dihedral angle restraints: 10202 sinusoidal: 3515 harmonic: 6687 Sorted by residual: dihedral pdb=" CB CYS D 433 " pdb=" SG CYS D 433 " pdb=" SG CYS D 454 " pdb=" CB CYS D 454 " ideal model delta sinusoidal sigma weight residual -86.00 -172.56 86.56 1 1.00e+01 1.00e-02 9.02e+01 dihedral pdb=" CA GLY B 40 " pdb=" C GLY B 40 " pdb=" N PRO B 41 " pdb=" CA PRO B 41 " ideal model delta harmonic sigma weight residual -180.00 -138.77 -41.23 0 5.00e+00 4.00e-02 6.80e+01 dihedral pdb=" CB CYS B 743 " pdb=" SG CYS B 743 " pdb=" SG CYS B 798 " pdb=" CB CYS B 798 " ideal model delta sinusoidal sigma weight residual -86.00 -157.76 71.76 1 1.00e+01 1.00e-02 6.60e+01 ... (remaining 10199 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.114: 2803 0.114 - 0.228: 61 0.228 - 0.342: 6 0.342 - 0.456: 4 0.456 - 0.569: 1 Chirality restraints: 2875 Sorted by residual: chirality pdb=" C1 NAG A 904 " pdb=" ND2 ASN A 239 " pdb=" C2 NAG A 904 " pdb=" O5 NAG A 904 " both_signs ideal model delta sigma weight residual False -2.40 -1.83 -0.57 2.00e-01 2.50e+01 8.11e+00 chirality pdb=" C1 NAG G 2 " pdb=" O4 NAG G 1 " pdb=" C2 NAG G 2 " pdb=" O5 NAG G 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.36 -0.04 2.00e-02 2.50e+03 4.37e+00 chirality pdb=" CA GLU C 781 " pdb=" N GLU C 781 " pdb=" C GLU C 781 " pdb=" CB GLU C 781 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.68e+00 ... (remaining 2872 not shown) Planarity restraints: 2961 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP C 669 " -0.112 5.00e-02 4.00e+02 1.67e-01 4.47e+01 pdb=" N PRO C 670 " 0.289 5.00e-02 4.00e+02 pdb=" CA PRO C 670 " -0.093 5.00e-02 4.00e+02 pdb=" CD PRO C 670 " -0.085 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE C 546 " -0.085 5.00e-02 4.00e+02 1.18e-01 2.24e+01 pdb=" N PRO C 547 " 0.204 5.00e-02 4.00e+02 pdb=" CA PRO C 547 " -0.055 5.00e-02 4.00e+02 pdb=" CD PRO C 547 " -0.064 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA SER B 400 " 0.022 2.00e-02 2.50e+03 4.52e-02 2.04e+01 pdb=" C SER B 400 " -0.078 2.00e-02 2.50e+03 pdb=" O SER B 400 " 0.029 2.00e-02 2.50e+03 pdb=" N ARG B 401 " 0.027 2.00e-02 2.50e+03 ... (remaining 2958 not shown) Histogram of nonbonded interaction distances: 2.07 - 2.63: 172 2.63 - 3.20: 15520 3.20 - 3.77: 23322 3.77 - 4.33: 29607 4.33 - 4.90: 48393 Nonbonded interactions: 117014 Sorted by model distance: nonbonded pdb=" O ASN D 612 " pdb=" ND2 ASN D 612 " model vdw 2.066 3.120 nonbonded pdb=" O MET A 125 " pdb=" NH2 ARG A 139 " model vdw 2.121 3.120 nonbonded pdb=" OG1 THR B 529 " pdb=" OD1 ASP B 729 " model vdw 2.125 3.040 nonbonded pdb=" O VAL B 128 " pdb=" NE2 GLN B 141 " model vdw 2.204 3.120 nonbonded pdb=" OE1 GLN B 213 " pdb=" NE2 GLN B 242 " model vdw 2.226 3.120 ... (remaining 117009 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 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.870 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: 0.010 Extract box with map and model: 0.680 Check model and map are aligned: 0.120 Set scattering table: 0.160 Process input model: 38.370 Find NCS groups from input model: 0.290 Set up NCS constraints: 0.060 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: 0.000 Load rotamer database and sin/cos tables:2.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 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 : 0.005 0.218 17028 Z= 0.311 Angle : 0.834 14.924 23341 Z= 0.473 Chirality : 0.050 0.569 2875 Planarity : 0.006 0.167 2951 Dihedral : 16.774 116.569 5845 Min Nonbonded Distance : 2.066 Molprobity Statistics. All-atom Clashscore : 8.37 Ramachandran Plot: Outliers : 0.04 % Allowed : 8.70 % Favored : 91.26 % Rotamer: Outliers : 0.65 % Allowed : 23.97 % Favored : 75.39 % Cbeta Deviations : 0.19 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.88 (0.16), residues: 2300 helix: -1.02 (0.17), residues: 823 sheet: -1.79 (0.34), residues: 221 loop : -2.64 (0.16), residues: 1256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 632 HIS 0.017 0.001 HIS B 334 PHE 0.022 0.001 PHE C 654 TYR 0.058 0.001 TYR B 390 ARG 0.007 0.000 ARG B 389 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 233 time to evaluate : 1.898 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 403 LEU cc_start: 0.9339 (OUTLIER) cc_final: 0.9100 (pp) REVERT: B 642 SER cc_start: 0.8805 (t) cc_final: 0.8370 (p) REVERT: C 739 GLU cc_start: 0.8847 (tp30) cc_final: 0.8062 (tp30) REVERT: D 480 ASN cc_start: 0.8127 (t0) cc_final: 0.7693 (t0) outliers start: 10 outliers final: 6 residues processed: 242 average time/residue: 0.2204 time to fit residues: 89.0968 Evaluate side-chains 227 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 220 time to evaluate : 1.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 436 CYS Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 395 GLN Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain C residue 781 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 194 optimal weight: 7.9990 chunk 174 optimal weight: 1.9990 chunk 96 optimal weight: 1.9990 chunk 59 optimal weight: 8.9990 chunk 117 optimal weight: 0.7980 chunk 93 optimal weight: 0.9980 chunk 180 optimal weight: 7.9990 chunk 69 optimal weight: 4.9990 chunk 109 optimal weight: 30.0000 chunk 134 optimal weight: 6.9990 chunk 208 optimal weight: 9.