Starting phenix.real_space_refine on Sun Mar 24 06:20:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zwh_14998/03_2024/7zwh_14998_neut_trim.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zwh_14998/03_2024/7zwh_14998.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/7zwh_14998/03_2024/7zwh_14998.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zwh_14998/03_2024/7zwh_14998.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zwh_14998/03_2024/7zwh_14998_neut_trim.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7zwh_14998/03_2024/7zwh_14998_neut_trim.pdb" } resolution = 3.2 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= 0.003 sd= 0.027 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: 6 Type Number sf(0) Gaussians Ca 6 9.91 5 S 272 5.16 5 C 12862 2.51 5 N 3570 2.21 5 O 4020 1.98 5 H 19501 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "D GLU 333": "OE1" <-> "OE2" Residue "D PHE 830": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 1087": "OD1" <-> "OD2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 40231 Number of models: 1 Model: "" Number of chains: 8 Chain: "D" Number of atoms: 16768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1131, 16768 Classifications: {'peptide': 1131} Link IDs: {'PCIS': 2, 'PTRANS': 58, 'TRANS': 1070} Chain breaks: 2 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TRP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "E" Number of atoms: 16765 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1131, 16765 Classifications: {'peptide': 1131} Link IDs: {'PCIS': 2, 'PTRANS': 58, 'TRANS': 1070} Chain breaks: 2 Unresolved non-hydrogen bonds: 17 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'TRP:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "G" Number of atoms: 3251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 3251 Classifications: {'peptide': 199} Modifications used: {'NH2': 1} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 3251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 199, 3251 Classifications: {'peptide': 199} Modifications used: {'NH2': 1} Link IDs: {'PTRANS': 8, 'TRANS': 190} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 2 Chain: "A" 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: "B" 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: "D" Number of atoms: 59 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 59 Unusual residues: {' CA': 3, 'NAG': 4} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "E" Number of atoms: 59 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 59 Unusual residues: {' CA': 3, 'NAG': 4} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Time building chain proxies: 17.34, per 1000 atoms: 0.43 Number of scatterers: 40231 At special positions: 0 Unit cell: (176.023, 127.679, 172.304, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Ca 6 19.99 S 272 16.00 O 4020 8.00 N 3570 7.00 C 12862 6.00 H 19501 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=110, symmetry=0 Simple disulfide: pdb=" SG CYS D 35 " - pdb=" SG CYS D 162 " distance=2.03 Simple disulfide: pdb=" SG CYS D 57 " - pdb=" SG CYS D 200 " distance=2.03 Simple disulfide: pdb=" SG CYS D 65 " - pdb=" SG CYS D 159 " distance=2.03 Simple disulfide: pdb=" SG CYS D 210 " - pdb=" SG CYS D 255 " distance=2.03 Simple disulfide: pdb=" SG CYS D 225 " - pdb=" SG CYS D 250 " distance=2.03 Simple disulfide: pdb=" SG CYS D 237 " - pdb=" SG CYS D 275 " distance=2.03 Simple disulfide: pdb=" SG CYS D 257 " - pdb=" SG CYS D 263 " distance=2.03 Simple disulfide: pdb=" SG CYS D 265 " - pdb=" SG CYS D 291 " distance=2.03 Simple disulfide: pdb=" SG CYS D 295 " - pdb=" SG CYS D 329 " distance=2.03 Simple disulfide: pdb=" SG CYS D 304 " - pdb=" SG CYS D 325 " distance=2.03 Simple disulfide: pdb=" SG CYS D 308 " - pdb=" SG CYS D 321 " distance=2.04 Simple disulfide: pdb=" SG CYS D 312 " - pdb=" SG CYS D 348 " distance=2.03 Simple disulfide: pdb=" SG CYS D 331 " - pdb=" SG CYS D 342 " distance=2.03 Simple disulfide: pdb=" SG CYS D 350 " - pdb=" SG CYS D 372 " distance=2.03 Simple disulfide: pdb=" SG CYS D 367 " - pdb=" SG CYS D 384 " distance=2.03 Simple disulfide: pdb=" SG CYS D 370 " - pdb=" SG CYS D 379 " distance=2.03 Simple disulfide: pdb=" SG CYS D 388 " - pdb=" SG CYS D 524 " distance=2.03 Simple disulfide: pdb=" SG CYS D 410 " - pdb=" SG CYS D 559 " distance=2.03 Simple disulfide: pdb=" SG CYS D 418 " - pdb=" SG CYS D 521 " distance=2.03 Simple disulfide: pdb=" SG CYS D 432 " - pdb=" SG CYS D 440 " distance=2.03 Simple disulfide: pdb=" SG CYS D 570 " - pdb=" SG CYS D 613 " distance=2.03 Simple disulfide: pdb=" SG CYS D 584 " - pdb=" SG CYS D 608 " distance=2.03 Simple disulfide: pdb=" SG CYS D 595 " - pdb=" SG CYS D 633 " distance=2.03 Simple disulfide: pdb=" SG CYS D 615 " - pdb=" SG CYS D 621 " distance=2.03 Simple disulfide: pdb=" SG CYS D 623 " - pdb=" SG CYS D 648 " distance=2.03 Simple disulfide: pdb=" SG CYS D 652 " - pdb=" SG CYS D 687 " distance=2.03 Simple disulfide: pdb=" SG CYS D 661 " - pdb=" SG CYS D 683 " distance=2.03 Simple disulfide: pdb=" SG CYS D 665 " - pdb=" SG CYS D 679 " distance=2.03 Simple disulfide: pdb=" SG CYS D 669 " - pdb=" SG CYS D 707 " distance=2.03 Simple disulfide: pdb=" SG CYS D 689 " - pdb=" SG CYS D 701 " distance=2.02 Simple disulfide: pdb=" SG CYS D 709 " - pdb=" SG CYS D 731 " distance=2.02 Simple disulfide: pdb=" SG CYS D 729 " - pdb=" SG CYS D 738 " distance=2.03 Simple disulfide: pdb=" SG CYS D 776 " - pdb=" SG CYS D 804 " distance=2.03 Simple disulfide: pdb=" SG CYS D 788 " - pdb=" SG CYS D 799 " distance=2.04 Simple disulfide: pdb=" SG CYS D 792 " - pdb=" SG CYS D 827 " distance=2.03 Simple disulfide: pdb=" SG CYS D 810 " - pdb=" SG CYS D 821 " distance=2.03 Simple disulfide: pdb=" SG CYS D 829 " - pdb=" SG CYS D 851 " distance=2.03 Simple disulfide: pdb=" SG CYS D 846 " - pdb=" SG CYS D 863 " distance=2.03 Simple disulfide: pdb=" SG CYS D 849 " - pdb=" SG CYS D 858 " distance=2.03 Simple disulfide: pdb=" SG CYS D 867 " - pdb=" SG CYS D 996 " distance=2.02 Simple disulfide: pdb=" SG CYS D 889 " - pdb=" SG CYS D1031 " distance=2.03 Simple disulfide: pdb=" SG CYS D 898 " - pdb=" SG CYS D 993 " distance=2.03 Simple disulfide: pdb=" SG CYS D 914 " - pdb=" SG CYS D 921 " distance=2.03 Simple disulfide: pdb=" SG CYS D1046 " - pdb=" SG CYS D1089 " distance=2.03 Simple disulfide: pdb=" SG CYS D1060 " - pdb=" SG CYS D1084 " distance=2.03 Simple disulfide: pdb=" SG CYS D1071 " - pdb=" SG CYS D1111 " distance=2.03 Simple disulfide: pdb=" SG CYS D1091 " - pdb=" SG CYS D1099 " distance=2.03 Simple disulfide: pdb=" SG CYS D1097 " - pdb=" SG CYS E1097 " distance=2.03 Simple disulfide: pdb=" SG CYS D1101 " - pdb=" SG CYS D1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D1130 " - pdb=" SG CYS D1173 " distance=2.03 Simple disulfide: pdb=" SG CYS D1142 " - pdb=" SG CYS E1142 " distance=2.03 Simple disulfide: pdb=" SG CYS D1149 " - pdb=" SG CYS D1169 " distance=2.03 Simple disulfide: pdb=" SG CYS D1153 " - pdb=" SG CYS D1165 " distance=2.03 Simple disulfide: pdb=" SG CYS D1157 " - pdb=" SG CYS D1196 " distance=2.03 Simple disulfide: pdb=" SG CYS D1177 " - pdb=" SG CYS D1190 " distance=2.03 Simple disulfide: pdb=" SG CYS E 35 " - pdb=" SG CYS E 162 " distance=2.03 Simple disulfide: pdb=" SG CYS E 57 " - pdb=" SG CYS E 200 " distance=2.03 Simple disulfide: pdb=" SG CYS E 65 " - pdb=" SG CYS E 159 " distance=2.03 Simple disulfide: pdb=" SG CYS E 210 " - pdb=" SG CYS E 255 " distance=2.03 Simple disulfide: pdb=" SG CYS E 225 " - pdb=" SG CYS E 250 " distance=2.03 Simple disulfide: pdb=" SG CYS E 237 " - pdb=" SG CYS E 275 " distance=2.02 Simple disulfide: pdb=" SG CYS E 257 " - pdb=" SG CYS E 263 " distance=2.03 Simple disulfide: pdb=" SG CYS E 265 " - pdb=" SG CYS E 291 " distance=2.03 Simple disulfide: pdb=" SG CYS E 295 " - pdb=" SG CYS E 329 " distance=2.03 Simple disulfide: pdb=" SG CYS E 304 " - pdb=" SG CYS E 325 " distance=2.04 Simple disulfide: pdb=" SG CYS E 308 " - pdb=" SG CYS E 321 " distance=2.03 Simple disulfide: pdb=" SG CYS E 312 " - pdb=" SG CYS E 348 " distance=2.03 Simple disulfide: pdb=" SG CYS E 331 " - pdb=" SG CYS E 342 " distance=2.03 