Starting phenix.real_space_refine (version: dev) on Tue Dec 13 08:52:35 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m23_30061/12_2022/6m23_30061_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m23_30061/12_2022/6m23_30061.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m23_30061/12_2022/6m23_30061.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m23_30061/12_2022/6m23_30061.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m23_30061/12_2022/6m23_30061_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6m23_30061/12_2022/6m23_30061_updated.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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= 0.000 sd= 0.002 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "A GLU 79": "OE1" <-> "OE2" Residue "A GLU 175": "OE1" <-> "OE2" Residue "A GLU 217": "OE1" <-> "OE2" Residue "A ASP 218": "OD1" <-> "OD2" Residue "A ARG 316": "NH1" <-> "NH2" Residue "A ARG 425": "NH1" <-> "NH2" Residue "A GLU 468": "OE1" <-> "OE2" Residue "A ASP 555": "OD1" <-> "OD2" Residue "A GLU 556": "OE1" <-> "OE2" Residue "A ARG 588": "NH1" <-> "NH2" Residue "A TYR 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 638": "OE1" <-> "OE2" Residue "A ASP 643": "OD1" <-> "OD2" Residue "A ARG 654": "NH1" <-> "NH2" Residue "A ARG 659": "NH1" <-> "NH2" Residue "A GLU 661": "OE1" <-> "OE2" Residue "A ARG 671": "NH1" <-> "NH2" Residue "A ARG 751": "NH1" <-> "NH2" Residue "A ARG 780": "NH1" <-> "NH2" Residue "A ARG 789": "NH1" <-> "NH2" Residue "A GLU 797": "OE1" <-> "OE2" Residue "A ARG 857": "NH1" <-> "NH2" Residue "A ARG 883": "NH1" <-> "NH2" Residue "A GLU 889": "OE1" <-> "OE2" Residue "A ASP 897": "OD1" <-> "OD2" Residue "A ARG 1079": "NH1" <-> "NH2" Residue "A ARG 1081": "NH1" <-> "NH2" Residue "A PHE 1090": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 1105": "NH1" <-> "NH2" Residue "B GLU 79": "OE1" <-> "OE2" Residue "B GLU 175": "OE1" <-> "OE2" Residue "B GLU 217": "OE1" <-> "OE2" Residue "B ASP 218": "OD1" <-> "OD2" Residue "B ARG 316": "NH1" <-> "NH2" Residue "B ARG 425": "NH1" <-> "NH2" Residue "B GLU 468": "OE1" <-> "OE2" Residue "B ASP 555": "OD1" <-> "OD2" Residue "B GLU 556": "OE1" <-> "OE2" Residue "B ARG 588": "NH1" <-> "NH2" Residue "B TYR 593": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 638": "OE1" <-> "OE2" Residue "B ASP 643": "OD1" <-> "OD2" Residue "B ARG 654": "NH1" <-> "NH2" Residue "B ARG 659": "NH1" <-> "NH2" Residue "B GLU 661": "OE1" <-> "OE2" Residue "B ARG 671": "NH1" <-> "NH2" Residue "B ARG 751": "NH1" <-> "NH2" Residue "B ARG 780": "NH1" <-> "NH2" Residue "B ARG 789": "NH1" <-> "NH2" Residue "B GLU 797": "OE1" <-> "OE2" Residue "B ARG 857": "NH1" <-> "NH2" Residue "B ARG 883": "NH1" <-> "NH2" Residue "B GLU 889": "OE1" <-> "OE2" Residue "B ASP 897": "OD1" <-> "OD2" Residue "B ARG 1079": "NH1" <-> "NH2" Residue "B ARG 1081": "NH1" <-> "NH2" Residue "B PHE 1090": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 1105": "NH1" <-> "NH2" Time to flip residues: 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/modules/chem_data/mon_lib" Total number of atoms: 14744 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 7271 Number of conformers: 1 Conformer: "" Number of residues, atoms: 936, 7271 Classifications: {'peptide': 936} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 33, 'TRANS': 902} Chain breaks: 3 Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 32 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'TPO:plan-1': 2, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "B" Number of atoms: 7271 Number of conformers: 1 Conformer: "" Number of residues, atoms: 936, 7271 Classifications: {'peptide': 936} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 33, 'TRANS': 902} Chain breaks: 3 Unresolved non-hydrogen bonds: 41 Unresolved non-hydrogen angles: 52 Unresolved non-hydrogen dihedrals: 32 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'TPO:plan-1': 2, 'ASN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "C" 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 chiralities: 2 Chain: "D" 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 chiralities: 2 Chain: "E" 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 chiralities: 2 Chain: "F" 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 chiralities: 2 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 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 chiralities: 2 Chain: "A" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 16 Unusual residues: {' K': 1, ' CL': 1, 'NAG': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 16 Unusual residues: {' K': 1, ' CL': 1, 'NAG': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen chiralities: 1 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 8.50, per 1000 atoms: 0.58 Number of scatterers: 14744 At special positions: 0 Unit cell: (96.743, 114.135, 158.702, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) K 2 19.00 Cl 2 17.00 S 116 16.00 P 4 15.00 O 2688 8.00 N 2480 7.00 C 9452 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 322 " - pdb=" SG CYS A 331 " distance=2.03 Simple disulfide: pdb=" SG CYS B 322 " - pdb=" SG CYS B 331 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG C 1 " - " NAG C 2 " " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " NAG-ASN " NAG A1209 " - " ASN A 310 " " NAG B1209 " - " ASN B 310 " " NAG C 1 " - " ASN A 291 " " NAG D 1 " - " ASN A 328 " " NAG E 1 " - " ASN A 339 " " NAG F 1 " - " ASN B 291 " " NAG G 1 " - " ASN B 328 " " NAG H 1 " - " ASN B 339 " Time building additional restraints: 6.06 Conformation dependent library (CDL) restraints added in 2.5 seconds 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3424 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 84 helices and 6 sheets defined 45.7% alpha, 5.