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 453 GLN B 395 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7944 moved from start: 0.1201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 17028 Z= 0.266 Angle : 0.720 10.769 23341 Z= 0.368 Chirality : 0.047 0.320 2875 Planarity : 0.005 0.109 2951 Dihedral : 10.367 88.818 2818 Min Nonbonded Distance : 2.299 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.04 % Allowed : 9.57 % Favored : 90.39 % Rotamer: Outliers : 4.97 % Allowed : 21.96 % Favored : 73.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.35 (0.17), residues: 2300 helix: -0.18 (0.17), residues: 863 sheet: -1.48 (0.35), residues: 224 loop : -2.72 (0.16), residues: 1213 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 792 HIS 0.015 0.001 HIS B 334 PHE 0.018 0.001 PHE D 650 TYR 0.018 0.001 TYR C 681 ARG 0.004 0.000 ARG B 389 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 312 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 235 time to evaluate : 1.847 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 121 LEU cc_start: 0.8590 (OUTLIER) cc_final: 0.8326 (pp) REVERT: A 125 MET cc_start: 0.8729 (mmm) cc_final: 0.7547 (mmm) REVERT: A 545 GLU cc_start: 0.7461 (pm20) cc_final: 0.7230 (pm20) REVERT: B 147 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7798 (tm-30) REVERT: B 153 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8829 (mp) REVERT: B 403 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8878 (pp) REVERT: B 642 SER cc_start: 0.8981 (t) cc_final: 0.8664 (p) REVERT: C 501 MET cc_start: 0.8445 (ttp) cc_final: 0.8152 (ttm) REVERT: C 690 ASP cc_start: 0.9269 (t70) cc_final: 0.8958 (t0) REVERT: C 723 ASP cc_start: 0.8409 (m-30) cc_final: 0.8170 (p0) REVERT: C 732 ASP cc_start: 0.8218 (t70) cc_final: 0.7994 (t70) REVERT: C 739 GLU cc_start: 0.8672 (tp30) cc_final: 0.8152 (tp30) REVERT: D 477 LEU cc_start: 0.6112 (OUTLIER) cc_final: 0.5863 (mt) REVERT: D 480 ASN cc_start: 0.8135 (t0) cc_final: 0.7733 (t0) REVERT: D 635 PHE cc_start: 0.7203 (t80) cc_final: 0.6860 (t80) REVERT: D 794 LEU cc_start: 0.8330 (tp) cc_final: 0.8053 (pp) REVERT: D 813 ASP cc_start: 0.8508 (t0) cc_final: 0.8243 (m-30) outliers start: 77 outliers final: 42 residues processed: 290 average time/residue: 0.2171 time to fit residues: 105.6941 Evaluate side-chains 266 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 220 time to evaluate : 1.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 LEU Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 436 CYS Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 VAL Chi-restraints excluded: chain A residue 635 VAL Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 397 VAL Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 520 VAL Chi-restraints excluded: chain B residue 529 THR Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 631 VAL Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 688 THR Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 679 PHE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 741 SER Chi-restraints excluded: chain C residue 781 GLU Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 477 LEU Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 818 VAL Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 116 optimal weight: 0.4980 chunk 64 optimal weight: 2.9990 chunk 173 optimal weight: 6.9990 chunk 142 optimal weight: 5.9990 chunk 57 optimal weight: 0.6980 chunk 209 optimal weight: 0.9990 chunk 226 optimal weight: 30.0000 chunk 186 optimal weight: 0.5980 chunk 207 optimal weight: 1.9990 chunk 71 optimal weight: 3.9990 chunk 167 optimal weight: 0.1980 overall best weight: 0.5982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 536 GLN B 287 GLN ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7874 moved from start: 0.1708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 17028 Z= 0.184 Angle : 0.659 12.552 23341 Z= 0.330 Chirality : 0.045 0.335 2875 Planarity : 0.004 0.074 2951 Dihedral : 8.561 72.512 2815 Min Nonbonded Distance : 2.315 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.96 % Favored : 92.04 % Rotamer: Outliers : 5.10 % Allowed : 22.29 % Favored : 72.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.10 (0.17), residues: 2300 helix: 0.07 (0.17), residues: 884 sheet: -1.53 (0.33), residues: 242 loop : -2.63 (0.17), residues: 1174 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 792 HIS 0.014 0.001 HIS B 334 PHE 0.017 0.001 PHE B 634 TYR 0.017 0.001 TYR B 303 ARG 0.005 0.000 ARG A 124 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 334 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 255 time to evaluate : 1.844 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 487 GLN cc_start: 0.8624 (pp30) cc_final: 0.8395 (tt0) REVERT: A 545 GLU cc_start: 0.7405 (pm20) cc_final: 0.7093 (pm20) REVERT: A 639 PHE cc_start: 0.8496 (t80) cc_final: 0.7963 (t80) REVERT: A 642 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9094 (tp) REVERT: B 147 GLU cc_start: 0.7787 (tm-30) cc_final: 0.7514 (tm-30) REVERT: B 153 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8804 (mp) REVERT: B 317 CYS cc_start: 0.3784 (m) cc_final: 0.3562 (m) REVERT: B 403 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8821 (pp) REVERT: B 642 SER cc_start: 0.8946 (t) cc_final: 0.8690 (p) REVERT: B 658 ASP cc_start: 0.7491 (m-30) cc_final: 0.6210 (p0) REVERT: C 690 ASP cc_start: 0.9123 (t70) cc_final: 0.8917 (t0) REVERT: C 723 ASP cc_start: 0.8391 (m-30) cc_final: 0.8155 (p0) REVERT: C 732 ASP cc_start: 0.8144 (t70) cc_final: 0.7865 (t70) REVERT: C 739 GLU cc_start: 0.8657 (tp30) cc_final: 0.8196 (tp30) REVERT: C 766 SER cc_start: 0.8305 (t) cc_final: 0.7805 (m) REVERT: C 787 ASP cc_start: 0.8431 (p0) cc_final: 0.8101 (p0) REVERT: D 480 ASN cc_start: 0.8020 (t0) cc_final: 0.7572 (t0) REVERT: D 794 LEU cc_start: 0.8279 (tp) cc_final: 0.8051 (pp) outliers start: 79 outliers final: 45 residues processed: 308 average time/residue: 0.2121 time to fit residues: 108.6778 Evaluate side-chains 269 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 221 time to evaluate : 1.877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 635 VAL Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 776 ILE Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 408 LEU Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 736 MET Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 679 PHE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 741 SER Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 609 LEU Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 206 optimal weight: 8.9990 chunk 157 optimal weight: 0.9980 chunk 108 optimal weight: 0.0870 chunk 23 optimal weight: 3.9990 chunk 99 optimal weight: 7.9990 chunk 140 optimal weight: 3.9990 chunk 209 optimal weight: 0.9990 chunk 222 optimal weight: 4.9990 chunk 109 optimal weight: 7.9990 chunk 199 optimal weight: 7.9990 chunk 59 optimal weight: 0.9990 overall best weight: 1.4164 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 672 GLN D 612 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7903 moved from start: 0.1928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 17028 Z= 0.205 Angle : 0.649 11.523 23341 Z= 0.323 Chirality : 0.045 0.349 2875 Planarity : 0.004 0.065 2951 Dihedral : 7.891 57.991 2810 Min Nonbonded Distance : 2.306 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.96 % Favored : 91.04 % Rotamer: Outliers : 5.81 % Allowed : 22.03 % Favored : 72.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.97 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.94 (0.17), residues: 2300 helix: 0.26 (0.17), residues: 889 sheet: -1.42 (0.33), residues: 241 loop : -2.59 (0.17), residues: 1170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP D 632 HIS 0.013 0.001 HIS B 334 PHE 0.018 0.001 PHE B 634 TYR 0.019 0.001 TYR B 476 ARG 0.006 0.000 ARG B 333 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 321 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 231 time to evaluate : 1.769 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 180 LEU cc_start: 0.8520 (OUTLIER) cc_final: 0.8196 (tt) REVERT: A 545 GLU cc_start: 0.7457 (pm20) cc_final: 0.7063 (pm20) REVERT: A 639 PHE cc_start: 0.8524 (t80) cc_final: 0.8010 (t80) REVERT: A 642 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9065 (tp) REVERT: B 147 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7598 (tm-30) REVERT: B 153 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8840 (mp) REVERT: B 389 ARG cc_start: 0.8731 (OUTLIER) cc_final: 0.8464 (mtt180) REVERT: B 403 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8829 (pp) REVERT: B 642 SER cc_start: 0.8957 (t) cc_final: 0.8691 (p) REVERT: B 658 ASP cc_start: 0.7476 (m-30) cc_final: 0.6139 (p0) REVERT: C 690 ASP cc_start: 0.9159 (t70) cc_final: 0.8953 (t0) REVERT: C 723 ASP cc_start: 0.8385 (m-30) cc_final: 0.8147 (p0) REVERT: C 732 ASP cc_start: 0.8105 (t70) cc_final: 0.7881 (t70) REVERT: C 739 GLU cc_start: 0.8686 (tp30) cc_final: 0.8233 (tp30) REVERT: D 480 ASN cc_start: 0.8060 (t0) cc_final: 0.7632 (t0) REVERT: D 759 TYR cc_start: 0.7788 (m-80) cc_final: 0.7484 (m-80) REVERT: D 794 LEU cc_start: 0.8271 (tp) cc_final: 0.8009 (pp) outliers start: 90 outliers final: 57 residues processed: 295 average time/residue: 0.2136 time to fit residues: 104.6606 Evaluate side-chains 273 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 211 time to evaluate : 1.718 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 293 HIS Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 635 VAL Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 741 SER Chi-restraints excluded: chain A residue 748 THR Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 275 SER Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 389 ARG Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 431 VAL Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 479 VAL Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 741 SER Chi-restraints excluded: chain C residue 747 VAL Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 609 LEU Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 185 optimal weight: 3.9990 chunk 126 optimal weight: 6.9990 chunk 3 optimal weight: 0.1980 chunk 165 optimal weight: 2.9990 chunk 91 optimal weight: 3.9990 chunk 189 optimal weight: 10.0000 chunk 153 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 113 optimal weight: 6.9990 chunk 199 optimal weight: 8.9990 chunk 56 optimal weight: 4.9990 overall best weight: 3.0388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 650 ASN C 705 HIS D 612 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7966 moved from start: 0.2048 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.059 17028 Z= 0.316 Angle : 0.709 12.128 23341 Z= 0.358 Chirality : 0.046 0.379 2875 Planarity : 0.004 0.062 2951 Dihedral : 7.945 58.639 2810 Min Nonbonded Distance : 2.282 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.48 % Favored : 89.52 % Rotamer: Outliers : 7.62 % Allowed : 20.99 % Favored : 71.