Starting phenix.real_space_refine on Fri Sep 27 16:22:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ww7_21929/09_2024/6ww7_21929.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ww7_21929/09_2024/6ww7_21929.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ww7_21929/09_2024/6ww7_21929.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ww7_21929/09_2024/6ww7_21929.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ww7_21929/09_2024/6ww7_21929.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ww7_21929/09_2024/6ww7_21929.cif" } resolution = 3.4 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= 0.000 sd= 0.001 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 62 5.16 5 C 10610 2.51 5 N 2853 2.21 5 O 3051 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 96 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 16576 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 7347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 927, 7347 Classifications: {'peptide': 927} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PCIS': 3, 'PTRANS': 40, 'TRANS': 883} Chain breaks: 2 Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 10 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "B" Number of atoms: 2306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 281, 2306 Classifications: {'peptide': 281} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 276} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 1707 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1707 Classifications: {'peptide': 209} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 8, 'TRANS': 200} Chain breaks: 2 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "D" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 67 Classifications: {'peptide': 14} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 11} Link IDs: {'TRANS': 13} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 48 Unresolved non-hydrogen dihedrals: 14 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'UNK:plan-1': 14} Unresolved non-hydrogen planarities: 14 Chain: "E" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 795 Classifications: {'peptide': 101} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 97} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "F" Number of atoms: 774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 774 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 1, 'TRANS': 97} Chain: "G" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 884 Classifications: {'peptide': 111} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 101} Chain: "H" Number of atoms: 1462 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1462 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 8, 'TRANS': 173} Chain breaks: 2 Chain: "I" Number of atoms: 1150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1150 Classifications: {'peptide': 150} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 141} Chain breaks: 1 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 9.58, per 1000 atoms: 0.58 Number of scatterers: 16576 At special positions: 0 Unit cell: (94.468, 124.564, 213.18, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 62 16.00 O 3051 8.00 N 2853 7.00 C 10610 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 227 " - pdb=" SG CYS A 237 " distance=2.04 Simple disulfide: pdb=" SG CYS A 338 " - pdb=" SG CYS A 368 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " NAG-ASN " NAG A1001 " - " ASN A 370 " " NAG I 301 " - " ASN I 182 " " NAG J 1 " - " ASN A 818 " " NAG K 1 " - " ASN A 913 " Time building additional restraints: 4.02 Conformation dependent library (CDL) restraints added in 2.1 seconds 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3898 Finding SS restraints... Secondary structure from input PDB file: 55 helices and 23 sheets defined 33.0% alpha, 20.