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.16 Creating SS restraints... Processing helix chain 'A' and resid 76 through 82 removed outlier: 3.989A pdb=" N ALA A 81 " --> pdb=" O GLU A 77 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLU A 82 " --> pdb=" O HIS A 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 99 through 102 No H-bonds generated for 'chain 'A' and resid 99 through 102' Processing helix chain 'A' and resid 104 through 110 removed outlier: 3.563A pdb=" N GLN A 109 " --> pdb=" O LEU A 105 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN A 110 " --> pdb=" O PRO A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 118 Processing helix chain 'A' and resid 120 through 126 Processing helix chain 'A' and resid 140 through 154 removed outlier: 3.635A pdb=" N LEU A 145 " --> pdb=" O SER A 141 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 168 No H-bonds generated for 'chain 'A' and resid 165 through 168' Processing helix chain 'A' and resid 175 through 178 No H-bonds generated for 'chain 'A' and resid 175 through 178' Processing helix chain 'A' and resid 180 through 205 removed outlier: 3.683A pdb=" N TYR A 185 " --> pdb=" O GLY A 181 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU A 186 " --> pdb=" O LEU A 182 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ALA A 193 " --> pdb=" O THR A 189 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE A 196 " --> pdb=" O GLY A 192 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE A 202 " --> pdb=" O GLY A 198 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 247 removed outlier: 3.870A pdb=" N VAL A 232 " --> pdb=" O ASN A 228 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR A 233 " --> pdb=" O ASN A 229 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THR A 235 " --> pdb=" O ARG A 231 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N CYS A 240 " --> pdb=" O CYS A 236 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL A 245 " --> pdb=" O MET A 241 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N PHE A 246 " --> pdb=" O ALA A 242 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL A 247 " --> pdb=" O THR A 243 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 276 removed outlier: 3.687A pdb=" N ALA A 256 " --> pdb=" O VAL A 252 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LEU A 257 " --> pdb=" O ASN A 253 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N VAL A 258 " --> pdb=" O LYS A 254 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE A 259 " --> pdb=" O PHE A 255 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU A 260 " --> pdb=" O ALA A 256 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL A 274 " --> pdb=" O ILE A 270 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ILE A 275 " --> pdb=" O TYR A 271 " (cutoff:3.500A) Processing helix chain 'A' and resid 318 through 321 No H-bonds generated for 'chain 'A' and resid 318 through 321' Processing helix chain 'A' and resid 333 through 336 No H-bonds generated for 'chain 'A' and resid 333 through 336' Processing helix chain 'A' and resid 355 through 357 No H-bonds generated for 'chain 'A' and resid 355 through 357' Processing helix chain 'A' and resid 400 through 410 removed outlier: 3.569A pdb=" N VAL A 404 " --> pdb=" O PHE A 400 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY A 405 " --> pdb=" O THR A 401 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE A 406 " --> pdb=" O LEU A 402 " (cutoff:3.500A) Proline residue: A 409 - end of helix Processing helix chain 'A' and resid 414 through 418 removed outlier: 3.884A pdb=" N GLY A 417 " --> pdb=" O ILE A 414 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER A 418 " --> pdb=" O MET A 415 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 414 through 418' Processing helix chain 'A' and resid 427 through 440 removed outlier: 3.608A pdb=" N ILE A 431 " --> pdb=" O ALA A 427 " (cutoff:3.500A) Proline residue: A 432 - end of helix removed outlier: 3.746A pdb=" N ALA A 438 " --> pdb=" O GLY A 434 " (cutoff:3.500A) Processing helix chain 'A' and resid 443 through 453 removed outlier: 3.713A pdb=" N SER A 448 " --> pdb=" O ALA A 444 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL A 451 " --> pdb=" O ILE A 447 " (cutoff:3.500A) Processing helix chain 'A' and resid 459 through 462 No H-bonds generated for 'chain 'A' and resid 459 through 462' Processing helix chain 'A' and resid 477 through 479 No H-bonds generated for 'chain 'A' and resid 477 through 479' Processing helix chain 'A' and resid 485 through 497 removed outlier: 3.998A pdb=" N SER A 494 " --> pdb=" O GLY A 490 " (cutoff:3.500A) Processing helix chain 'A' and resid 502 through 516 Proline residue: A 507 - end of helix removed outlier: 3.580A pdb=" N GLN A 511 " --> pdb=" O PRO A 507 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ASP A 516 " --> pdb=" O ALA A 512 " (cutoff:3.500A) Processing helix chain 'A' and resid 520 through 525 removed outlier: 3.676A pdb=" N GLN A 523 " --> pdb=" O PRO A 520 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N VAL A 524 " --> pdb=" O PHE A 521 " (cutoff:3.500A) Processing helix chain 'A' and resid 536 through 544 Processing helix chain 'A' and resid 546 through 549 No H-bonds generated for 'chain 'A' and resid 546 through 549' Processing helix chain 'A' and resid 558 through 582 removed outlier: 3.517A pdb=" N SER A 562 " --> pdb=" O ALA A 558 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N MET A 563 " --> pdb=" O PRO A 559 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE A 564 " --> pdb=" O ILE A 560 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN A 573 " --> pdb=" O TYR A 569 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA A 577 " --> pdb=" O ASN A 573 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLN A 579 " --> pdb=" O ALA A 575 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR A 580 " --> pdb=" O CYS A 576 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU A 581 " --> pdb=" O ALA A 577 " (cutoff:3.500A) Processing helix chain 'A' and resid 598 through 611 removed outlier: 3.887A pdb=" N ALA A 608 " --> pdb=" O SER A 604 " (cutoff:3.500A) Processing helix chain 'A' and resid 615 through 621 removed outlier: 4.337A pdb=" N VAL A 620 " --> pdb=" O TYR A 616 " (cutoff:3.500A) Processing helix chain 'A' and resid 623 through 640 removed outlier: 3.636A pdb=" N LYS A 630 " --> pdb=" O GLY A 626 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N TYR A 631 " --> pdb=" O LEU A 627 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS A 639 " --> pdb=" O ARG A 635 " (cutoff:3.500A) Processing helix chain 'A' and resid 644 through 658 removed outlier: 4.351A pdb=" N SER A 649 " --> pdb=" O ILE A 645 " (cutoff:3.500A) Processing helix chain 'A' and resid 689 through 699 removed outlier: 3.679A pdb=" N SER A 693 " --> pdb=" O GLN A 690 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU A 694 " --> pdb=" O LEU A 691 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN A 697 " --> pdb=" O LEU A 694 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LYS A 699 " --> pdb=" O SER A 696 " (cutoff:3.500A) Processing helix chain 'A' and resid 715 