Simple disulfide: pdb=" SG CYS E 350 " - pdb=" SG CYS E 372 " distance=2.03 Simple disulfide: pdb=" SG CYS E 367 " - pdb=" SG CYS E 384 " distance=2.03 Simple disulfide: pdb=" SG CYS E 370 " - pdb=" SG CYS E 379 " distance=2.03 Simple disulfide: pdb=" SG CYS E 388 " - pdb=" SG CYS E 524 " distance=2.03 Simple disulfide: pdb=" SG CYS E 410 " - pdb=" SG CYS E 559 " distance=2.03 Simple disulfide: pdb=" SG CYS E 418 " - pdb=" SG CYS E 521 " distance=2.03 Simple disulfide: pdb=" SG CYS E 432 " - pdb=" SG CYS E 440 " distance=2.03 Simple disulfide: pdb=" SG CYS E 570 " - pdb=" SG CYS E 613 " distance=2.03 Simple disulfide: pdb=" SG CYS E 584 " - pdb=" SG CYS E 608 " distance=2.03 Simple disulfide: pdb=" SG CYS E 595 " - pdb=" SG CYS E 633 " distance=2.03 Simple disulfide: pdb=" SG CYS E 615 " - pdb=" SG CYS E 621 " distance=2.03 Simple disulfide: pdb=" SG CYS E 623 " - pdb=" SG CYS E 648 " distance=2.02 Simple disulfide: pdb=" SG CYS E 652 " - pdb=" SG CYS E 687 " distance=2.03 Simple disulfide: pdb=" SG CYS E 661 " - pdb=" SG CYS E 683 " distance=2.03 Simple disulfide: pdb=" SG CYS E 665 " - pdb=" SG CYS E 679 " distance=2.03 Simple disulfide: pdb=" SG CYS E 669 " - pdb=" SG CYS E 707 " distance=2.04 Simple disulfide: pdb=" SG CYS E 689 " - pdb=" SG CYS E 701 " distance=2.03 Simple disulfide: pdb=" SG CYS E 709 " - pdb=" SG CYS E 731 " distance=2.03 Simple disulfide: pdb=" SG CYS E 729 " - pdb=" SG CYS E 738 " distance=2.03 Simple disulfide: pdb=" SG CYS E 776 " - pdb=" SG CYS E 804 " distance=2.03 Simple disulfide: pdb=" SG CYS E 788 " - pdb=" SG CYS E 799 " distance=2.03 Simple disulfide: pdb=" SG CYS E 792 " - pdb=" SG CYS E 827 " distance=2.03 Simple disulfide: pdb=" SG CYS E 810 " - pdb=" SG CYS E 821 " distance=2.03 Simple disulfide: pdb=" SG CYS E 829 " - pdb=" SG CYS E 851 " distance=2.03 Simple disulfide: pdb=" SG CYS E 846 " - pdb=" SG CYS E 863 " distance=2.03 Simple disulfide: pdb=" SG CYS E 849 " - pdb=" SG CYS E 858 " distance=2.03 Simple disulfide: pdb=" SG CYS E 867 " - pdb=" SG CYS E 996 " distance=2.02 Simple disulfide: pdb=" SG CYS E 889 " - pdb=" SG CYS E1031 " distance=2.03 Simple disulfide: pdb=" SG CYS E 898 " - pdb=" SG CYS E 993 " distance=2.03 Simple disulfide: pdb=" SG CYS E 914 " - pdb=" SG CYS E 921 " distance=2.03 Simple disulfide: pdb=" SG CYS E1046 " - pdb=" SG CYS E1089 " distance=2.03 Simple disulfide: pdb=" SG CYS E1060 " - pdb=" SG CYS E1084 " distance=2.03 Simple disulfide: pdb=" SG CYS E1071 " - pdb=" SG CYS E1111 " distance=2.03 Simple disulfide: pdb=" SG CYS E1091 " - pdb=" SG CYS E1099 " distance=2.03 Simple disulfide: pdb=" SG CYS E1101 " - pdb=" SG CYS E1126 " distance=2.03 Simple disulfide: pdb=" SG CYS E1130 " - pdb=" SG CYS E1173 " distance=2.03 Simple disulfide: pdb=" SG CYS E1149 " - pdb=" SG CYS E1169 " distance=2.03 Simple disulfide: pdb=" SG CYS E1153 " - pdb=" SG CYS E1165 " distance=2.03 Simple disulfide: pdb=" SG CYS E1157 " - pdb=" SG CYS E1196 " distance=2.03 Simple disulfide: pdb=" SG CYS E1177 " - pdb=" SG CYS E1190 " distance=2.03 Simple disulfide: pdb=" SG CYS G1272 " - pdb=" SG CYS G1458 " distance=2.04 Simple disulfide: pdb=" SG CYS H1272 " - pdb=" SG CYS H1458 " 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 A 1 " - " NAG A 2 " " NAG A 2 " - " BMA A 3 " " NAG B 1 " - " NAG B 2 " " NAG B 2 " - " BMA B 3 " NAG-ASN " NAG A 1 " - " ASN D 99 " " NAG B 1 " - " ASN E 99 " " NAG D1202 " - " ASN D1147 " " NAG E1202 " - " ASN E1147 " " NAG E1204 " - " ASN E 666 " Time building additional restraints: 35.33 Conformation dependent library (CDL) restraints added in 4.0 seconds 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4936 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 38 sheets defined 23.9% alpha, 10.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.28 Creating SS restraints... Processing helix chain 'D' and resid 151 through 155 Processing helix chain 'D' and resid 183 through 190 Processing helix chain 'D' and resid 223 through 230 Processing helix chain 'D' and resid 231 through 236 Processing helix chain 'D' and resid 243 through 257 removed outlier: 4.103A pdb=" N GLU D 256 " --> pdb=" O LYS D 252 " (cutoff:3.500A) Processing helix chain 'D' and resid 264 through 279 Processing helix chain 'D' and resid 346 through 348 No H-bonds generated for 'chain 'D' and resid 346 through 348' Processing helix chain 'D' and resid 513 through 517 Processing helix chain 'D' and resid 531 through 536 removed outlier: 3.538A pdb=" N ASP D 534 " --> pdb=" O GLN D 531 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N PHE D 535 " --> pdb=" O GLY D 532 " (cutoff:3.500A) Processing helix chain 'D' and resid 545 through 553 removed outlier: 3.763A pdb=" N TRP D 553 " --> pdb=" O PHE D 549 " (cutoff:3.500A) Processing helix chain 'D' and resid 568 through 575 Proline residue: D 574 - end of helix Processing helix chain 'D' and resid 576 through 585 Processing helix chain 'D' and resid 586 through 591 Proline residue: D 590 - end of helix Processing helix chain 'D' and resid 592 through 597 removed outlier: 4.039A pdb=" N ARG D 597 " --> pdb=" O GLU D 593 " (cutoff:3.500A) Processing helix chain 'D' and resid 601 through 615 Processing helix chain 'D' and resid 617 through 637 Processing helix chain 'D' and resid 668 through 674 Processing helix chain 'D' and resid 985 through 989 Processing helix chain 'D' and resid 1003 through 1007 removed outlier: 4.222A pdb=" N LEU D1007 " --> pdb=" O ASN D1004 " (cutoff:3.500A) Processing helix chain 'D' and resid 1017 through 1024 removed outlier: 3.517A pdb=" N PHE D1021 " --> pdb=" O ASP D1017 " (cutoff:3.500A) Processing helix chain 'D' and resid 1043 through 1048 removed outlier: 3.929A pdb=" N ASN D1048 " --> pdb=" O ALA D1044 " (cutoff:3.500A) Processing helix chain 'D' and resid 1050 through 1060 Processing helix chain 'D' and resid 1061 through 1064 Processing helix chain 'D' and resid 1065 through 1073 removed outlier: 4.052A pdb=" N ASP D1070 " --> pdb=" O ASP D1066 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N CYS D1071 " --> pdb=" O VAL D1067 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LYS D1073 " --> pdb=" O GLN D1069 " (cutoff:3.500A) Processing helix chain 'D' and resid 1077 through 1086 Processing helix chain 'D' and resid 1097 through 1114 removed outlier: 3.957A pdb=" N THR D1103 " --> pdb=" O CYS D1099 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ILE D1104 " --> pdb=" O PHE D1100 " (cutoff:3.500A) Processing helix chain 'D' and resid 1130 through 1134 removed outlier: 3.944A pdb=" N ASN D1134 " --> pdb=" O CYS D1130 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 1130 through 1134' Processing helix chain 'E' and resid 152 through 155 Processing helix chain 'E' and resid 183 through 190 Processing helix chain 'E' and resid 223 through 225 No H-bonds generated for 'chain 'E' and resid 223 through 225' Processing helix chain 'E' and resid 226 through 231 Processing helix chain 'E' and resid 231 through 236 removed outlier: 3.578A pdb=" N ARG E 236 " --> pdb=" O SER E 232 " (cutoff:3.500A) Processing helix chain 'E' and resid 243 through 257 Processing helix chain 'E' and resid 260 through 263 Processing helix chain 'E' and resid 264 through 278 Processing helix chain 'E' and resid 513 through 517 Processing helix chain 'E' and resid 531 through 536 removed outlier: 3.951A pdb=" N PHE E 535 " --> pdb=" O GLY E 532 " (cutoff:3.500A) Processing helix chain 'E' and resid 545 through 553 removed outlier: 3.507A pdb=" N PHE E 549 " --> pdb=" O ARG E 545 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N TRP E 553 " --> pdb=" O PHE E 549 " (cutoff:3.500A) Processing helix chain 'E' and resid 568 through 572 Processing helix chain 'E' and resid 573 through 575 No H-bonds generated for 'chain 'E' and resid 573 through 575' Processing helix chain 'E' and resid 576 through 584 Processing helix chain 'E' and resid 589 through 591 No H-bonds generated for 'chain 'E' and resid 589 through 591' Processing helix chain 'E' and resid 592 through 597 removed outlier: 4.197A pdb=" N ARG E 597 " --> pdb=" O GLU E 593 " (cutoff:3.500A) Processing helix chain 'E' and resid 601 through 