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.88 Creating SS restraints... Processing helix chain 'A' and resid 262 through 264 No H-bonds generated for 'chain 'A' and resid 262 through 264' Processing helix chain 'A' and resid 448 through 450 No H-bonds generated for 'chain 'A' and resid 448 through 450' Processing helix chain 'A' and resid 469 through 472 No H-bonds generated for 'chain 'A' and resid 469 through 472' Processing helix chain 'A' and resid 480 through 500 Processing helix chain 'A' and resid 656 through 665 Processing helix chain 'A' and resid 875 through 877 No H-bonds generated for 'chain 'A' and resid 875 through 877' Processing helix chain 'A' and resid 888 through 893 Processing helix chain 'A' and resid 906 through 908 No H-bonds generated for 'chain 'A' and resid 906 through 908' Processing helix chain 'A' and resid 962 through 992 removed outlier: 4.079A pdb=" N PHE A 970 " --> pdb=" O SER A 966 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ALA A 975 " --> pdb=" O GLY A 971 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ARG A 981 " --> pdb=" O MET A 977 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 24 removed outlier: 3.789A pdb=" N ASP B 17 " --> pdb=" O GLU B 13 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG B 23 " --> pdb=" O MET B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 41 removed outlier: 3.590A pdb=" N VAL B 36 " --> pdb=" O GLN B 32 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLU B 39 " --> pdb=" O GLU B 35 " (cutoff:3.500A) Processing helix chain 'B' and resid 52 through 66 Processing helix chain 'B' and resid 69 through 82 removed outlier: 4.557A pdb=" N PHE B 74 " --> pdb=" O ASP B 70 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU B 78 " --> pdb=" O PHE B 74 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU B 79 " --> pdb=" O CYS B 75 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLN B 82 " --> pdb=" O GLU B 78 " (cutoff:3.500A) Processing helix chain 'B' and resid 88 through 100 Processing helix chain 'B' and resid 104 through 116 removed outlier: 3.932A pdb=" N GLN B 108 " --> pdb=" O ASP B 104 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLU B 116 " --> pdb=" O ARG B 112 " (cutoff:3.500A) Processing helix chain 'B' and resid 121 through 133 removed outlier: 3.781A pdb=" N ILE B 128 " --> pdb=" O ARG B 124 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE B 130 " --> pdb=" O ARG B 126 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG B 131 " --> pdb=" O LYS B 127 " (cutoff:3.500A) Processing helix chain 'B' and resid 137 through 150 removed outlier: 3.749A pdb=" N ARG B 142 " --> pdb=" O VAL B 138 " (cutoff:3.500A) Processing helix chain 'B' and resid 155 through 167 removed outlier: 4.055A pdb=" N HIS B 159 " --> pdb=" O GLN B 155 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA B 162 " --> pdb=" O TRP B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 171 through 184 removed outlier: 3.538A pdb=" N ALA B 175 " --> pdb=" O TYR B 171 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N PHE B 176 " --> pdb=" O ALA B 172 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N CYS B 177 " --> pdb=" O LYS B 173 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N THR B 184 " --> pdb=" O GLU B 180 " (cutoff:3.500A) Processing helix chain 'B' and resid 189 through 202 Processing helix chain 'B' and resid 207 through 222 removed outlier: 3.768A pdb=" N LYS B 213 " --> pdb=" O GLU B 209 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU B 219 " --> pdb=" O PHE B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 226 through 241 Processing helix chain 'B' and resid 247 through 274 removed outlier: 3.701A pdb=" N GLN B 263 " --> pdb=" O TRP B 259 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN B 265 " --> pdb=" O ALA B 261 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N ARG B 266 " --> pdb=" O SER B 262 " (cutoff:3.500A) Processing helix chain 'B' and resid 280 through 288 removed outlier: 3.762A pdb=" N ALA B 284 " --> pdb=" O SER