through 718 No H-bonds generated for 'chain 'A' and resid 715 through 718' Processing helix chain 'A' and resid 720 through 733 removed outlier: 3.602A pdb=" N ARG A 724 " --> pdb=" O PRO A 720 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALA A 725 " --> pdb=" O GLN A 721 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE A 729 " --> pdb=" O ALA A 725 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU A 732 " --> pdb=" O SER A 728 " (cutoff:3.500A) Processing helix chain 'A' and resid 750 through 759 removed outlier: 3.598A pdb=" N LEU A 757 " --> pdb=" O GLY A 753 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN A 759 " --> pdb=" O SER A 755 " (cutoff:3.500A) Processing helix chain 'A' and resid 785 through 800 removed outlier: 3.865A pdb=" N ARG A 789 " --> pdb=" O HIS A 785 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ASN A 790 " --> pdb=" O GLN A 786 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE A 792 " --> pdb=" O TRP A 788 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 813 No H-bonds generated for 'chain 'A' and resid 811 through 813' Processing helix chain 'A' and resid 836 through 847 removed outlier: 3.902A pdb=" N LEU A 841 " --> pdb=" O MET A 837 " (cutoff:3.500A) Proline residue: A 842 - end of helix removed outlier: 4.011A pdb=" N HIS A 847 " --> pdb=" O PHE A 843 " (cutoff:3.500A) Processing helix chain 'A' and resid 871 through 880 Processing helix chain 'A' and resid 908 through 917 removed outlier: 3.702A pdb=" N SER A 913 " --> pdb=" O MET A 909 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLN A 914 " --> pdb=" O GLU A 910 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ILE A 915 " --> pdb=" O GLN A 911 " (cutoff:3.500A) Processing helix chain 'A' and resid 1055 through 1064 removed outlier: 3.769A pdb=" N VAL A1059 " --> pdb=" O ARG A1055 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS A1063 " --> pdb=" O VAL A1059 " (cutoff:3.500A) Processing helix chain 'A' and resid 1081 through 1083 No H-bonds generated for 'chain 'A' and resid 1081 through 1083' Processing helix chain 'A' and resid 1088 through 1094 removed outlier: 3.985A pdb=" N VAL A1093 " --> pdb=" O GLU A1089 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 82 removed outlier: 3.989A pdb=" N ALA B 81 " --> pdb=" O GLU B 77 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLU B 82 " --> pdb=" O HIS B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 102 No H-bonds generated for 'chain 'B' and resid 99 through 102' Processing helix chain 'B' and resid 104 through 110 removed outlier: 3.563A pdb=" N GLN B 109 " --> pdb=" O LEU B 105 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN B 110 " --> pdb=" O PRO B 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 114 through 118 Processing helix chain 'B' and resid 120 through 126 Processing helix chain 'B' and resid 140 through 154 removed outlier: 3.635A pdb=" N LEU B 145 " --> pdb=" O SER B 141 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 168 No H-bonds generated for 'chain 'B' and resid 165 through 168' Processing helix chain 'B' and resid 175 through 178 No H-bonds generated for 'chain 'B' and resid 175 through 178' Processing helix chain 'B' and resid 180 through 205 removed outlier: 3.683A pdb=" N TYR B 185 " --> pdb=" O GLY B 181 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU B 186 " --> pdb=" O LEU B 182 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ALA B 193 " --> pdb=" O THR B 189 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE B 196 " --> pdb=" O GLY B 192 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE B 202 " --> pdb=" O GLY B 198 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 247 removed outlier: 3.870A pdb=" N VAL B 232 " --> pdb=" O ASN B 228 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR B 233 " --> pdb=" O ASN B 229 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N THR B 235 " --> pdb=" O ARG B 231 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N CYS B 240 " --> pdb=" O CYS B 236 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N VAL B 245 " --> pdb=" O MET B 241 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N PHE B 246 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL B 247 " --> pdb=" O THR B 243 " (cutoff:3.500A) Processing helix chain 'B' and resid 249 through 276 removed outlier: 3.687A pdb=" N ALA B 256 " --> pdb=" O VAL B 252 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N LEU B 257 " --> pdb=" O ASN B 253 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N VAL B 258 " --> pdb=" O LYS B 254 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N PHE B 259 " --> pdb=" O PHE B 255 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU B 260 " --> pdb=" O ALA B 256 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N VAL B 274 " --> pdb=" O ILE B 270 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ILE B 275 " --> pdb=" O TYR B 271 " (cutoff:3.500A) Processing helix chain 'B' and resid 318 through 321 No H-bonds generated for 'chain 'B' and resid 318 through 321' Processing helix chain 'B' and resid 333 through 336 No H-bonds generated for 'chain 'B' and resid 333 through 336' Processing helix chain 'B' and resid 355 through 357 No H-bonds generated for 'chain 'B' and resid 355 through 357' Processing helix chain 'B' and resid 400 through 410 removed outlier: 3.569A pdb=" N VAL B 404 " --> pdb=" O PHE B 400 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY B 405 " --> pdb=" O THR B 401 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE B 406 " --> pdb=" O LEU B 402 " (cutoff:3.500A) Proline residue: B 409 - end of helix Processing helix chain 'B' and resid 414 through 418 removed outlier: 3.884A pdb=" N GLY B 417 " --> pdb=" O ILE B 414 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N SER B 418 " --> pdb=" O MET B 415 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 414 through 418' Processing helix chain 'B' and resid 427 through 440 removed outlier: 3.608A pdb=" N ILE B 431 " --> pdb=" O ALA B 427 " (cutoff:3.500A) Proline residue: B 432 - end of helix removed outlier: 3.746A pdb=" N ALA B 438 " --> pdb=" O GLY B 434 " (cutoff:3.500A) Processing helix chain 'B' and resid 443 through 453 removed outlier: 3.713A pdb=" N SER B 448 " --> pdb=" O ALA B 444 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL B 451 " --> pdb=" O ILE B 447 " (cutoff:3.500A) Processing helix chain 'B' and resid 459 through 462 No H-bonds generated for 'chain 'B' and resid 