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.09 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.17), residues: 2300 helix: 0.33 (0.17), residues: 886 sheet: -1.65 (0.31), residues: 278 loop : -2.70 (0.17), residues: 1136 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 792 HIS 0.014 0.001 HIS B 334 PHE 0.030 0.002 PHE D 635 TYR 0.025 0.002 TYR B 476 ARG 0.003 0.000 ARG B 333 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 118 poor density : 211 time to evaluate : 1.855 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 180 LEU cc_start: 0.8580 (OUTLIER) cc_final: 0.8282 (tt) REVERT: A 639 PHE cc_start: 0.8569 (t80) cc_final: 0.8027 (t80) REVERT: A 642 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9070 (tp) REVERT: B 147 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7752 (tm-30) REVERT: B 150 LEU cc_start: 0.8605 (OUTLIER) cc_final: 0.8378 (mp) REVERT: B 153 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8858 (mp) REVERT: B 389 ARG cc_start: 0.8861 (OUTLIER) cc_final: 0.8568 (mtt180) REVERT: B 403 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8857 (pp) REVERT: B 658 ASP cc_start: 0.7532 (m-30) cc_final: 0.6246 (p0) REVERT: C 732 ASP cc_start: 0.8129 (t70) cc_final: 0.7825 (t70) REVERT: C 739 GLU cc_start: 0.8761 (tp30) cc_final: 0.8380 (tp30) REVERT: D 480 ASN cc_start: 0.8068 (t0) cc_final: 0.7686 (t0) REVERT: D 696 TYR cc_start: 0.5965 (OUTLIER) cc_final: 0.5582 (m-10) REVERT: D 759 TYR cc_start: 0.7775 (m-80) cc_final: 0.7544 (m-80) REVERT: D 794 LEU cc_start: 0.8299 (tp) cc_final: 0.8052 (pp) outliers start: 118 outliers final: 81 residues processed: 299 average time/residue: 0.2117 time to fit residues: 107.0759 Evaluate side-chains 292 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 204 time to evaluate : 1.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 239 ASN Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 635 VAL Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 648 THR Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 741 SER Chi-restraints excluded: chain A residue 748 THR Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain A residue 798 CYS Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 97 ASP Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 150 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 389 ARG Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 520 VAL Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 631 VAL Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 688 THR Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 748 ILE Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 479 VAL Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 741 SER Chi-restraints excluded: chain C residue 744 CYS Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 404 THR Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 609 LEU Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 682 THR Chi-restraints excluded: chain D residue 696 TYR Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 798 CYS Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 74 optimal weight: 9.9990 chunk 200 optimal weight: 10.0000 chunk 43 optimal weight: 3.9990 chunk 130 optimal weight: 9.9990 chunk 54 optimal weight: 3.9990 chunk 222 optimal weight: 9.9990 chunk 184 optimal weight: 1.9990 chunk 103 optimal weight: 3.9990 chunk 18 optimal weight: 9.9990 chunk 73 optimal weight: 8.9990 chunk 116 optimal weight: 2.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 172 HIS ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 705 HIS D 612 ASN D 646 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7983 moved from start: 0.2179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.064 17028 Z= 0.338 Angle : 0.714 12.532 23341 Z= 0.360 Chirality : 0.046 0.270 2875 Planarity : 0.004 0.067 2951 Dihedral : 8.036 59.688 2810 Min Nonbonded Distance : 2.277 Molprobity Statistics. All-atom Clashscore : 6.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.57 % Favored : 89.43 % Rotamer: Outliers : 7.49 % Allowed : 22.16 % Favored : 70.