B 281 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N VAL B 285 " --> pdb=" O LEU B 282 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N GLU B 286 " --> pdb=" O LYS B 283 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 38 removed outlier: 3.900A pdb=" N VAL C 17 " --> pdb=" O ARG C 13 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N LEU C 18 " --> pdb=" O LEU C 14 " (cutoff:3.500A) Proline residue: C 19 - end of helix removed outlier: 3.757A pdb=" N GLY C 28 " --> pdb=" O THR C 24 " (cutoff:3.500A) Processing helix chain 'C' and resid 46 through 63 Processing helix chain 'C' and resid 70 through 81 Processing helix chain 'C' and resid 87 through 90 removed outlier: 3.860A pdb=" N LYS C 90 " --> pdb=" O PHE C 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 87 through 90' Processing helix chain 'C' and resid 115 through 131 Proline residue: C 120 - end of helix Processing helix chain 'C' and resid 146 through 152 Proline residue: C 150 - end of helix Processing helix chain 'C' and resid 168 through 186 removed outlier: 3.897A pdb=" N ARG C 180 " --> pdb=" O VAL C 176 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N SER C 181 " --> pdb=" O PHE C 177 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE C 182 " --> pdb=" O GLY C 178 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N SER C 184 " --> pdb=" O ARG C 180 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N LEU C 185 " --> pdb=" O SER C 181 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE C 186 " --> pdb=" O ILE C 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 227 removed outlier: 4.281A pdb=" N LYS C 219 " --> pdb=" O ASN C 215 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N ALA C 224 " --> pdb=" O THR C 220 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LEU C 227 " --> pdb=" O GLU C 223 " (cutoff:3.500A) Processing helix chain 'C' and resid 237 through 242 Processing helix chain 'E' and resid 6 through 34 Processing helix chain 'E' and resid 43 through 63 removed outlier: 3.551A pdb=" N HIS E 62 " --> pdb=" O TYR E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 72 through 76 removed outlier: 4.268A pdb=" N LEU E 76 " --> pdb=" O THR E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 81 through 83 No H-bonds generated for 'chain 'E' and resid 81 through 83' Processing helix chain 'E' and resid 96 through 100 Processing helix chain 'F' and resid 16 through 44 removed outlier: 3.836A pdb=" N GLY F 21 " --> pdb=" O ALA F 17 " (cutoff:3.500A) Processing helix chain 'F' and resid 49 through 70 removed outlier: 3.553A pdb=" N PHE F 54 " --> pdb=" O TYR F 50 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU F 56 " --> pdb=" O PHE F 52 " (cutoff:3.500A) Processing helix chain 'F' and resid 89 through 107 removed outlier: 3.777A pdb=" N THR F 95 " --> pdb=" O GLY F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 86 removed outlier: 4.011A pdb=" N THR F 86 " --> pdb=" O PRO F 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 61 Processing helix chain 'H' and resid 8 through 20 Processing helix chain 'H' and resid 68 through 85 removed outlier: 3.546A pdb=" N LEU H 75 " --> pdb=" O LEU H 71 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N THR H 76 " --> pdb=" O GLU H 72 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N TRP H 81 " --> pdb=" O LEU H 77 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASP H 84 " --> pdb=" O SER H 80 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 118 removed outlier: 3.724A pdb=" N ARG H 114 " --> pdb=" O LYS H 110 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLU H 117 " --> pdb=" O SER H 113 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLY H 118 " --> pdb=" O ARG H 114 " (cutoff:3.500A) Processing helix chain 'H' and resid 164 through 176 Processing helix chain 'H' and resid 179 through 182 Processing helix chain 'H' and resid 186 through 191 Processing helix chain 'H' and resid 