459 through 462' Processing helix chain 'B' and resid 477 through 479 No H-bonds generated for 'chain 'B' and resid 477 through 479' Processing helix chain 'B' and resid 485 through 497 removed outlier: 3.998A pdb=" N SER B 494 " --> pdb=" O GLY B 490 " (cutoff:3.500A) Processing helix chain 'B' and resid 502 through 516 Proline residue: B 507 - end of helix removed outlier: 3.580A pdb=" N GLN B 511 " --> pdb=" O PRO B 507 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ASP B 516 " --> pdb=" O ALA B 512 " (cutoff:3.500A) Processing helix chain 'B' and resid 520 through 525 removed outlier: 3.676A pdb=" N GLN B 523 " --> pdb=" O PRO B 520 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N VAL B 524 " --> pdb=" O PHE B 521 " (cutoff:3.500A) Processing helix chain 'B' and resid 536 through 544 Processing helix chain 'B' and resid 546 through 549 No H-bonds generated for 'chain 'B' and resid 546 through 549' Processing helix chain 'B' and resid 558 through 582 removed outlier: 3.517A pdb=" N SER B 562 " --> pdb=" O ALA B 558 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N MET B 563 " --> pdb=" O PRO B 559 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE B 564 " --> pdb=" O ILE B 560 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN B 573 " --> pdb=" O TYR B 569 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA B 577 " --> pdb=" O ASN B 573 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLN B 579 " --> pdb=" O ALA B 575 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N THR B 580 " --> pdb=" O CYS B 576 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU B 581 " --> pdb=" O ALA B 577 " (cutoff:3.500A) Processing helix chain 'B' and resid 598 through 611 removed outlier: 3.887A pdb=" N ALA B 608 " --> pdb=" O SER B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 615 through 621 removed outlier: 4.337A pdb=" N VAL B 620 " --> pdb=" O TYR B 616 " (cutoff:3.500A) Processing helix chain 'B' and resid 623 through 640 removed outlier: 3.636A pdb=" N LYS B 630 " --> pdb=" O GLY B 626 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N TYR B 631 " --> pdb=" O LEU B 627 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LYS B 639 " --> pdb=" O ARG B 635 " (cutoff:3.500A) Processing helix chain 'B' and resid 644 through 658 removed outlier: 4.351A pdb=" N SER B 649 " --> pdb=" O ILE B 645 " (cutoff:3.500A) Processing helix chain 'B' and resid 689 through 699 removed outlier: 3.679A pdb=" N SER B 693 " --> pdb=" O GLN B 690 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU B 694 " --> pdb=" O LEU B 691 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN B 697 " --> pdb=" O LEU B 694 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LYS B 699 " --> pdb=" O SER B 696 " (cutoff:3.500A) Processing helix chain 'B' and resid 715 through 718 No H-bonds generated for 'chain 'B' and resid 715 through 718' Processing helix chain 'B' and resid 720 through 733 removed outlier: 3.602A pdb=" N ARG B 724 " --> pdb=" O PRO B 720 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ALA B 725 " --> pdb=" O GLN B 721 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE B 729 " --> pdb=" O ALA B 725 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU B 732 " --> pdb=" O SER B 728 " (cutoff:3.500A) Processing helix chain 'B' and resid 750 through 759 removed outlier: 3.598A pdb=" N LEU B 757 " --> pdb=" O GLY B 753 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N GLN B 759 " --> pdb=" O SER B 755 " (cutoff:3.500A) Processing helix chain 'B' and resid 785 through 800 removed outlier: 3.865A pdb=" N ARG B 789 " --> pdb=" O HIS B 785 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N ASN B 790 " --> pdb=" O GLN B 786 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE B 792 " --> pdb=" O TRP B 788 " (cutoff:3.500A) Processing helix chain 'B' and resid 811 through 813 No H-bonds generated for 'chain 'B' and resid 811 through 813' Processing helix chain 'B' and resid 836 through 847 removed outlier: 3.902A pdb=" N LEU B 841 " --> pdb=" O MET B 837 " (cutoff:3.500A) Proline residue: B 842 - end of helix removed outlier: 4.011A pdb=" N HIS B 847 " --> pdb=" O PHE B 843 " (cutoff:3.500A) Processing helix chain 'B' and resid 871 through 880 Processing helix chain 'B' and resid 908 through 917 removed outlier: 3.702A pdb=" N SER B 913 " --> pdb=" O MET B 909 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLN B 914 " --> pdb=" O GLU B 910 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N ILE B 915 " --> pdb=" O GLN B 911 " (cutoff:3.500A) Processing helix chain 'B' and resid 1055 through 1064 removed outlier: 3.769A pdb=" N VAL B1059 " --> pdb=" O ARG B1055 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LYS B1063 " --> pdb=" O VAL B1059 " (cutoff:3.500A) Processing helix chain 'B' and resid 1081 through 1083 No H-bonds generated for 'chain 'B' and resid 1081 through 1083' Processing helix chain 'B' and resid 1088 through 1094 removed outlier: 3.985A pdb=" N VAL B1093 " --> pdb=" O GLU B1089 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 285 through 288 Processing sheet with id= B, first strand: chain 'A' and resid 675 through 677 removed outlier: 6.579A pdb=" N ILE A 706 " --> pdb=" O VAL A 676 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N PHE A 741 " --> pdb=" O VAL A 707 " (cutoff:3.500A) removed outlier: 8.352A pdb=" N SER A 709 " --> pdb=" O PHE A 741 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N GLN A 743 " --> pdb=" O SER A 709 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N LEU A 711 " --> pdb=" O GLN A 743 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N VAL A 745 " --> pdb=" O LEU A 711 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'A' and resid 770 through 773 removed outlier: 6.509A pdb=" N ALA A 804 " --> pdb=" O VAL A 771 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N VAL A 773 " --> pdb=" O ALA A 804 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N LEU A 806 " --> pdb=" O VAL A 773 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL A1101 " --> pdb=" O LYS A 809 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N VAL A1070 " --> pdb=" O MET A1102 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N VAL A1104 " --> pdb=" O VAL A1070 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N LEU A1072 " --> pdb=" O VAL A1104 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N ASP A 827 " --> pdb=" O LEU A1071 " (cutoff:3.500A) removed outlier: 8.965A pdb=" N