613 Processing helix chain 'E' and resid 617 through 635 Processing helix chain 'E' and resid 669 through 674 Processing helix chain 'E' and resid 791 through 796 removed outlier: 3.809A pdb=" N ASP E 796 " --> pdb=" O CYS E 792 " (cutoff:3.500A) Processing helix chain 'E' and resid 825 through 827 No H-bonds generated for 'chain 'E' and resid 825 through 827' Processing helix chain 'E' and resid 985 through 989 Processing helix chain 'E' and resid 1003 through 1008 removed outlier: 3.545A pdb=" N ASP E1006 " --> pdb=" O GLN E1003 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LEU E1007 " --> pdb=" O ASN E1004 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N THR E1008 " --> pdb=" O ASN E1005 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1003 through 1008' Processing helix chain 'E' and resid 1017 through 1025 removed outlier: 3.630A pdb=" N SER E1024 " --> pdb=" O ASP E1020 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N TRP E1025 " --> pdb=" O PHE E1021 " (cutoff:3.500A) Processing helix chain 'E' and resid 1050 through 1060 Processing helix chain 'E' and resid 1061 through 1064 Processing helix chain 'E' and resid 1065 through 1075 removed outlier: 4.250A pdb=" N ASP E1070 " --> pdb=" O ASP E1066 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N CYS E1071 " --> pdb=" O VAL E1067 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS E1073 " --> pdb=" O GLN E1069 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU E1074 " --> pdb=" O ASP E1070 " (cutoff:3.500A) Processing helix chain 'E' and resid 1077 through 1086 Processing helix chain 'E' and resid 1097 through 1114 removed outlier: 4.215A pdb=" N CYS E1101 " --> pdb=" O CYS E1097 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N THR E1103 " --> pdb=" O CYS E1099 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N HIS E1114 " --> pdb=" O VAL E1110 " (cutoff:3.500A) Processing helix chain 'E' and resid 1130 through 1134 Processing helix chain 'E' and resid 1192 through 1196 Processing helix chain 'G' and resid 1289 through 1305 Processing helix chain 'G' and resid 1336 through 1346 Processing helix chain 'G' and resid 1356 through 1367 Processing helix chain 'G' and resid 1390 through 1394 Processing helix chain 'G' and resid 1396 through 1407 Processing helix chain 'G' and resid 1426 through 1431 Processing helix chain 'G' and resid 1443 through 1460 removed outlier: 4.084A pdb=" N GLU G1447 " --> pdb=" O VAL G1443 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLN G1448 " --> pdb=" O ASP G1444 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N ASP G1451 " --> pdb=" O GLU G1447 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU G1452 " --> pdb=" O GLN G1448 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU G1460 " --> pdb=" O TYR G1456 " (cutoff:3.500A) Processing helix chain 'H' and resid 1289 through 1305 Processing helix chain 'H' and resid 1336 through 1346 Processing helix chain 'H' and resid 1356 through 1367 Processing helix chain 'H' and resid 1390 through 1394 Processing helix chain 'H' and resid 1396 through 1407 Processing helix chain 'H' and resid 1426 through 1431 Processing helix chain 'H' and resid 1443 through 1460 removed outlier: 4.084A pdb=" N GLU H1447 " --> pdb=" O VAL H1443 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLN H1448 " --> pdb=" O ASP H1444 " (cutoff:3.500A) removed outlier: 5.009A pdb=" N ASP H1451 " --> pdb=" O GLU H1447 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N GLU H1452 " --> pdb=" O GLN H1448 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LEU H1460 " --> pdb=" O TYR H1456 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'D' and resid 42 through 44 Processing sheet with id=AA2, first strand: chain 'D' and resid 59 through 62 removed outlier: 6.808A pdb=" N ILE D 72 " --> pdb=" O LEU D 61 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N SER D 83 " --> pdb=" O ASP D 75 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N GLN D 77 " --> pdb=" O ARG D 81 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N ARG D 81 " --> pdb=" O GLN D 77 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 119 through 122 Processing sheet with id=AA4, first strand: chain 'D' and resid 302 through 305 removed outlier: 4.048A pdb=" N CYS D 304 " --> pdb=" O VAL D 326 " (cutoff:3.500A) removed outlier: 5.676A pdb=" N VAL D 326 " --> pdb=" O CYS D 304 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 335 through 337 Processing sheet with id=AA6, first strand: chain 'D' and resid 350 through 352 Processing sheet with id=AA7, first strand: chain 'D' and resid 386 through 387 Processing sheet with id=AA8, first strand: chain 'D' and resid 411 through 413 removed outlier: 6.561A pdb=" N VAL D 426 " --> pdb=" O VAL D 444 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N VAL D 444 " --> pdb=" O VAL D 426 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N GLU D 428 " --> pdb=" O ARG D 442 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 722 through 724 removed outlier: 3.840A pdb=" N THR D 727 " --> pdb=" O ASP D 724 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N MET D 728 " --> pdb=" O THR D 739 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 829 through 831 Processing sheet with id=AB2, first strand: chain 'D' and resid 841 through 844 Processing sheet with id=AB3, first strand: chain 'D' and resid 865 through 868 Processing sheet with id=AB4, first strand: chain 'D' and resid 874 through 876 Processing sheet with id=AB5, first strand: chain 'D' and resid 892 through 895 Processing sheet with id=AB6, first strand: chain 'D' and resid 911 through 912 removed outlier: 3.737A pdb=" N LYS D 922 " --> pdb=" O LYS D 912 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 936 through 937 Processing sheet with id=AB8, first strand: chain 'D' and resid 1135 through 1136 Processing sheet with id=AB9, first strand: chain 'D' and resid 1144 through 1147 Processing sheet with id=AC1, first strand: chain 'E' and resid 43 through 44 Processing sheet with id=AC2, first strand: chain 'E' and resid 59 through 60 removed outlier: 5.969A pdb=" N GLN E 77 " --> pdb=" O ARG E 81 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N ARG E 81 " --> pdb=" O GLN E 77 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'E' and resid 120 through 122 Processing sheet with id=AC4, first strand: chain 'E' and resid 336 through 337 Processing sheet with id=AC5, first strand: chain 'E' and resid 350 through 351 Processing sheet with id=AC6, first strand: chain 'E' and resid 370 through 373 Processing sheet with id=AC7, first strand: chain 'E' and resid 411 through 416 removed outlier: 7.129A pdb=" N ILE E 425 " --> pdb=" O LEU E 414 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N VAL E 426 " --> pdb=" O VAL E 444 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N VAL E 444 " --> pdb=" O VAL E 426 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N GLU E 428 " --> pdb=" O ARG E 442 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'E' and resid 465 through 466 Processing sheet with id=AC9, first strand: chain 'E' and resid 483 through 484 removed outlier: 3.620A pdb=" N GLN E 483 " --> pdb=" O ARG E 491 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'E' and resid 728 through 729 removed outlier: 3.587A pdb=" N MET E 728 " --> pdb=" O THR E 739 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 814 through 815 removed outlier: 3.517A pdb=" N VAL E 815 " --> pdb=" O VAL E 822 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'E' and resid 829 through 830 Processing sheet with id=AD4, first strand: chain 'E' and resid 841 through 842 Processing sheet with id=AD5, first strand: chain 'E' and resid 866 through 868 Processing sheet with id=AD6, first strand: chain 'E' and resid 874 through 876 Processing sheet with id=AD7, first strand: chain 'E' and resid 892 through 895 removed outlier: 3.530A pdb=" N VAL E 894 " --> pdb=" O ILE E 907 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 911 through 912 removed outlier: 3.525A pdb=" N LYS E 922 " --> pdb=" O LYS E 912 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 1145 