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.14 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.17), residues: 2300 helix: 0.40 (0.18), residues: 867 sheet: -1.64 (0.31), residues: 272 loop : -2.71 (0.17), residues: 1161 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP D 632 HIS 0.014 0.001 HIS B 334 PHE 0.017 0.002 PHE D 635 TYR 0.023 0.001 TYR B 476 ARG 0.002 0.000 ARG A 671 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 327 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 211 time to evaluate : 1.803 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 180 LEU cc_start: 0.8604 (OUTLIER) cc_final: 0.8355 (tt) REVERT: A 639 PHE cc_start: 0.8580 (t80) cc_final: 0.8062 (t80) REVERT: A 642 ILE cc_start: 0.9397 (OUTLIER) cc_final: 0.9065 (tp) REVERT: B 147 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7731 (tm-30) REVERT: B 150 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8422 (mp) REVERT: B 153 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8842 (mp) REVERT: B 403 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8868 (pp) REVERT: B 452 LEU cc_start: 0.8330 (OUTLIER) cc_final: 0.8007 (pp) REVERT: B 642 SER cc_start: 0.8948 (t) cc_final: 0.8710 (p) REVERT: B 658 ASP cc_start: 0.7611 (m-30) cc_final: 0.6294 (p0) REVERT: C 732 ASP cc_start: 0.8160 (t70) cc_final: 0.7842 (t70) REVERT: C 739 GLU cc_start: 0.8773 (tp30) cc_final: 0.8400 (tp30) REVERT: C 788 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8751 (mp) REVERT: D 480 ASN cc_start: 0.8087 (t0) cc_final: 0.7700 (t0) REVERT: D 696 TYR cc_start: 0.6073 (OUTLIER) cc_final: 0.5689 (m-10) REVERT: D 759 TYR cc_start: 0.7763 (m-80) cc_final: 0.7518 (m-80) REVERT: D 794 LEU cc_start: 0.8268 (tp) cc_final: 0.8051 (pp) outliers start: 116 outliers final: 91 residues processed: 297 average time/residue: 0.1996 time to fit residues: 100.4276 Evaluate side-chains 307 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 208 time to evaluate : 1.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain A residue 127 ILE Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 167 VAL Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 181 GLU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 246 VAL Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 635 VAL Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 741 SER Chi-restraints excluded: chain A residue 748 THR Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 70 ASN Chi-restraints excluded: chain B residue 97 ASP Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 150 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 339 THR Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 372 VAL Chi-restraints excluded: chain B residue 386 VAL Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 452 LEU Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 511 THR Chi-restraints excluded: chain B residue 520 VAL Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 631 VAL Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 688 THR Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 748 ILE Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 472 PHE Chi-restraints excluded: chain C residue 479 VAL Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 744 CYS Chi-restraints excluded: chain C residue 747 VAL Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 788 LEU Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 404 THR Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 627 ILE Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 682 THR Chi-restraints excluded: chain D residue 696 TYR Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 734 ASN Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 798 CYS Chi-restraints excluded: chain D residue 822 LEU Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 214 optimal weight: 8.9990 chunk 25 optimal weight: 6.9990 chunk 126 optimal weight: 2.9990 chunk 162 optimal weight: 2.9990 chunk 125 optimal weight: 0.6980 chunk 187 optimal weight: 1.9990 chunk 124 optimal weight: 3.9990 chunk 221 optimal weight: 4.9990 chunk 138 optimal weight: 1.9990 chunk 135 optimal weight: 0.8980 chunk 102 optimal weight: 0.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 453 GLN D 612 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7922 moved from start: 0.2309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 17028 Z= 0.196 Angle : 0.653 12.470 23341 Z= 0.325 Chirality : 0.044 0.261 2875 Planarity : 0.004 0.063 2951 Dihedral : 7.608 56.395 2810 Min Nonbonded Distance : 2.288 Molprobity Statistics. All-atom Clashscore : 6.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.35 % Favored : 90.65 % Rotamer: Outliers : 6.14 % Allowed : 23.90 % Favored : 69.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.17), residues: 2300 helix: 0.63 (0.18), residues: 867 sheet: -1.43 (0.32), residues: 260 loop : -2.60 (0.17), residues: 1173 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 632 HIS 0.014 0.001 HIS B 334 PHE 0.015 0.001 PHE B 634 TYR 0.017 0.001 TYR B 476 ARG 0.002 0.000 ARG A 139 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 316 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 221 time to evaluate : 1.708 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 639 PHE cc_start: 0.8554 (t80) cc_final: 0.8029 (t80) REVERT: A 642 ILE cc_start: 0.9324 (OUTLIER) cc_final: 0.9016 (tp) REVERT: B 153 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8816 (mp) REVERT: B 403 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8845 (pp) REVERT: B 628 MET cc_start: 0.7325 (ttt) cc_final: 0.6889 (ttm) REVERT: B 642 SER cc_start: 0.8886 (t) cc_final: 0.8683 (p) REVERT: B 658 ASP cc_start: 0.7515 (m-30) cc_final: 0.6228 (p0) REVERT: C 732 ASP cc_start: 0.8170 (t70) cc_final: 0.7877 (t70) REVERT: C 739 GLU cc_start: 0.8749 (tp30) cc_final: 0.8378 (tp30) REVERT: D 480 ASN cc_start: 0.8193 (t0) cc_final: 0.7833 (t0) outliers start: 95 outliers final: 72 residues processed: 291 average time/residue: 0.2039 time to fit residues: 100.2798 Evaluate side-chains 284 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 209 time to evaluate : 1.