ASN A1073 " --> pdb=" O ASP A 827 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N TRP A 829 " --> pdb=" O ASN A1073 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N ARG A 857 " --> pdb=" O VAL A 828 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N GLU A 887 " --> pdb=" O ILE A 858 " (cutoff:3.500A) removed outlier: 7.575A pdb=" N THR A 860 " --> pdb=" O GLU A 887 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLU A 889 " --> pdb=" O THR A 860 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N ALA A 862 " --> pdb=" O GLU A 889 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N VAL A 891 " --> pdb=" O ALA A 862 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 285 through 288 Processing sheet with id= E, first strand: chain 'B' and resid 675 through 677 removed outlier: 6.579A pdb=" N ILE B 706 " --> pdb=" O VAL B 676 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N PHE B 741 " --> pdb=" O VAL B 707 " (cutoff:3.500A) removed outlier: 8.352A pdb=" N SER B 709 " --> pdb=" O PHE B 741 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N GLN B 743 " --> pdb=" O SER B 709 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N LEU B 711 " --> pdb=" O GLN B 743 " (cutoff:3.500A) removed outlier: 6.378A pdb=" N VAL B 745 " --> pdb=" O LEU B 711 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'B' and resid 770 through 773 removed outlier: 6.509A pdb=" N ALA B 804 " --> pdb=" O VAL B 771 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N VAL B 773 " --> pdb=" O ALA B 804 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N LEU B 806 " --> pdb=" O VAL B 773 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N VAL B1101 " --> pdb=" O LYS B 809 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N VAL B1070 " --> pdb=" O MET B1102 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N VAL B1104 " --> pdb=" O VAL B1070 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N LEU B1072 " --> pdb=" O VAL B1104 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N ASP B 827 " --> pdb=" O LEU B1071 " (cutoff:3.500A) removed outlier: 8.965A pdb=" N ASN B1073 " --> pdb=" O ASP B 827 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N TRP B 829 " --> pdb=" O ASN B1073 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N ARG B 857 " --> pdb=" O VAL B 828 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N GLU B 887 " --> pdb=" O ILE B 858 " (cutoff:3.500A) removed outlier: 7.575A pdb=" N THR B 860 " --> pdb=" O GLU B 887 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLU B 889 " --> pdb=" O THR B 860 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N ALA B 862 " --> pdb=" O GLU B 889 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N VAL B 891 " --> pdb=" O ALA B 862 " (cutoff:3.500A) 384 hydrogen bonds defined for protein. 1116 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: 4.26 Time building geometry restraints manager: 6.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 4016 1.33 - 1.45: 2756 1.45 - 1.57: 8082 1.57 - 1.69: 16 1.69 - 1.81: 186 Bond restraints: 15056 Sorted by residual: bond pdb=" OG1 TPO A 906 " pdb=" P TPO A 906 " ideal model delta sigma weight residual 1.717 1.605 0.112 2.00e-02 2.50e+03 3.11e+01 bond pdb=" OG1 TPO B 906 " pdb=" P TPO B 906 " ideal model delta sigma weight residual 1.717 1.605 0.112 2.00e-02 2.50e+03 3.11e+01 bond pdb=" C ARG B 671 " pdb=" N PRO B 672 " ideal model delta sigma weight residual 1.332 1.389 -0.057 1.12e-02 7.97e+03 2.55e+01 bond pdb=" C ARG A 671 " pdb=" N PRO A 672 " ideal model delta sigma weight residual 1.332 1.389 -0.057 1.12e-02 7.97e+03 2.55e+01 bond pdb=" OG1 TPO A1007 " pdb=" P TPO A1007 " ideal model delta sigma weight residual 1.717 1.618 0.099 2.00e-02 2.50e+03 2.46e+01 ... (remaining 15051 not shown) Histogram of bond angle deviations from ideal: 98.31 - 106.30: 396 106.30 - 114.29: 8780 114.29 - 122.29: 8942 122.29 - 130.28: 2216 130.28 - 138.28: 100 Bond angle restraints: 20434 Sorted by residual: angle pdb=" C ARG B 671 " pdb=" N PRO B 672 " pdb=" CA PRO B 672 " ideal model delta sigma weight residual 119.98 114.21 5.77 1.16e+00 7.43e-01 2.48e+01 angle pdb=" C ARG A 671 " pdb=" N PRO A 672 " pdb=" CA PRO A 672 " ideal model delta sigma weight residual 119.98 114.21 5.77 1.16e+00 7.43e-01 2.48e+01 angle pdb=" C ALA A 329 " pdb=" N THR A 330 " pdb=" CA THR A 330 " ideal model delta sigma weight residual 122.82 129.73 -6.91 1.42e+00 4.96e-01 2.37e+01 angle pdb=" C ALA B 329 " pdb=" N THR B 330 " pdb=" CA THR B 330 " ideal model delta sigma weight residual 122.82 129.73 -6.91 1.42e+00 4.96e-01 2.37e+01 angle pdb=" N VAL A1054 " pdb=" CA VAL A1054 " pdb=" C VAL A1054 " ideal model delta sigma weight residual 112.12 108.06 4.06 8.40e-01 1.42e+00 2.33e+01 ... (remaining 20429 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.36: 7844 17.36 - 34.73: 790 34.73 - 52.09: 160 52.09 - 69.46: 20 69.46 - 86.82: 14 Dihedral angle restraints: 8828 sinusoidal: 3480 harmonic: 5348 Sorted by residual: dihedral pdb=" CA ILE B 612 " pdb=" C ILE B 612 " pdb=" N CYS B 613 " pdb=" CA CYS B 613 " ideal model delta harmonic sigma weight residual 180.00 150.21 29.79 0 5.00e+00 4.00e-02 3.55e+01 dihedral pdb=" CA ILE A 612 " pdb=" C ILE A 612 " pdb=" N CYS A 613 " pdb=" CA CYS A 613 " ideal model delta harmonic sigma weight residual 180.00 150.21 29.79 0 5.00e+00 4.00e-02 3.55e+01 dihedral pdb=" CA CYS B 302 " pdb=" C CYS B 302 " pdb=" N ALA B 303 " pdb=" CA ALA B 303 " ideal model delta harmonic sigma weight residual 180.00 153.92 26.08 0 5.00e+00 4.00e-02 2.72e+01 ... (remaining 8825 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.081: 1960 0.081 - 0.162: 368 0.162 - 0.243: 42 0.243 - 0.325: 8 0.325 - 0.406: 2 Chirality restraints: 2380 Sorted by residual: chirality pdb=" C1 NAG C 2 " pdb=" O4 NAG C 1 " pdb=" C2 NAG C 2 " pdb=" O5 NAG C 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.18 -0.22 2.00e-02 2.50e+03 1.16e+02 chirality pdb=" C1 NAG F 2 " pdb=" O4 NAG F 1 " pdb=" C2 NAG F 2 " pdb=" O5 NAG F 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.18 -0.22 2.00e-02 2.50e+03 1.16e+02 chirality pdb=" CB TPO B1007 " pdb=" CA TPO B1007 " pdb=" OG1 TPO B1007 " pdb=" CG2 TPO B1007 " both_signs ideal model delta sigma weight residual False 2.48 2.08 0.41 2.00e-01 2.50e+01 4.12e+00 ... (remaining 2377 not shown) Planarity restraints: 2554 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 291 " -0.030 2.00e-02 2.50e+03 3.91e-02 1.91e+01 pdb=" CG ASN A 291 " 0.006 2.00e-02 