200 through 207 removed outlier: 3.839A pdb=" N ALA H 205 " --> pdb=" O GLU H 201 " (cutoff:3.500A) Processing helix chain 'I' and resid 92 through 104 Processing helix chain 'I' and resid 134 through 140 Processing helix chain 'I' and resid 175 through 178 Processing helix chain 'I' and resid 199 through 205 Processing helix chain 'F' and resid 74 through 77 Processing sheet with id=A, first strand: chain 'A' and resid 32 through 34 Processing sheet with id=B, first strand: chain 'A' and resid 40 through 44 removed outlier: 6.948A pdb=" N ALA A 57 " --> pdb=" O LYS A 41 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ALA A 43 " --> pdb=" O VAL A 55 " (cutoff:3.500A) removed outlier: 7.145A pdb=" N VAL A 55 " --> pdb=" O ALA A 43 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL A 62 " --> pdb=" O THR A 58 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N TRP A 75 " --> pdb=" O ALA A 65 " (cutoff:3.500A) Processing sheet with id=C, first strand: chain 'A' and resid 89 through 93 removed outlier: 3.654A pdb=" N TRP A 119 " --> pdb=" O SER A 109 " (cutoff:3.500A) Processing sheet with id=D, first strand: chain 'A' and resid 128 through 134 removed outlier: 6.732A pdb=" N LEU A 146 " --> pdb=" O GLN A 129 " (cutoff:3.500A) removed outlier: 4.513A pdb=" N LEU A 131 " --> pdb=" O ALA A 144 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ALA A 144 " --> pdb=" O LEU A 131 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N LEU A 133 " --> pdb=" O TYR A 142 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N TYR A 142 " --> pdb=" O LEU A 133 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N HIS A 155 " --> pdb=" O LEU A 161 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEU A 161 " --> pdb=" O HIS A 155 " (cutoff:3.500A) Processing sheet with id=E, first strand: chain 'A' and resid 174 through 179 removed outlier: 6.800A pdb=" N LEU A 189 " --> pdb=" O GLN A 176 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N VAL A 178 " --> pdb=" O TRP A 187 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N TRP A 187 " --> pdb=" O VAL A 178 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N HIS A 196 " --> pdb=" O VAL A 192 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASN A 203 " --> pdb=" O ILE A 209 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ILE A 209 " --> pdb=" O ASN A 203 " (cutoff:3.500A) Processing sheet with id=F, first strand: chain 'A' and resid 227 through 229 Processing sheet with id=G, first strand: chain 'A' and resid 275 through 277 removed outlier: 6.681A pdb=" N GLN A 304 " --> pdb=" O LEU A 312 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N LEU A 312 " --> pdb=" O GLN A 304 " (cutoff:3.500A) Processing sheet with id=H, first strand: chain 'A' and resid 391 through 394 removed outlier: 3.772A pdb=" N LEU A 321 " --> pdb=" O MET A 336 " (cutoff:3.500A) removed outlier: 7.702A pdb=" N CYS A 338 " --> pdb=" O THR A 319 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N THR A 319 " --> pdb=" O CYS A 338 " (cutoff:3.500A) Processing sheet with id=I, first strand: chain 'A' and resid 444 through 446 removed outlier: 4.484A pdb=" N LEU A 429 " --> pdb=" O THR A 425 " (cutoff:3.500A) Processing sheet with id=J, first strand: chain 'A' and resid 452 through 459 removed outlier: 6.892A pdb=" N VAL A 539 " --> pdb=" O VAL A 453 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N LEU A 455 " --> pdb=" O VAL A 537 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N VAL A 537 " --> pdb=" O LEU A 455 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N MET A 457 " --> pdb=" O MET A 535 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N MET A 535 " --> pdb=" O MET A 457 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LYS A 544 " --> pdb=" O THR A 540 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TRP A 557 " --> pdb=" O GLY A 547 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N GLU A 549 " --> pdb=" O