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 181 GLU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 293 HIS Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 635 VAL Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain A residue 808 LEU Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 339 THR Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 415 ILE Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 736 MET Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 453 GLN Chi-restraints excluded: chain C residue 472 PHE Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 744 CYS Chi-restraints excluded: chain C residue 747 VAL Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 404 THR Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 603 VAL Chi-restraints excluded: chain D residue 627 ILE Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 682 THR Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 798 CYS Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 137 optimal weight: 9.9990 chunk 88 optimal weight: 0.9980 chunk 132 optimal weight: 4.9990 chunk 66 optimal weight: 7.9990 chunk 43 optimal weight: 2.9990 chunk 42 optimal weight: 4.9990 chunk 140 optimal weight: 0.9990 chunk 151 optimal weight: 2.9990 chunk 109 optimal weight: 0.6980 chunk 20 optimal weight: 4.9990 chunk 174 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: ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 453 GLN C 650 ASN D 612 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7917 moved from start: 0.2395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 17028 Z= 0.200 Angle : 0.664 14.434 23341 Z= 0.326 Chirality : 0.044 0.260 2875 Planarity : 0.004 0.062 2951 Dihedral : 7.445 56.301 2810 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 6.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.43 % Favored : 90.57 % Rotamer: Outliers : 5.43 % Allowed : 25.19 % Favored : 69.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.17), residues: 2300 helix: 0.67 (0.18), residues: 870 sheet: -1.36 (0.32), residues: 260 loop : -2.58 (0.17), residues: 1170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 632 HIS 0.014 0.001 HIS B 334 PHE 0.017 0.001 PHE B 634 TYR 0.028 0.001 TYR A 647 ARG 0.002 0.000 ARG A 139 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 297 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 213 time to evaluate : 1.708 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 639 PHE cc_start: 0.8538 (t80) cc_final: 0.8041 (t80) REVERT: A 642 ILE cc_start: 0.9277 (tp) cc_final: 0.8999 (tp) REVERT: B 153 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8841 (mp) REVERT: B 403 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8855 (pp) REVERT: B 628 MET cc_start: 0.7284 (ttt) cc_final: 0.6878 (ttm) REVERT: B 642 SER cc_start: 0.8880 (t) cc_final: 0.8671 (p) REVERT: B 658 ASP cc_start: 0.7478 (m-30) cc_final: 0.6217 (p0) REVERT: C 732 ASP cc_start: 0.8100 (t70) cc_final: 0.7864 (t70) REVERT: C 739 GLU cc_start: 0.8741 (tp30) cc_final: 0.8371 (tp30) REVERT: D 480 ASN cc_start: 0.8183 (t0) cc_final: 0.7845 (t0) outliers start: 84 outliers final: 74 residues processed: 279 average time/residue: 0.2296 time to fit residues: 108.9795 Evaluate side-chains 286 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 210 time to evaluate : 1.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 293 HIS Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 648 THR Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 741 SER Chi-restraints excluded: chain A residue 746 LEU Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 415 ILE Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 668 PHE Chi-restraints excluded: chain B residue 688 THR Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 736 MET Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 451 VAL Chi-restraints excluded: chain C residue 453 GLN Chi-restraints excluded: chain C residue 472 PHE Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 744 CYS Chi-restraints excluded: chain C residue 747 VAL Chi-restraints excluded: chain C residue 752 LEU Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 404 THR Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 498 VAL Chi-restraints excluded: chain D residue 507 ILE Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 603 VAL Chi-restraints excluded: chain D residue 627 ILE Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 201 optimal weight: 2.9990 chunk 212 optimal weight: 9.9990 chunk 193 optimal weight: 1.9990 chunk 206 optimal weight: 1.9990 chunk 124 optimal weight: 9.9990 chunk 89 optimal weight: 0.0670 chunk 162 optimal weight: 0.9990 chunk 63 optimal weight: 0.1980 chunk 186 optimal weight: 0.0980 chunk 195 optimal weight: 9.9990 chunk 205 optimal weight: 6.9990 overall best weight: 0.6722 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 453 GLN D 612 ASN D 646 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7879 moved from start: 0.2550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 17028 Z= 0.173 Angle : 0.648 13.237 23341 Z= 0.317 Chirality : 0.044 0.258 2875 Planarity : 0.004 0.065 2951 Dihedral : 7.165 56.226 2810 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.78 % Favored : 91.22 % Rotamer: Outliers : 5.30 % Allowed : 25.26 % Favored : 69.