2.50e+03 pdb=" OD1 ASN A 291 " 0.000 2.00e-02 2.50e+03 pdb=" ND2 ASN A 291 " 0.068 2.00e-02 2.50e+03 pdb=" C1 NAG C 1 " -0.045 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 291 " 0.030 2.00e-02 2.50e+03 3.91e-02 1.91e+01 pdb=" CG ASN B 291 " -0.006 2.00e-02 2.50e+03 pdb=" OD1 ASN B 291 " -0.000 2.00e-02 2.50e+03 pdb=" ND2 ASN B 291 " -0.068 2.00e-02 2.50e+03 pdb=" C1 NAG F 1 " 0.045 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLY A 663 " -0.051 5.00e-02 4.00e+02 7.63e-02 9.32e+00 pdb=" N PRO A 664 " 0.132 5.00e-02 4.00e+02 pdb=" CA PRO A 664 " -0.039 5.00e-02 4.00e+02 pdb=" CD PRO A 664 " -0.042 5.00e-02 4.00e+02 ... (remaining 2551 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.80: 4288 2.80 - 3.39: 14699 3.39 - 3.97: 25575 3.97 - 4.56: 37672 4.56 - 5.14: 54647 Nonbonded interactions: 136881 Sorted by model distance: nonbonded pdb=" O GLN A 673 " pdb=" O LEU A 704 " model vdw 2.216 3.040 nonbonded pdb=" O GLN B 673 " pdb=" O LEU B 704 " model vdw 2.216 3.040 nonbonded pdb=" OG SER A 151 " pdb=" CE2 PHE A 591 " model vdw 2.245 3.340 nonbonded pdb=" OG SER B 151 " pdb=" CE2 PHE B 591 " model vdw 2.245 3.340 nonbonded pdb=" O THR B 934 " pdb=" N GLU B 936 " model vdw 2.253 2.520 ... (remaining 136876 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians K 2 8.98 5 P 4 5.49 5 S 116 5.16 5 Cl 2 4.86 5 C 9452 2.51 5 N 2480 2.21 5 O 2688 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 2.110 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: 7.920 Check model and map are aligned: 0.240 Convert atoms to be neutral: 0.130 Process input model: 40.530 Find NCS groups from input model: 0.810 Set up NCS constraints: 0.100 Set refine NCS operators: 0.000 Set scattering table: 0.010 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:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7876 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 : 0.010 0.112 15056 Z= 0.632 Angle : 1.113 13.275 20434 Z= 0.603 Chirality : 0.066 0.406 2380 Planarity : 0.007 0.076 2546 Dihedral : 14.796 86.819 5398 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 1.52 % Allowed : 10.73 % Favored : 87.76 % Rotamer Outliers : 2.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -6.36 (0.12), residues: 1846 helix: -4.62 (0.07), residues: 938 sheet: -2.30 (0.38), residues: 160 loop : -3.92 (0.16), residues: 748 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 342 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 306 time to evaluate : 1.833 Fit side-chains outliers start: 36 outliers final: 12 residues processed: 334 average time/residue: 0.2623 time to fit residues: 129.2716 Evaluate side-chains 196 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 184 time to evaluate : 1.729 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.1418 time to fit residues: 5.3877 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 157 optimal weight: 3.9990 chunk 140 optimal weight: 3.9990 chunk 78 optimal weight: 4.9990 chunk 48 optimal weight: 0.7980 chunk 95 optimal weight: 1.9990 chunk 75 optimal weight: 3.9990 chunk 145 optimal weight: 2.9990 chunk 56 optimal weight: 0.9990 chunk 88 optimal weight: 0.9990 chunk 108 optimal weight: 3.9990 chunk 168 optimal weight: 2.9990 overall best weight: 1.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 73 GLN ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 338 ASN A 344 GLN A 419 ASN A 573 ASN A 579 GLN A 673 GLN A 688 HIS A 723 GLN A 778 ASN A 790 ASN A 848 HIS ** A 870 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1051 HIS B 73 GLN ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 338 ASN B 344 GLN B 419 ASN B 573 ASN B 579 GLN B 673 GLN B 688 HIS B 723 GLN B 778 ASN B 790 ASN B 848 HIS ** B 870 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1051 HIS Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.2436 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.040 15056 Z= 0.257 Angle : 0.730 12.553 20434 Z= 0.381 Chirality : 0.044 0.197 2380 Planarity : 0.005 0.056 2546 Dihedral : 6.132 46.166 2112 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.76 % Allowed : 11.16 % Favored : 88.08 % Rotamer Outliers : 1.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.81 (0.15), residues: 1846 helix: -3.05 (0.13), residues: 934 sheet: -1.76 (0.40), residues: 156 loop : -3.57 (0.18), residues: 756 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 196 time to evaluate : 1.720 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 26 outliers final: 16 residues processed: 216 average time/residue: 0.2340 time to fit residues: 78.8474 Evaluate side-chains 196 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 180 time to evaluate : 1.699 Switching outliers to nearest non-outliers outliers start: 16 outliers final: 0 residues processed: 16 average time/residue: 0.1295 time to fit residues: 6.1763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 93 optimal weight: 7.9990 chunk 52 optimal weight: 3.9990 chunk 140 optimal weight: 4.9990 chunk 115 optimal weight: 4.9990 chunk 46 optimal weight: 0.8980 chunk 169 optimal weight: 0.0670 chunk 182 optimal weight: 5.9990 chunk 150 optimal weight: 4.9990 chunk 167 optimal weight: 5.9990 chunk 57 optimal weight: 0.6980 chunk 135 optimal weight: 3.9990 overall best weight: 1.9322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 723 GLN ** A 870 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1057 ASN ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 723 GLN ** B 870 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 931 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1057 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8076 moved from start: 0.3293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.040 15056 Z= 0.284 Angle : 0.697 11.601 20434 Z= 0.359 Chirality : 0.044 0.164 2380 Planarity : 0.005 0.054 2546 Dihedral : 5.741 47.975 2112 Min Nonbonded Distance : 2.163 Molprobity Statistics. All-atom Clashscore : 9.94 Ramachandran Plot: Outliers : 0.65 % Allowed : 11.81 % Favored : 87.54 % Rotamer Outliers : 3.