through 1147 Processing sheet with id=AE1, first strand: chain 'G' and resid 1325 through 1329 removed outlier: 4.060A pdb=" N GLU G1320 " --> pdb=" O HIS G1326 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N VAL G1318 " --> pdb=" O TYR G1328 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU G1282 " --> pdb=" O VAL G1319 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR G1321 " --> pdb=" O LEU G1282 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ASP G1277 " --> pdb=" O ILE G1380 " (cutoff:3.500A) removed outlier: 8.165A pdb=" N LEU G1382 " --> pdb=" O ASP G1277 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N VAL G1279 " --> pdb=" O LEU G1382 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N LEU G1384 " --> pdb=" O VAL G1279 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N LEU G1281 " --> pdb=" O LEU G1384 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N ARG G1379 " --> pdb=" O ILE G1410 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 1325 through 1329 removed outlier: 4.059A pdb=" N GLU H1320 " --> pdb=" O HIS H1326 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N VAL H1318 " --> pdb=" O TYR H1328 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU H1282 " --> pdb=" O VAL H1319 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR H1321 " --> pdb=" O LEU H1282 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ASP H1277 " --> pdb=" O ILE H1380 " (cutoff:3.500A) removed outlier: 8.165A pdb=" N LEU H1382 " --> pdb=" O ASP H1277 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N VAL H1279 " --> pdb=" O LEU H1382 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N LEU H1384 " --> pdb=" O VAL H1279 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N LEU H1281 " --> pdb=" O LEU H1384 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N ARG H1379 " --> pdb=" O ILE H1410 " (cutoff:3.500A) 492 hydrogen bonds defined for protein. 1251 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: 16.49 Time building geometry restraints manager: 36.52 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 19497 1.04 - 1.24: 2784 1.24 - 1.44: 6318 1.44 - 1.64: 11750 1.64 - 1.84: 320 Bond restraints: 40669 Sorted by residual: bond pdb=" N SER E 31 " pdb=" CA SER E 31 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.98e+00 bond pdb=" N SER D 31 " pdb=" CA SER D 31 " ideal model delta sigma weight residual 1.458 1.490 -0.032 1.90e-02 2.77e+03 2.92e+00 bond pdb=" N SER E 31 " pdb=" H SER E 31 " ideal model delta sigma weight residual 0.860 0.890 -0.030 2.00e-02 2.50e+03 2.26e+00 bond pdb=" N SER D 31 " pdb=" H SER D 31 " ideal model delta sigma weight residual 0.860 0.890 -0.030 2.00e-02 2.50e+03 2.25e+00 bond pdb=" C1 NAG E1204 " pdb=" O5 NAG E1204 " ideal model delta sigma weight residual 1.406 1.432 -0.026 2.00e-02 2.50e+03 1.74e+00 ... (remaining 40664 not shown) Histogram of bond angle deviations from ideal: 72.23 - 84.59: 3 84.59 - 96.95: 0 96.95 - 109.30: 25440 109.30 - 121.66: 39651 121.66 - 134.02: 8164 Bond angle restraints: 73258 Sorted by residual: angle pdb=" N MET D 111 " pdb=" CA MET D 111 " pdb=" HA MET D 111 " ideal model delta sigma weight residual 110.00 72.23 37.77 3.00e+00 1.11e-01 1.58e+02 angle pdb=" C MET D 111 " pdb=" CA MET D 111 " pdb=" HA MET D 111 " ideal model delta sigma weight residual 110.00 78.04 31.96 3.00e+00 1.11e-01 1.13e+02 angle pdb=" CB MET D 111 " pdb=" CA MET D 111 " pdb=" HA MET D 111 " ideal model delta sigma weight residual 109.00 77.39 31.61 3.00e+00 1.11e-01 1.11e+02 angle pdb=" N MET D 111 " pdb=" CA MET D 111 " pdb=" C MET D 111 " ideal model delta sigma weight residual 109.81 119.31 -9.50 2.21e+00 2.05e-01 1.85e+01 angle pdb=" N GLU E 644 " pdb=" CA GLU E 644 " pdb=" C GLU E 644 " ideal model delta sigma weight residual 108.13 111.17 -3.04 9.00e-01 1.23e+00 1.14e+01 ... (remaining 73253 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.69: 17827 21.69 - 43.38: 1520 43.38 - 65.07: 425 65.07 - 86.76: 71 86.76 - 108.45: 22 Dihedral angle restraints: 19865 sinusoidal: 10937 harmonic: 8928 Sorted by residual: dihedral pdb=" CB CYS D 432 " pdb=" SG CYS D 432 " pdb=" SG CYS D 440 " pdb=" CB CYS D 440 " ideal model delta sinusoidal sigma weight residual -86.00 -173.73 87.73 1 1.00e+01 1.00e-02 9.22e+01 dihedral pdb=" CB CYS D1149 " pdb=" SG CYS D1149 " pdb=" SG CYS D1169 " pdb=" CB CYS D1169 " ideal model delta sinusoidal sigma weight residual 93.00 -179.56 -87.44 1 1.00e+01 1.00e-02 9.17e+01 dihedral pdb=" CB CYS E 312 " pdb=" SG CYS E 312 " pdb=" SG CYS E 348 " pdb=" CB CYS E 348 " ideal model delta sinusoidal sigma weight residual -86.00 1.42 -87.42 1 1.00e+01 1.00e-02 9.17e+01 ... (remaining 19862 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.092: 2981 0.092 - 0.185: 168 0.185 - 0.277: 2 0.277 - 0.369: 1 0.369 - 0.461: 1 Chirality restraints: 3153 Sorted by residual: chirality pdb=" CA MET D 111 " pdb=" N MET D 111 " pdb=" C MET D 111 " pdb=" CB MET D 111 " both_signs ideal model delta sigma weight residual False 2.51 2.05 0.46 2.00e-01 2.50e+01 5.32e+00 chirality pdb=" C1 NAG E1204 " pdb=" ND2 ASN E 666 " pdb=" C2 NAG E1204 " pdb=" O5 NAG E1204 " both_signs ideal model delta sigma weight residual False -2.40 -2.07 -0.33 2.00e-01 2.50e+01 2.75e+00 chirality pdb=" C5 BMA A 3 " pdb=" C4 BMA A 3 " pdb=" C6 BMA A 3 " pdb=" O5 BMA A 3 " both_signs ideal model delta sigma weight residual False -2.27 -2.54 0.27 2.00e-01 2.50e+01 1.80e+00 ... (remaining 3150 not shown) Planarity restraints: 6293 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP E 642 " 0.016 2.00e-02 2.50e+03 9.21e-03 3.39e+00 pdb=" CG TRP E 642 " -0.029 2.00e-02 2.50e+03 pdb=" CD1 TRP E 642 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TRP E 642 " 0.002 2.00e-02 2.50e+03 pdb=" NE1 TRP E 642 " -0.003 2.00e-02 2.50e+03 pdb=" CE2 TRP E 642 " -0.002 2.00e-02 2.50e+03 pdb=" CE3 TRP E 642 " 0.006 2.00e-02 2.50e+03 pdb=" CZ2 TRP E 642 " -0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP E 642 " -0.008 2.00e-02 2.50e+03 pdb=" CH2 TRP E 642 " -0.003 2.00e-02 2.50e+03 pdb=" HD1 TRP E 642 " 0.005 2.00e-02 2.50e+03 pdb=" HE1 TRP E 642 " 0.001 2.00e-02 2.50e+03 pdb=" HE3 TRP E 642 " -0.002 2.00e-02 2.50e+03 pdb=" HZ2 TRP E 642 " 0.003 2.00e-02 2.50e+03 pdb=" HZ3 TRP E 642 " 0.002 2.00e-02 2.50e+03 pdb=" HH2 TRP E 642 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C VAL D 702 " 0.030 5.00e-02 4.00e+02 4.46e-02 3.18e+00 pdb=" N PRO D 703 " -0.077 5.00e-02 4.00e+02 pdb=" CA PRO D 703 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO D 703 " 0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ARG G1426 " -0.008 2.00e-02 2.50e+03 1.61e-02 2.58e+00 pdb=" C ARG G1426 " 0.028 2.00e-02 2.50e+03 pdb=" O ARG G1426 " -0.010 2.00e-02 2.50e+03 pdb=" N LEU G1427 " -0.009 2.00e-02 2.50e+03 ... (remaining 6290 not shown) Histogram of nonbonded interaction distances: 1.50 - 2.12: 1420 2.12 - 2.74: 72789 2.74 - 3.36: 117313 3.36 - 3.98: 148190 3.98 - 4.60: 228637 Nonbonded interactions: 568349 Sorted by model distance: nonbonded pdb=" O THR E 668 " pdb=" H SER E 671 " model vdw 1.502 1.850 nonbonded pdb="HD21 ASN E 528 " pdb=" OD2 ASP E 533 " model vdw 1.508 1.850 nonbonded pdb=" OD1 ASP G1283 " pdb=" H SER G1285 " model vdw 1.526 1.850 nonbonded pdb=" OD1 ASP H1283 " pdb=" H SER H1285 " model vdw 1.526 1.850 nonbonded pdb=" O GLN D 890 " pdb=" H VAL D1027 " model vdw 1.549 1.850 ... (remaining 568344 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 'D' and (resid 31 through 394 or (resid 395 and (name N or name CA or nam \ e C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2 or name H or name HA or name HB2 or name HB3 or name HD1 or name HD2 or name \ HE1)) or resid 396 through 565 or (resid 566 and (name N or name CA or name C o \ r name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name NE2 o \ r name H or name HA or name HB2 or name HB3 or name HD2 or name HE1 or name HE2) \ ) or resid 567 through 665 or (resid 666 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name ND2 or name H or name HA or name H \ B2 or name HB3 or name HD21)) or resid 667 through 1046 or (resid 1047 and (name \ N or name CA or name C or name O or name CB or name CG or name ND1 or name CD2 \ or name CE1 or name NE2 or name H or name HA or name HB2 or name HB3 or name HD1 \ or name HD2 or name HE1)) or resid 1048 through 1197 or resid 1201 through 1207 \ )) selection = (chain 'E' and (resid 31 through 237 or (resid 238 and (name N or name CA or nam \ e C or name O or name CB or name CG or name ND1 or name CD2 or name CE1 or name \ NE2 or name H or name HA or name HB2 or name HB3 or name HD2 or name HE1 or name \ HE2)) or resid 239 through 1197 or resid 1201 through 1207)) } 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.360 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: 0.640 Extract box with map and model: 15.160 Check model and map are aligned: 0.600 Set scattering table: 0.370 Process input model: 127.630 Find NCS groups from input model: 1.690 Set up NCS constraints: 0.200 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 152.