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.17), residues: 2300 helix: 0.78 (0.18), residues: 873 sheet: -1.24 (0.32), residues: 260 loop : -2.52 (0.17), residues: 1167 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP D 632 HIS 0.014 0.001 HIS B 334 PHE 0.018 0.001 PHE D 635 TYR 0.023 0.001 TYR A 647 ARG 0.002 0.000 ARG A 139 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 304 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 222 time to evaluate : 1.983 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 639 PHE cc_start: 0.8499 (t80) cc_final: 0.8028 (t80) REVERT: A 642 ILE cc_start: 0.9178 (OUTLIER) cc_final: 0.8958 (tp) REVERT: B 153 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8807 (mp) REVERT: B 403 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8849 (pp) REVERT: B 628 MET cc_start: 0.7204 (ttt) cc_final: 0.6807 (ttm) REVERT: B 658 ASP cc_start: 0.7424 (m-30) cc_final: 0.6212 (p0) REVERT: C 424 PHE cc_start: 0.8504 (m-80) cc_final: 0.8167 (m-80) REVERT: C 732 ASP cc_start: 0.8065 (t70) cc_final: 0.7865 (t70) REVERT: C 739 GLU cc_start: 0.8730 (tp30) cc_final: 0.8361 (tp30) REVERT: C 780 HIS cc_start: 0.8942 (OUTLIER) cc_final: 0.8424 (t-90) REVERT: D 480 ASN cc_start: 0.8205 (t0) cc_final: 0.7915 (t0) REVERT: D 736 MET cc_start: 0.8108 (tpp) cc_final: 0.7621 (ttm) outliers start: 82 outliers final: 68 residues processed: 281 average time/residue: 0.2136 time to fit residues: 101.7919 Evaluate side-chains 286 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 214 time to evaluate : 1.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 198 ASP Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 293 HIS Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 741 SER Chi-restraints excluded: chain A residue 746 LEU Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 339 THR Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 415 ILE Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 668 PHE Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 736 MET Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 453 GLN Chi-restraints excluded: chain C residue 472 PHE Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 634 MET Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 744 CYS Chi-restraints excluded: chain C residue 747 VAL Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 404 THR Chi-restraints excluded: chain D residue 483 HIS Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 603 VAL Chi-restraints excluded: chain D residue 609 LEU Chi-restraints excluded: chain D residue 627 ILE Chi-restraints excluded: chain D residue 646 ASN Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 798 CYS Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 135 optimal weight: 2.9990 chunk 218 optimal weight: 6.9990 chunk 133 optimal weight: 8.9990 chunk 103 optimal weight: 0.9990 chunk 151 optimal weight: 0.8980 chunk 229 optimal weight: 20.0000 chunk 210 optimal weight: 0.9990 chunk 182 optimal weight: 0.0970 chunk 18 optimal weight: 8.9990 chunk 140 optimal weight: 0.5980 chunk 111 optimal weight: 0.9980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 453 GLN C 650 ASN D 612 ASN D 646 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7869 moved from start: 0.2649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 17028 Z= 0.175 Angle : 0.653 13.633 23341 Z= 0.318 Chirality : 0.044 0.260 2875 Planarity : 0.004 0.065 2951 Dihedral : 7.055 56.152 2810 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.61 % Favored : 91.39 % Rotamer: Outliers : 5.04 % Allowed : 25.84 % Favored : 69.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.17), residues: 2300 helix: 0.80 (0.18), residues: 875 sheet: -1.18 (0.32), residues: 269 loop : -2.48 (0.17), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP D 632 HIS 0.014 0.001 HIS B 334 PHE 0.021 0.001 PHE D 635 TYR 0.023 0.001 TYR B 476 ARG 0.003 0.000 ARG C 523 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4600 Ramachandran restraints generated. 2300 Oldfield, 0 Emsley, 2300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 298 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 220 time to evaluate : 1.712 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 639 PHE cc_start: 0.8517 (t80) cc_final: 0.8071 (t80) REVERT: B 153 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8830 (mp) REVERT: B 403 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8842 (pp) REVERT: B 628 MET cc_start: 0.7169 (ttt) cc_final: 0.6791 (ttm) REVERT: B 658 ASP cc_start: 0.7450 (m-30) cc_final: 0.6218 (p0) REVERT: C 424 PHE cc_start: 0.8470 (m-80) cc_final: 0.8128 (m-80) REVERT: C 739 GLU cc_start: 0.8719 (tp30) cc_final: 0.8389 (tp30) REVERT: C 780 HIS cc_start: 0.8955 (OUTLIER) cc_final: 0.8526 (t-90) REVERT: D 736 MET cc_start: 0.8078 (tpp) cc_final: 0.7579 (ttm) outliers start: 78 outliers final: 68 residues processed: 279 average time/residue: 0.2041 time to