ILE A 555 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N ILE A 555 " --> pdb=" O GLU A 549 " (cutoff:3.500A) Processing sheet with id=K, first strand: chain 'A' and resid 599 through 604 removed outlier: 6.546A pdb=" N THR A 588 " --> pdb=" O VAL A 574 " (cutoff:3.500A) removed outlier: 5.115A pdb=" N VAL A 574 " --> pdb=" O THR A 588 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N LEU A 590 " --> pdb=" O LEU A 572 " (cutoff:3.500A) removed outlier: 5.692A pdb=" N LEU A 572 " --> pdb=" O LEU A 590 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N LYS A 592 " --> pdb=" O PHE A 570 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N PHE A 570 " --> pdb=" O LYS A 592 " (cutoff:3.500A) Processing sheet with id=L, first strand: chain 'A' and resid 649 through 652 removed outlier: 3.979A pdb=" N VAL A 639 " --> pdb=" O LEU A 629 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLN A 625 " --> pdb=" O ILE A 643 " (cutoff:3.500A) Processing sheet with id=M, first strand: chain 'D' and resid 176 through 181 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 176 through 181 current: chain 'A' and resid 670 through 675 removed outlier: 6.001A pdb=" N ARG A 685 " --> pdb=" O LEU A 694 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N LEU A 694 " --> pdb=" O ARG A 685 " (cutoff:3.500A) Processing sheet with id=N, first strand: chain 'A' and resid 723 through 725 Processing sheet with id=O, first strand: chain 'A' and resid 705 through 711 removed outlier: 6.756A pdb=" N VAL A 744 " --> pdb=" O VAL A 708 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N VAL A 710 " --> pdb=" O ALA A 742 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N ALA A 742 " --> pdb=" O VAL A 710 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N PHE A 756 " --> pdb=" O SER A 747 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ASP A 763 " --> pdb=" O ILE A 769 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N ILE A 769 " --> pdb=" O ASP A 763 " (cutoff:3.500A) Processing sheet with id=P, first strand: chain 'A' and resid 784 through 786 removed outlier: 3.922A pdb=" N ASN A 803 " --> pdb=" O PHE A 840 " (cutoff:3.500A) Processing sheet with id=Q, first strand: chain 'A' and resid 846 through 849 Processing sheet with id=R, first strand: chain 'G' and resid 83 through 86 removed outlier: 6.481A pdb=" N LEU G 138 " --> pdb=" O ARG G 50 " (cutoff:3.500A) Processing sheet with id=S, first strand: chain 'G' and resid 74 through 76 Processing sheet with id=T, first strand: chain 'H' and resid 92 through 94 Processing sheet with id=U, first strand: chain 'H' and resid 56 through 62 removed outlier: 3.533A pdb=" N ASP H 56 " --> pdb=" O VAL H 31 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N ASN H 27 " --> pdb=" O LEU H 60 " (cutoff:3.500A) removed outlier: 5.789A pdb=" N ALA H 32 " --> pdb=" O ILE H 89 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ILE H 89 " --> pdb=" O ALA H 32 " (cutoff:3.500A) Processing sheet with id=V, first strand: chain 'I' and resid 128 through 133 removed outlier: 5.844A pdb=" N HIS I 58 " --> pdb=" O LYS I 70 " (cutoff:3.500A) removed outlier: 5.478A pdb=" N LYS I 70 " --> pdb=" O HIS I 58 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N THR I 82 " --> pdb=" O ASN I 77 " (cutoff:3.500A) Processing sheet with id=W, first strand: chain 'I' and resid 182 through 188 675 hydrogen bonds defined for protein. 