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7590 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 21168 Z= 0.231 Angle : 0.575 9.501 28678 Z= 0.293 Chirality : 0.042 0.461 3153 Planarity : 0.003 0.045 3772 Dihedral : 17.637 108.446 8038 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 12.58 Ramachandran Plot: Outliers : 0.08 % Allowed : 15.58 % Favored : 84.34 % Rotamer: Outliers : 0.26 % Allowed : 23.37 % Favored : 76.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.45 (0.16), residues: 2644 helix: 0.78 (0.25), residues: 462 sheet: -2.93 (0.25), residues: 406 loop : -2.08 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP E 642 HIS 0.005 0.001 HIS E 556 PHE 0.011 0.001 PHE E1100 TYR 0.010 0.001 TYR E 185 ARG 0.002 0.000 ARG D 507 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 157 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 151 time to evaluate : 3.499 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 280 MET cc_start: 0.8353 (tmm) cc_final: 0.8019 (tmm) REVERT: E 771 MET cc_start: -0.0491 (ptt) cc_final: -0.0775 (tmm) outliers start: 6 outliers final: 3 residues processed: 156 average time/residue: 0.6786 time to fit residues: 169.3293 Evaluate side-chains 119 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 116 time to evaluate : 3.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 660 GLN Chi-restraints excluded: chain D residue 1156 THR Chi-restraints excluded: chain E residue 286 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 222 optimal weight: 8.9990 chunk 200 optimal weight: 8.9990 chunk 111 optimal weight: 20.0000 chunk 68 optimal weight: 9.9990 chunk 134 optimal weight: 5.9990 chunk 106 optimal weight: 30.0000 chunk 206 optimal weight: 9.9990 chunk 80 optimal weight: 1.9990 chunk 125 optimal weight: 9.9990 chunk 154 optimal weight: 9.9990 chunk 239 optimal weight: 9.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 303 GLN D 890 GLN ** E 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7721 moved from start: 0.1198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 21168 Z= 0.288 Angle : 0.613 8.478 28678 Z= 0.318 Chirality : 0.041 0.439 3153 Planarity : 0.004 0.046 3772 Dihedral : 6.749 65.844 3187 Min Nonbonded Distance : 1.841 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.11 % Allowed : 15.96 % Favored : 83.93 % Rotamer: Outliers : 2.25 % Allowed : 23.81 % Favored : 73.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.63 (0.16), residues: 2644 helix: 0.27 (0.24), residues: 494 sheet: -2.90 (0.25), residues: 430 loop : -2.16 (0.14), residues: 1720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP E 642 HIS 0.015 0.001 HIS E 556 PHE 0.018 0.001 PHE H1397 TYR 0.020 0.001 TYR D 185 ARG 0.003 0.000 ARG D 545 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 169 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 117 time to evaluate : 3.372 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 280 MET cc_start: 0.8409 (tmm) cc_final: 0.7970 (tmm) REVERT: E 771 MET cc_start: 0.0134 (ptt) cc_final: -0.0390 (tmm) REVERT: E 800 MET cc_start: 0.4544 (OUTLIER) cc_final: 0.3819 (ttm) outliers start: 52 outliers final: 30 residues processed: 161 average time/residue: 0.7116 time to fit residues: 188.8618 Evaluate side-chains 143 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 112 time to evaluate : 3.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ASP Chi-restraints excluded: chain D residue 47 ASP Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 800 MET Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1315 ARG Chi-restraints excluded: chain G residue 1385 MET Chi-restraints excluded: chain G residue 1444 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Chi-restraints excluded: chain H residue 1315 ARG Chi-restraints excluded: chain H residue 1444 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 133 optimal weight: 0.8980 chunk 74 optimal weight: 8.9990 chunk 199 optimal weight: 10.0000 chunk 163 optimal weight: 9.9990 chunk 66 optimal weight: 3.9990 chunk 240 optimal weight: 4.9990 chunk 259 optimal weight: 10.0000 chunk 213 optimal weight: 9.9990 chunk 238 optimal weight: 30.0000 chunk 81 optimal weight: 6.9990 chunk 192 optimal weight: 20.0000 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1158 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7741 moved from start: 0.1557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 21168 Z= 0.219 Angle : 0.563 7.597 28678 Z= 0.290 Chirality : 0.040 0.436 3153 Planarity : 0.003 0.044 3772 Dihedral : 5.660 57.779 3183 Min Nonbonded Distance : 1.847 Molprobity Statistics. All-atom Clashscore : 14.26 Ramachandran Plot: Outliers : 0.15 % Allowed : 14.71 % Favored : 85.14 % Rotamer: Outliers : 1.91 % Allowed : 24.76 % Favored : 73.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.51 (0.16), residues: 2644 helix: 0.33 (0.24), residues: 486 sheet: -2.77 (0.24), residues: 422 loop : -2.08 (0.14), residues: 1736 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 642 HIS 0.003 0.001 HIS E 817 PHE 0.015 0.001 PHE H1299 TYR 0.015 0.001 TYR E 185 ARG 0.002 0.000 ARG G1341 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 157 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 113 time to evaluate : 3.213 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 280 MET cc_start: 0.8873 (ppp) cc_final: 0.8602 (ppp) REVERT: E 83 SER cc_start: 0.8924 (OUTLIER) cc_final: 0.8565 (m) REVERT: E 280 MET cc_start: 0.8413 (tmm) cc_final: 0.8039 (tmm) REVERT: E 771 MET cc_start: 0.0258 (ptt) cc_final: -0.0336 (tmm) REVERT: E 800 MET cc_start: 0.4449 (ttm) cc_final: 0.3920 (ttm) outliers start: 44 outliers final: 34 residues processed: 150 average time/residue: 0.6686 time to fit residues: 160.6603 Evaluate side-chains 146 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 111 time to evaluate : 3.313 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 348 CYS Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 654 LYS Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 1009 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 310 ARG Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 237 optimal weight: 20.0000 chunk 180 optimal weight: 9.9990 chunk 124 optimal weight: 9.9990 chunk 26 optimal weight: 10.0000 chunk 114 optimal weight: 10.0000 chunk 161 optimal weight: 9.9990 chunk 241 optimal weight: 3.9990 chunk 255 optimal weight: 20.0000 chunk 125 optimal weight: 10.0000 chunk 228 optimal weight: 9.9990 chunk 68 optimal weight: 8.9990 overall best weight: 8.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 176 GLN D 483 GLN D 911 ASN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E1154 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.2523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 21168 Z= 0.352 Angle : 0.646 8.643 28678 Z= 0.337 Chirality : 0.040 0.420 3153 Planarity : 0.004 0.052 3772 Dihedral : 5.344 45.918 3183 Min Nonbonded Distance : 1.820 Molprobity Statistics. All-atom Clashscore : 18.35 Ramachandran Plot: Outliers : 0.11 % Allowed : 17.10 % Favored : 82.79 % Rotamer: Outliers : 3.04 % Allowed : 24.24 % Favored : 72.