fit residues: 96.5209 Evaluate side-chains 288 residues out of total 1989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 217 time to evaluate : 1.759 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 VAL Chi-restraints excluded: chain A residue 141 VAL Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 166 LEU Chi-restraints excluded: chain A residue 194 VAL Chi-restraints excluded: chain A residue 218 VAL Chi-restraints excluded: chain A residue 293 HIS Chi-restraints excluded: chain A residue 335 THR Chi-restraints excluded: chain A residue 411 VAL Chi-restraints excluded: chain A residue 478 LEU Chi-restraints excluded: chain A residue 522 GLU Chi-restraints excluded: chain A residue 632 LEU Chi-restraints excluded: chain A residue 683 THR Chi-restraints excluded: chain A residue 741 SER Chi-restraints excluded: chain A residue 746 LEU Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 780 HIS Chi-restraints excluded: chain A residue 809 THR Chi-restraints excluded: chain A residue 820 VAL Chi-restraints excluded: chain B residue 67 VAL Chi-restraints excluded: chain B residue 117 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 131 THR Chi-restraints excluded: chain B residue 140 LEU Chi-restraints excluded: chain B residue 153 LEU Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 269 PHE Chi-restraints excluded: chain B residue 298 LEU Chi-restraints excluded: chain B residue 310 LEU Chi-restraints excluded: chain B residue 334 HIS Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 359 VAL Chi-restraints excluded: chain B residue 403 LEU Chi-restraints excluded: chain B residue 415 ILE Chi-restraints excluded: chain B residue 471 PHE Chi-restraints excluded: chain B residue 629 VAL Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 660 VAL Chi-restraints excluded: chain B residue 668 PHE Chi-restraints excluded: chain B residue 688 THR Chi-restraints excluded: chain B residue 732 VAL Chi-restraints excluded: chain B residue 736 MET Chi-restraints excluded: chain B residue 746 VAL Chi-restraints excluded: chain B residue 789 LEU Chi-restraints excluded: chain B residue 822 LEU Chi-restraints excluded: chain C residue 472 PHE Chi-restraints excluded: chain C residue 511 ASP Chi-restraints excluded: chain C residue 568 LEU Chi-restraints excluded: chain C residue 577 LEU Chi-restraints excluded: chain C residue 643 ILE Chi-restraints excluded: chain C residue 735 VAL Chi-restraints excluded: chain C residue 744 CYS Chi-restraints excluded: chain C residue 747 VAL Chi-restraints excluded: chain C residue 780 HIS Chi-restraints excluded: chain C residue 792 TRP Chi-restraints excluded: chain D residue 404 THR Chi-restraints excluded: chain D residue 490 VAL Chi-restraints excluded: chain D residue 509 SER Chi-restraints excluded: chain D residue 511 THR Chi-restraints excluded: chain D residue 603 VAL Chi-restraints excluded: chain D residue 609 LEU Chi-restraints excluded: chain D residue 627 ILE Chi-restraints excluded: chain D residue 629 VAL Chi-restraints excluded: chain D residue 646 ASN Chi-restraints excluded: chain D residue 657 ILE Chi-restraints excluded: chain D residue 733 LEU Chi-restraints excluded: chain D residue 786 THR Chi-restraints excluded: chain D residue 798 CYS Chi-restraints excluded: chain D residue 830 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 230 random chunks: chunk 144 optimal weight: 0.4980 chunk 194 optimal weight: 9.9990 chunk 55 optimal weight: 9.9990 chunk 168 optimal weight: 10.0000 chunk 26 optimal weight: 2.9990 chunk 50 optimal weight: 1.9990 chunk 182 optimal weight: 2.9990 chunk 76 optimal weight: 10.0000 chunk 187 optimal weight: 2.9990 chunk 23 optimal weight: 4.9990 chunk 33 optimal weight: 3.9990 overall best weight: 2.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 650 ASN D 612 ASN ** D 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3672 r_free = 0.3672 target = 0.123041 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.098429 restraints weight = 40323.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.098751 restraints weight = 27213.051| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.098983 restraints weight = 24140.581| |-----------------------------------------------------------------------------| r_work (final): 0.3302 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.2640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 17028 Z= 0.261 Angle : 0.678 13.722 23341 Z= 0.334 Chirality : 0.045 0.301 2875 Planarity : 0.004 0.064 2951 Dihedral : 7.166 57.164 2810 Min Nonbonded Distance : 2.244 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.39 % Favored : 90.61 % Rotamer: Outliers : 5.10 % Allowed : 25.71 % Favored : 69.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.94 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.57 (0.17), residues: 2300 helix: 0.75 (0.18), residues: 887 sheet: -1.23 (0.32), residues: 269 loop : -2.57 (0.17), residues: 1144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP D 632 HIS 0.013 0.001 HIS B 334 PHE 0.023 0.001 PHE D 635 TYR 0.028 0.001 TYR B 476 ARG 0.003 0.000 ARG C 523 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3453.18 seconds wall clock time: 61 minutes 58.72 seconds (3718.72 seconds total)