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.64 (0.18), residues: 1846 helix: -1.95 (0.15), residues: 920 sheet: -1.37 (0.42), residues: 160 loop : -3.18 (0.20), residues: 766 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 194 time to evaluate : 1.654 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 54 outliers final: 26 residues processed: 228 average time/residue: 0.2220 time to fit residues: 80.4011 Evaluate side-chains 198 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 172 time to evaluate : 1.797 Switching outliers to nearest non-outliers outliers start: 26 outliers final: 0 residues processed: 26 average time/residue: 0.1449 time to fit residues: 9.1437 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 167 optimal weight: 3.9990 chunk 127 optimal weight: 0.1980 chunk 87 optimal weight: 7.9990 chunk 18 optimal weight: 3.9990 chunk 80 optimal weight: 0.2980 chunk 113 optimal weight: 2.9990 chunk 169 optimal weight: 2.9990 chunk 179 optimal weight: 9.9990 chunk 88 optimal weight: 0.0370 chunk 160 optimal weight: 0.9980 chunk 48 optimal weight: 0.9990 overall best weight: 0.5060 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 723 GLN A 870 GLN ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 723 GLN B 870 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8022 moved from start: 0.3578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.040 15056 Z= 0.160 Angle : 0.645 10.961 20434 Z= 0.321 Chirality : 0.041 0.157 2380 Planarity : 0.004 0.054 2546 Dihedral : 5.419 43.185 2112 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 8.82 Ramachandran Plot: Outliers : 0.54 % Allowed : 9.97 % Favored : 89.49 % Rotamer Outliers : 0.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -3.13 (0.19), residues: 1846 helix: -1.47 (0.16), residues: 918 sheet: -1.27 (0.43), residues: 160 loop : -2.96 (0.21), residues: 768 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 210 time to evaluate : 1.794 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 14 outliers final: 10 residues processed: 224 average time/residue: 0.2198 time to fit residues: 78.3712 Evaluate side-chains 184 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 174 time to evaluate : 1.729 Switching outliers to nearest non-outliers outliers start: 10 outliers final: 0 residues processed: 10 average time/residue: 0.1281 time to fit residues: 4.7915 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 149 optimal weight: 0.9990 chunk 102 optimal weight: 3.9990 chunk 2 optimal weight: 0.0050 chunk 133 optimal weight: 1.9990 chunk 74 optimal weight: 4.9990 chunk 153 optimal weight: 3.9990 chunk 124 optimal weight: 2.9990 chunk 0 optimal weight: 8.9990 chunk 91 optimal weight: 3.9990 chunk 161 optimal weight: 2.9990 chunk 45 optimal weight: 0.5980 overall best weight: 1.3200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 723 GLN ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 723 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8068 moved from start: 0.3817 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.049 15056 Z= 0.221 Angle : 0.642 10.709 20434 Z= 0.323 Chirality : 0.042 0.159 2380 Planarity : 0.004 0.053 2546 Dihedral : 5.284 42.726 2112 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 8.79 Ramachandran Plot: Outliers : 0.54 % Allowed : 11.05 % Favored : 88.41 % Rotamer Outliers : 1.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.19), residues: 1846 helix: -1.05 (0.17), residues: 916 sheet: -1.16 (0.44), residues: 160 loop : -2.83 (0.22), residues: 770 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 191 time to evaluate : 1.765 Fit side-chains revert: symmetry clash outliers start: 22 outliers final: 14 residues processed: 201 average time/residue: 0.2315 time to fit residues: 73.4487 Evaluate side-chains 186 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 172 time to evaluate : 1.672 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 0 residues processed: 14 average time/residue: 0.1444 time to fit residues: 5.8452 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 60 optimal weight: 3.9990 chunk 161 optimal weight: 3.9990 chunk 35 optimal weight: 0.9980 chunk 105 optimal weight: 3.9990 chunk 44 optimal weight: 0.7980 chunk 179 optimal weight: 9.9990 chunk 149 optimal weight: 0.9980 chunk 83 optimal weight: 7.9990 chunk 14 optimal weight: 0.0370 chunk 59 optimal weight: 0.0000 chunk 94 optimal weight: 0.0770 overall best weight: 0.3820 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 723 GLN ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 723 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8020 moved from start: 0.3993 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.038 15056 Z= 0.147 Angle : 0.611 10.441 20434 Z= 0.302 Chirality : 0.041 0.156 2380 Planarity : 0.003 0.055 2546 Dihedral : 5.063 39.381 2112 Min Nonbonded Distance : 2.216 Molprobity Statistics. All-atom Clashscore : 7.87 Ramachandran Plot: Outliers : 0.54 % Allowed : 9.86 % Favored : 89.60 % Rotamer Outliers : 0.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.19), residues: 1846 helix: -0.78 (0.17), residues: 938 sheet: -1.07 (0.44), residues: 160 loop : -2.83 (0.22), residues: 748 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 189 time to evaluate : 1.793 Fit side-chains outliers start: 14 outliers final: 2 residues processed: 203 average time/residue: 0.2278 time to fit residues: 72.6209 Evaluate side-chains 173 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 171 time to evaluate : 1.830 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.1721 time to fit residues: 3.0193 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 173 optimal weight: 7.9990 chunk 20 optimal weight: 0.7980 chunk 102 optimal weight: 0.9990 chunk 131 optimal weight: 0.8980 chunk 101 optimal weight: 0.6980 chunk 151 optimal weight: 5.9990 chunk 100 optimal weight: 0.6980 chunk 179 optimal weight: 10.0000 chunk 112 optimal weight: 2.9990 chunk 109 optimal weight: 2.9990 chunk 82 optimal weight: 7.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8038 moved from start: 0.4184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.035 15056 Z= 0.170 Angle : 0.634 12.257 20434 Z= 0.312 Chirality : 0.043 0.319 2380 Planarity : 0.003 0.053 2546 Dihedral : 4.953 39.441 2112 Min Nonbonded Distance : 2.208 Molprobity Statistics. All-atom Clashscore : 8.65 Ramachandran Plot: Outliers : 0.54 % Allowed : 10.08 % Favored : 89.38 % Rotamer Outliers : 1.