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.90 (0.16), residues: 2644 helix: -0.13 (0.23), residues: 492 sheet: -2.84 (0.24), residues: 420 loop : -2.35 (0.14), residues: 1732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP D 642 HIS 0.004 0.001 HIS D 831 PHE 0.022 0.002 PHE H1299 TYR 0.019 0.002 TYR D 185 ARG 0.003 0.000 ARG E 945 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 179 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 109 time to evaluate : 3.440 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 466 MET cc_start: 0.8930 (ttp) cc_final: 0.8710 (mtp) REVERT: E 771 MET cc_start: 0.0925 (ptt) cc_final: 0.0147 (tmm) REVERT: E 800 MET cc_start: 0.3956 (ttm) cc_final: 0.3526 (ttm) outliers start: 70 outliers final: 49 residues processed: 167 average time/residue: 0.6612 time to fit residues: 178.4303 Evaluate side-chains 153 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 104 time to evaluate : 3.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ASP Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 435 ASP Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 654 LYS Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 1009 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1088 THR Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1165 CYS Chi-restraints excluded: chain D residue 1184 ASP Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 75 ASP Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 380 SER Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 978 LEU Chi-restraints excluded: chain E residue 1055 MET Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1444 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 212 optimal weight: 5.9990 chunk 144 optimal weight: 10.0000 chunk 3 optimal weight: 0.9980 chunk 190 optimal weight: 0.9990 chunk 105 optimal weight: 9.9990 chunk 217 optimal weight: 10.0000 chunk 176 optimal weight: 8.9990 chunk 0 optimal weight: 20.0000 chunk 130 optimal weight: 0.0570 chunk 229 optimal weight: 10.0000 chunk 64 optimal weight: 9.9990 overall best weight: 3.4104 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7827 moved from start: 0.2619 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 21168 Z= 0.177 Angle : 0.549 7.590 28678 Z= 0.282 Chirality : 0.040 0.421 3153 Planarity : 0.004 0.050 3772 Dihedral : 5.016 43.093 3183 Min Nonbonded Distance : 1.846 Molprobity Statistics. All-atom Clashscore : 15.21 Ramachandran Plot: Outliers : 0.11 % Allowed : 13.99 % Favored : 85.89 % Rotamer: Outliers : 2.34 % Allowed : 24.76 % Favored : 72.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.57 (0.16), residues: 2644 helix: 0.34 (0.24), residues: 484 sheet: -2.86 (0.24), residues: 446 loop : -2.09 (0.15), residues: 1714 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 199 HIS 0.004 0.001 HIS E 556 PHE 0.018 0.001 PHE H1299 TYR 0.016 0.001 TYR E 185 ARG 0.003 0.000 ARG H1341 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 160 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 106 time to evaluate : 3.227 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 83 SER cc_start: 0.9042 (OUTLIER) cc_final: 0.8729 (m) REVERT: E 466 MET cc_start: 0.8884 (ttp) cc_final: 0.8660 (mtp) REVERT: E 771 MET cc_start: 0.0768 (ptt) cc_final: -0.0014 (tmm) REVERT: E 800 MET cc_start: 0.4449 (ttm) cc_final: 0.3873 (ttm) outliers start: 54 outliers final: 43 residues processed: 153 average time/residue: 0.6648 time to fit residues: 164.8634 Evaluate side-chains 150 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 106 time to evaluate : 3.356 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 418 CYS Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 729 CYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 971 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1055 MET Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1174 HIS Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 310 ARG Chi-restraints excluded: chain E residue 321 CYS Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 347 GLU Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 615 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 1093 SER Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1271 TYR Chi-restraints excluded: chain H residue 1277 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 85 optimal weight: 8.9990 chunk 229 optimal weight: 10.0000 chunk 50 optimal weight: 9.9990 chunk 149 optimal weight: 10.0000 chunk 62 optimal weight: 8.9990 chunk 255 optimal weight: 20.0000 chunk 212 optimal weight: 9.9990 chunk 118 optimal weight: 8.9990 chunk 21 optimal weight: 9.9990 chunk 84 optimal weight: 5.9990 chunk 134 optimal weight: 20.0000 overall best weight: 8.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 556 HIS E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 moved from start: 0.3152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 21168 Z= 0.342 Angle : 0.615 8.271 28678 Z= 0.322 Chirality : 0.040 0.411 3153 Planarity : 0.004 0.053 3772 Dihedral : 5.052 42.577 3183 Min Nonbonded Distance : 1.816 Molprobity Statistics. All-atom Clashscore : 18.62 Ramachandran Plot: Outliers : 0.11 % Allowed : 16.34 % Favored : 83.55 % Rotamer: Outliers : 3.25 % Allowed : 24.07 % Favored : 72.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.83 (0.16), residues: 2644 helix: -0.01 (0.23), residues: 492 sheet: -2.79 (0.25), residues: 406 loop : -2.35 (0.14), residues: 1746 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 642 HIS 0.005 0.001 HIS E 817 PHE 0.017 0.002 PHE H1299 TYR 0.017 0.002 TYR D 185 ARG 0.003 0.000 ARG E 68 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 177 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 102 time to evaluate : 3.640 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 1055 MET cc_start: 0.8592 (OUTLIER) cc_final: 0.8346 (mmm) REVERT: D 1093 SER cc_start: 0.7691 (OUTLIER) cc_final: 0.6598 (p) REVERT: E 83 SER cc_start: 0.9123 (OUTLIER) cc_final: 0.8820 (m) REVERT: E 771 MET cc_start: 0.0942 (ptt) cc_final: 0.0298 (tmm) REVERT: E 800 MET cc_start: 0.4109 (ttm) cc_final: 0.3365 (ttm) outliers start: 75 outliers final: 62 residues processed: 166 average time/residue: 0.6277 time to fit residues: 170.4146 Evaluate side-chains 164 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 99 time to evaluate : 3.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ASP Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 418 CYS Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 654 LYS Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 729 CYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 971 SER Chi-restraints excluded: chain D residue 1009 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1048 ASN Chi-restraints excluded: chain D residue 1055 MET Chi-restraints excluded: chain D residue 1088 THR Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1093 SER Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1165 CYS Chi-restraints excluded: chain D residue 1174 HIS Chi-restraints excluded: chain D residue 1187 LEU Chi-restraints excluded: chain E residue 75 ASP Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 321 CYS Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 347 GLU Chi-restraints excluded: chain E residue 380 SER Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 581 GLU Chi-restraints excluded: chain E residue 615 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 663 THR Chi-restraints excluded: chain E residue 704 LYS Chi-restraints excluded: chain E residue 728 MET Chi-restraints excluded: chain E residue 978 LEU Chi-restraints excluded: chain E residue 1051 MET Chi-restraints excluded: chain E residue 1093 SER Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1306 ARG Chi-restraints excluded: chain G residue 1396 ASN Chi-restraints excluded: chain G residue 1444 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 246 optimal weight: 30.0000 chunk 28 optimal weight: 3.9990 chunk 145 optimal weight: 20.0000 chunk 186 optimal weight: 20.0000 chunk 144 optimal weight: 0.4980 chunk 215 optimal weight: 20.0000 chunk 142 optimal weight: 10.0000 chunk 254 optimal weight: 10.0000 chunk 159 optimal weight: 9.9990 chunk 155 optimal weight: 10.0000 chunk 117 optimal weight: 7.9990 overall best weight: 6.4990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 556 HIS E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 817 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7896 moved from start: 0.3339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 21168 Z= 0.239 Angle : 0.566 9.098 28678 Z= 0.292 Chirality : 0.040 0.419 3153 Planarity : 0.004 0.051 3772 Dihedral : 4.940 43.471 3183 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 16.32 Ramachandran Plot: Outliers : 0.11 % Allowed : 14.64 % Favored : 85.25 % Rotamer: Outliers : 2.82 % Allowed : 24.41 % Favored : 72.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.67 (0.16), residues: 2644 helix: 0.23 (0.24), residues: 492 sheet: -2.82 (0.24), residues: 422 loop : -2.22 (0.14), residues: 1730 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 199 HIS 0.007 0.001 HIS E 817 PHE 0.015 0.001 PHE H1299 TYR 0.016 0.001 TYR E 185 ARG 0.002 0.000 ARG E 826 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 166 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 101 time to evaluate : 3.104 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 800 MET cc_start: 0.4408 (ttm) cc_final: 0.4000 (ttm) outliers start: 65 outliers final: 59 residues processed: 155 average time/residue: 0.6865 time to fit residues: 170.3709 Evaluate side-chains 159 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 100 time to evaluate : 3.372 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 418 CYS Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 729 CYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 971 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1055 MET Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1165 CYS Chi-restraints excluded: chain D residue 1174 HIS Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 75 ASP Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 285 TRP Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 310 ARG Chi-restraints excluded: chain E residue 321 CYS Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 347 GLU Chi-restraints excluded: chain E residue 380 SER Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 581 GLU Chi-restraints excluded: chain E residue 615 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 663 THR Chi-restraints excluded: chain E residue 704 LYS Chi-restraints excluded: chain E residue 728 MET Chi-restraints excluded: chain E residue 978 LEU Chi-restraints excluded: chain E residue 1051 MET Chi-restraints excluded: chain E residue 1055 MET Chi-restraints excluded: chain E residue 1093 SER Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1444 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1271 TYR Chi-restraints excluded: chain H residue 1277 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 157 optimal weight: 10.0000 chunk 101 optimal weight: 0.3980 chunk 151 optimal weight: 9.9990 chunk 76 optimal weight: 7.9990 chunk 49 optimal weight: 6.9990 chunk 161 optimal weight: 10.0000 chunk 173 optimal weight: 8.9990 chunk 125 optimal weight: 10.0000 chunk 23 optimal weight: 6.9990 chunk 200 optimal weight: 9.9990 chunk 231 optimal weight: 20.0000 overall best weight: 6.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 556 HIS E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7914 moved from start: 0.3645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 21168 Z= 0.253 Angle : 0.564 8.284 28678 Z= 0.292 Chirality : 0.040 0.399 3153 Planarity : 0.004 0.066 3772 Dihedral : 4.844 42.986 3183 Min Nonbonded Distance : 1.849 Molprobity Statistics. All-atom Clashscore : 17.04 Ramachandran Plot: Outliers : 0.15 % Allowed : 15.89 % Favored : 83.96 % Rotamer: Outliers : 2.99 % Allowed : 24.50 % Favored : 72.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.67 (0.16), residues: 2644 helix: 0.32 (0.24), residues: 492 sheet: -2.86 (0.24), residues: 420 loop : -2.24 (0.14), residues: 1732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 199 HIS 0.004 0.001 HIS E 556 PHE 0.021 0.001 PHE H1299 TYR 0.015 0.001 TYR E 185 ARG 0.005 0.000 ARG D 578 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 165 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 96 time to evaluate : 3.700 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 1087 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7637 (t0) REVERT: D 1093 SER cc_start: 0.7671 (OUTLIER) cc_final: 0.6554 (p) REVERT: E 800 MET cc_start: 0.4390 (ttm) cc_final: 0.4047 (ttm) outliers start: 69 outliers final: 60 residues processed: 156 average time/residue: 0.7247 time to fit residues: 182.7421 Evaluate side-chains 158 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 96 time to evaluate : 3.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ASP Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 729 CYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1055 MET Chi-restraints excluded: chain D residue 1087 ASP Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1093 SER Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1141 GLU Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1165 CYS Chi-restraints excluded: chain D residue 1174 HIS Chi-restraints excluded: chain E residue 75 ASP Chi-restraints excluded: chain E residue 83 SER Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 285 TRP Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 310 ARG Chi-restraints excluded: chain E residue 321 CYS Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 347 GLU Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 481 ARG Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 581 GLU Chi-restraints excluded: chain E residue 615 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 704 LYS Chi-restraints excluded: chain E residue 728 MET Chi-restraints excluded: chain E residue 978 LEU Chi-restraints excluded: chain E residue 1055 MET Chi-restraints excluded: chain E residue 1093 SER Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1396 ASN Chi-restraints excluded: chain G residue 1444 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 243 optimal weight: 20.0000 chunk 222 optimal weight: 3.9990 chunk 237 optimal weight: 30.0000 chunk 142 optimal weight: 8.9990 chunk 103 optimal weight: 5.9990 chunk 186 optimal weight: 20.0000 chunk 72 optimal weight: 30.0000 chunk 214 optimal weight: 0.8980 chunk 224 optimal weight: 6.9990 chunk 236 optimal weight: 7.9990 chunk 155 optimal weight: 10.0000 overall best weight: 5.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 556 HIS E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 moved from start: 0.3756 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 21168 Z= 0.212 Angle : 0.548 8.714 28678 Z= 0.282 Chirality : 0.040 0.402 3153 Planarity : 0.004 0.052 3772 Dihedral : 4.771 43.075 3183 Min Nonbonded Distance : 1.848 Molprobity Statistics. All-atom Clashscore : 15.90 Ramachandran Plot: Outliers : 0.11 % Allowed : 14.60 % Favored : 85.29 % Rotamer: Outliers : 2.86 % Allowed : 24.41 % Favored : 72.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.59 (0.16), residues: 2644 helix: 0.31 (0.23), residues: 504 sheet: -2.81 (0.24), residues: 426 loop : -2.17 (0.14), residues: 1714 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 199 HIS 0.004 0.001 HIS E 817 PHE 0.016 0.001 PHE H1299 TYR 0.016 0.001 TYR E 134 ARG 0.003 0.000 ARG D 578 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 164 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 98 time to evaluate : 3.549 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 800 MET cc_start: 0.3935 (ttm) cc_final: 0.3231 (ttm) outliers start: 66 outliers final: 60 residues processed: 155 average time/residue: 0.6832 time to fit residues: 170.3086 Evaluate side-chains 158 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 98 time to evaluate : 3.