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.08 (0.20), residues: 1846 helix: -0.37 (0.17), residues: 926 sheet: -0.91 (0.45), residues: 158 loop : -2.78 (0.22), residues: 762 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 182 time to evaluate : 3.216 Fit side-chains outliers start: 26 outliers final: 14 residues processed: 204 average time/residue: 0.2875 time to fit residues: 91.5678 Evaluate side-chains 179 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 165 time to evaluate : 1.913 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 0 residues processed: 14 average time/residue: 0.1897 time to fit residues: 7.8617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 110 optimal weight: 0.2980 chunk 71 optimal weight: 3.9990 chunk 107 optimal weight: 0.0060 chunk 54 optimal weight: 0.0470 chunk 35 optimal weight: 0.0870 chunk 34 optimal weight: 2.9990 chunk 113 optimal weight: 0.0870 chunk 122 optimal weight: 8.9990 chunk 88 optimal weight: 0.9990 chunk 16 optimal weight: 2.9990 chunk 140 optimal weight: 3.9990 overall best weight: 0.1050 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 527 HIS ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 527 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7986 moved from start: 0.4383 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.037 15056 Z= 0.145 Angle : 0.616 10.959 20434 Z= 0.302 Chirality : 0.042 0.375 2380 Planarity : 0.003 0.055 2546 Dihedral : 4.812 37.259 2112 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 7.87 Ramachandran Plot: Outliers : 0.54 % Allowed : 9.59 % Favored : 89.87 % Rotamer Outliers : 0.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -1.87 (0.20), residues: 1846 helix: -0.14 (0.18), residues: 930 sheet: -0.82 (0.45), residues: 156 loop : -2.77 (0.22), residues: 760 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 191 time to evaluate : 1.756 Fit side-chains outliers start: 8 outliers final: 2 residues processed: 195 average time/residue: 0.2622 time to fit residues: 80.1092 Evaluate side-chains 173 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 171 time to evaluate : 1.776 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.1830 time to fit residues: 2.9806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 163 optimal weight: 4.9990 chunk 171 optimal weight: 5.9990 chunk 156 optimal weight: 1.9990 chunk 167 optimal weight: 1.9990 chunk 100 optimal weight: 0.9980 chunk 72 optimal weight: 0.8980 chunk 131 optimal weight: 0.0670 chunk 51 optimal weight: 4.9990 chunk 150 optimal weight: 5.9990 chunk 158 optimal weight: 3.9990 chunk 166 optimal weight: 0.9980 overall best weight: 0.9920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8043 moved from start: 0.4469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.035 15056 Z= 0.188 Angle : 0.631 11.589 20434 Z= 0.312 Chirality : 0.043 0.321 2380 Planarity : 0.004 0.055 2546 Dihedral : 4.775 39.475 2112 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.54 % Allowed : 9.75 % Favored : 89.71 % Rotamer Outliers : 0.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.51 (0.20), residues: 1846 helix: 0.22 (0.18), residues: 908 sheet: -0.49 (0.46), residues: 148 loop : -2.64 (0.22), residues: 790 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 176 time to evaluate : 1.761 Fit side-chains outliers start: 15 outliers final: 5 residues processed: 182 average time/residue: 0.2353 time to fit residues: 66.9058 Evaluate side-chains 179 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 174 time to evaluate : 1.696 Switching outliers to nearest non-outliers outliers start: 5 outliers final: 0 residues processed: 5 average time/residue: 0.1506 time to fit residues: 3.7253 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 109 optimal weight: 3.9990 chunk 176 optimal weight: 0.0470 chunk 107 optimal weight: 10.0000 chunk 83 optimal weight: 0.0980 chunk 122 optimal weight: 0.0170 chunk 185 optimal weight: 6.9990 chunk 170 optimal weight: 0.9990 chunk 147 optimal weight: 8.9990 chunk 15 optimal weight: 0.9980 chunk 113 optimal weight: 0.9980 chunk 90 optimal weight: 6.9990 overall best weight: 0.4316 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8009 moved from start: 0.4578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.036 15056 Z= 0.149 Angle : 0.647 15.047 20434 Z= 0.314 Chirality : 0.043 0.374 2380 Planarity : 0.004 0.052 2546 Dihedral : 4.723 37.809 2112 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.43 % Allowed : 9.48 % Favored : 90.09 % Rotamer Outliers : 0.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.53 (0.20), residues: 1846 helix: 0.26 (0.18), residues: 914 sheet: -0.86 (0.45), residues: 158 loop : -2.69 (0.22), residues: 774 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3692 Ramachandran restraints generated. 1846 Oldfield, 0 Emsley, 1846 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 191 time to evaluate : 1.817 Fit side-chains outliers start: 5 outliers final: 1 residues processed: 193 average time/residue: 0.2366 time to fit residues: 71.3971 Evaluate side-chains 173 residues out of total 1576 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 172 time to evaluate : 1.795 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.1299 time to fit residues: 2.6706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 186 random chunks: chunk 117 optimal weight: 0.9990 chunk 157 optimal weight: 1.9990 chunk 45 optimal weight: 0.8980 chunk 136 optimal weight: 0.5980 chunk 21 optimal weight: 0.0970 chunk 41 optimal weight: 1.9990 chunk 147 optimal weight: 4.9990 chunk 61 optimal weight: 0.8980 chunk 151 optimal weight: 4.9990 chunk 18 optimal weight: 3.9990 chunk 27 optimal weight: 0.8980 overall best weight: 0.6778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 110 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3543 r_free = 0.3543 target = 0.098825 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3166 r_free = 0.3166 target = 0.076803 restraints weight = 32089.858| |-----------------------------------------------------------------------------| r_work (start): 0.3157 rms_B_bonded: 3.22 r_work: 0.3035 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8270 moved from start: 0.4680 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.036 15056 Z= 0.167 Angle : 0.647 14.366 20434 Z= 0.314 Chirality : 0.043 0.368 2380 Planarity : 0.004 0.056 2546 Dihedral : 4.690 38.382 2112 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 7.84 Ramachandran Plot: Outliers : 0.43 % Allowed : 9.80 % Favored : 89.76 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.41 (0.20), residues: 1846 helix: 0.40 (0.18), residues: 898 sheet: -0.85 (0.45), residues: 158 loop : -2.61 (0.21), residues: 790 =============================================================================== Job complete usr+sys time: 3026.80 seconds wall clock time: 55 minutes 57.85 seconds (3357.85 seconds total)