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 729 CYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 979 SER Chi-restraints excluded: chain D residue 1009 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1055 MET Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1165 CYS Chi-restraints excluded: chain D residue 1174 HIS Chi-restraints excluded: chain E residue 75 ASP Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 285 TRP Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 310 ARG Chi-restraints excluded: chain E residue 321 CYS Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 347 GLU Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 481 ARG Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 581 GLU Chi-restraints excluded: chain E residue 615 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 663 THR Chi-restraints excluded: chain E residue 704 LYS Chi-restraints excluded: chain E residue 978 LEU Chi-restraints excluded: chain E residue 1051 MET Chi-restraints excluded: chain E residue 1055 MET Chi-restraints excluded: chain E residue 1093 SER Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Chi-restraints excluded: chain H residue 1388 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 250 optimal weight: 10.0000 chunk 153 optimal weight: 0.0670 chunk 118 optimal weight: 9.9990 chunk 174 optimal weight: 9.9990 chunk 263 optimal weight: 20.0000 chunk 242 optimal weight: 10.0000 chunk 209 optimal weight: 6.9990 chunk 21 optimal weight: 9.9990 chunk 161 optimal weight: 10.0000 chunk 128 optimal weight: 1.9990 chunk 166 optimal weight: 8.9990 overall best weight: 5.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 556 HIS E 104 GLN ** E 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7920 moved from start: 0.3942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 21168 Z= 0.228 Angle : 0.552 8.813 28678 Z= 0.284 Chirality : 0.039 0.398 3153 Planarity : 0.004 0.053 3772 Dihedral : 4.729 42.960 3183 Min Nonbonded Distance : 1.850 Molprobity Statistics. All-atom Clashscore : 16.62 Ramachandran Plot: Outliers : 0.11 % Allowed : 15.24 % Favored : 84.64 % Rotamer: Outliers : 2.86 % Allowed : 24.37 % Favored : 72.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.63 (0.16), residues: 2644 helix: 0.32 (0.23), residues: 504 sheet: -2.81 (0.24), residues: 422 loop : -2.22 (0.14), residues: 1718 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 199 HIS 0.004 0.001 HIS D 817 PHE 0.013 0.001 PHE G1280 TYR 0.014 0.001 TYR E 185 ARG 0.003 0.000 ARG D 310 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5288 Ramachandran restraints generated. 2644 Oldfield, 0 Emsley, 2644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 221 is missing expected H atoms. Skipping. Residue MET 740 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Residue LEU 1275 is missing expected H atoms. Skipping. Residue THR 1381 is missing expected H atoms. Skipping. Evaluate side-chains 161 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 95 time to evaluate : 3.228 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 695 MET cc_start: 0.8127 (mmp) cc_final: 0.7884 (mmm) REVERT: E 715 ILE cc_start: 0.9259 (OUTLIER) cc_final: 0.8916 (mm) REVERT: E 800 MET cc_start: 0.4036 (ttm) cc_final: 0.3598 (ttm) outliers start: 66 outliers final: 64 residues processed: 153 average time/residue: 0.6706 time to fit residues: 163.9963 Evaluate side-chains 160 residues out of total 2316 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 95 time to evaluate : 3.329 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 41 ASP Chi-restraints excluded: chain D residue 106 ASP Chi-restraints excluded: chain D residue 134 TYR Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 287 ASP Chi-restraints excluded: chain D residue 325 CYS Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain D residue 400 ASP Chi-restraints excluded: chain D residue 440 CYS Chi-restraints excluded: chain D residue 499 GLN Chi-restraints excluded: chain D residue 704 LYS Chi-restraints excluded: chain D residue 722 PHE Chi-restraints excluded: chain D residue 729 CYS Chi-restraints excluded: chain D residue 799 CYS Chi-restraints excluded: chain D residue 867 CYS Chi-restraints excluded: chain D residue 921 CYS Chi-restraints excluded: chain D residue 979 SER Chi-restraints excluded: chain D residue 1009 SER Chi-restraints excluded: chain D residue 1031 CYS Chi-restraints excluded: chain D residue 1046 CYS Chi-restraints excluded: chain D residue 1055 MET Chi-restraints excluded: chain D residue 1091 CYS Chi-restraints excluded: chain D residue 1097 CYS Chi-restraints excluded: chain D residue 1153 CYS Chi-restraints excluded: chain D residue 1165 CYS Chi-restraints excluded: chain D residue 1174 HIS Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 75 ASP Chi-restraints excluded: chain E residue 78 ASN Chi-restraints excluded: chain E residue 209 SER Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 257 CYS Chi-restraints excluded: chain E residue 285 TRP Chi-restraints excluded: chain E residue 286 THR Chi-restraints excluded: chain E residue 299 MET Chi-restraints excluded: chain E residue 310 ARG Chi-restraints excluded: chain E residue 320 MET Chi-restraints excluded: chain E residue 321 CYS Chi-restraints excluded: chain E residue 325 CYS Chi-restraints excluded: chain E residue 347 GLU Chi-restraints excluded: chain E residue 380 SER Chi-restraints excluded: chain E residue 400 ASP Chi-restraints excluded: chain E residue 437 ASP Chi-restraints excluded: chain E residue 454 SER Chi-restraints excluded: chain E residue 467 ASP Chi-restraints excluded: chain E residue 481 ARG Chi-restraints excluded: chain E residue 537 THR Chi-restraints excluded: chain E residue 570 CYS Chi-restraints excluded: chain E residue 581 GLU Chi-restraints excluded: chain E residue 615 CYS Chi-restraints excluded: chain E residue 622 LEU Chi-restraints excluded: chain E residue 704 LYS Chi-restraints excluded: chain E residue 715 ILE Chi-restraints excluded: chain E residue 978 LEU Chi-restraints excluded: chain E residue 1055 MET Chi-restraints excluded: chain E residue 1093 SER Chi-restraints excluded: chain E residue 1165 CYS Chi-restraints excluded: chain E residue 1192 ASP Chi-restraints excluded: chain G residue 1268 HIS Chi-restraints excluded: chain G residue 1277 ASP Chi-restraints excluded: chain G residue 1396 ASN Chi-restraints excluded: chain G residue 1451 ASP Chi-restraints excluded: chain H residue 1268 HIS Chi-restraints excluded: chain H residue 1277 ASP Chi-restraints excluded: chain H residue 1388 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 264 random chunks: chunk 223 optimal weight: 6.9990 chunk 64 optimal weight: 6.9990 chunk 193 optimal weight: 8.9990 chunk 30 optimal weight: 10.0000 chunk 58 optimal weight: 10.0000 chunk 209 optimal weight: 9.9990 chunk 87 optimal weight: 4.9990 chunk 215 optimal weight: 0.0000 chunk 26 optimal weight: 2.9990 chunk 38 optimal weight: 8.9990 chunk 184 optimal weight: 20.0000 overall best weight: 4.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 556 HIS E 104 GLN ** E 156 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 = 0.3630 r_free = 0.3630 target = 0.050389 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.041650 restraints weight = 616763.641| |-----------------------------------------------------------------------------| r_work (start): 0.3281 rms_B_bonded: 6.19 r_work: 0.3145 rms_B_bonded: 5.70 restraints_weight: 2.0000 r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.4033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 21168 Z= 0.191 Angle : 0.537 8.482 28678 Z= 0.276 Chirality : 0.040 0.396 3153 Planarity : 0.004 0.052 3772 Dihedral : 4.649 42.960 3183 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 15.38 Ramachandran Plot: Outliers : 0.11 % Allowed : 14.11 % Favored : 85.78 % Rotamer: Outliers : 2.86 % Allowed : 24.33 % Favored : 72.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -2.43 (0.16), residues: 2644 helix: 0.58 (0.24), residues: 490 sheet: -2.69 (0.25), residues: 406 loop : -2.12 (0.14), residues: 1748 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 199 HIS 0.003 0.001 HIS E 556 PHE 0.012 0.001 PHE G1280 TYR 0.014 0.001 TYR E 185 ARG 0.003 0.000 ARG H1341 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6784.81 seconds wall clock time: 125 minutes 26.82 seconds (7526.82 seconds total)