1911 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.51 Time building geometry restraints manager: 4.67 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 2692 1.31 - 1.44: 4603 1.44 - 1.57: 9549 1.57 - 1.70: 0 1.70 - 1.83: 103 Bond restraints: 16947 Sorted by residual: bond pdb=" C7 NAG J 1 " pdb=" N2 NAG J 1 " ideal model delta sigma weight residual 1.346 1.458 -0.112 2.00e-02 2.50e+03 3.13e+01 bond pdb=" C7 NAG K 2 " pdb=" N2 NAG K 2 " ideal model delta sigma weight residual 1.346 1.456 -0.110 2.00e-02 2.50e+03 3.03e+01 bond pdb=" C7 NAG A1001 " pdb=" N2 NAG A1001 " ideal model delta sigma weight residual 1.346 1.453 -0.107 2.00e-02 2.50e+03 2.88e+01 bond pdb=" C7 NAG I 301 " pdb=" N2 NAG I 301 " ideal model delta sigma weight residual 1.346 1.452 -0.106 2.00e-02 2.50e+03 2.83e+01 bond pdb=" C7 NAG J 2 " pdb=" N2 NAG J 2 " ideal model delta sigma weight residual 1.346 1.452 -0.106 2.00e-02 2.50e+03 2.80e+01 ... (remaining 16942 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.21: 21965 1.21 - 2.41: 807 2.41 - 3.62: 148 3.62 - 4.83: 41 4.83 - 6.03: 18 Bond angle restraints: 22979 Sorted by residual: angle pdb=" N ILE B 128 " pdb=" CA ILE B 128 " pdb=" C ILE B 128 " ideal model delta sigma weight residual 113.42 108.76 4.66 1.17e+00 7.31e-01 1.59e+01 angle pdb=" C VAL A 230 " pdb=" N ASP A 231 " pdb=" CA ASP A 231 " ideal model delta sigma weight residual 120.82 125.61 -4.79 1.50e+00 4.44e-01 1.02e+01 angle pdb=" N SER C 40 " pdb=" CA SER C 40 " pdb=" C SER C 40 " ideal model delta sigma weight residual 108.07 112.51 -4.44 1.59e+00 3.96e-01 7.80e+00 angle pdb=" N VAL A 453 " pdb=" CA VAL A 453 " pdb=" C VAL A 453 " ideal model delta sigma weight residual 112.96 110.28 2.68 1.00e+00 1.00e+00 7.19e+00 angle pdb=" N ASP A 231 " pdb=" CA ASP A 231 " pdb=" C ASP A 231 " ideal model delta sigma weight residual 111.37 115.77 -4.40 1.65e+00 3.67e-01 7.12e+00 ... (remaining 22974 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.55: 9328 21.55 - 43.11: 714 43.11 - 64.66: 97 64.66 - 86.22: 34 86.22 - 107.77: 15 Dihedral angle restraints: 10188 sinusoidal: 4152 harmonic: 6036 Sorted by residual: dihedral pdb=" CB CYS A 338 " pdb=" SG CYS A 338 " pdb=" SG CYS A 368 " pdb=" CB CYS A 368 " ideal model delta sinusoidal sigma weight residual -86.00 -134.12 48.12 1 1.00e+01 1.00e-02 3.19e+01 dihedral pdb=" CA VAL A 230 " pdb=" C VAL A 230 " pdb=" N ASP A 231 " pdb=" CA ASP A 231 " ideal model delta harmonic sigma weight residual -180.00 -159.08 -20.92 0 5.00e+00 4.00e-02 1.75e+01 dihedral pdb=" CB CYS A 227 " pdb=" SG CYS A 227 " pdb=" SG CYS A 237 " pdb=" CB CYS A 237 " ideal model delta sinusoidal sigma weight residual 93.00 59.72 33.28 1 1.00e+01 1.00e-02 1.57e+01 ... (remaining 10185 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 1647 0.032 - 0.065: 659 0.065 - 0.097: 175 0.097 - 0.130: 108 0.130 - 0.162: 9 Chirality restraints: 2598 Sorted by residual: chirality pdb=" C5 NAG A1001 " pdb=" C4 NAG A1001 " pdb=" C6 NAG A1001 " pdb=" O5 NAG A1001 " both_signs ideal model delta sigma weight residual False -2.41 -2.57 0.16 2.00e-01 2.50e+01 6.56e-01 chirality pdb=" C5 NAG K 1 " pdb=" C4 NAG K 1 " pdb=" C6 NAG K 1 " pdb=" O5 NAG K 1 " both_signs ideal model delta sigma weight residual False -2.41 -2.56 0.15 2.00e-01 2.50e+01 5.79e-01 chirality pdb=" C5 NAG I 301 " pdb=" C4 NAG I 301 " pdb=" C6 NAG I 301 " pdb=" O5 NAG I 301 " both_signs ideal model delta sigma weight residual False -2.41 -2.55 0.14 2.00e-01 2.50e+01 5.11e-01 ... (remaining 2595 not shown) Planarity restraints: 2921 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU C 18 " -0.028 5.00e-02 4.00e+02 4.14e-02 2.74e+00 pdb=" N PRO C 19 " 0.072 5.00e-02 4.00e+02 pdb=" CA PRO C 19 " -0.021 5.00e-02 4.00e+02 pdb=" CD PRO C 19 " -0.023 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS A 565 " -0.020 5.00e-02 4.00e+02 2.97e-02 1.42e+00 pdb=" N PRO A 566 " 0.051 5.00e-02 4.00e+02 pdb=" CA PRO A 566 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO A 566 " -0.017 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C VAL I 132 " -0.019 5.00e-02 4.00e+02 2.92e-02 1.37e+00 pdb=" N PRO I 133 " 0.051 5.00e-02 4.00e+02 pdb=" CA PRO I 133 " -0.015 5.00e-02 4.00e+02 pdb=" CD PRO I 133 " -0.016 5.00e-02 4.00e+02 ... (remaining 2918 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 407 2.70 - 3.25: 15803 3.25 - 3.80: 25438 3.80 - 4.35: 34222 4.35 - 4.90: 57973 Nonbonded interactions: 133843 Sorted by model distance: nonbonded pdb=" O SER A 927 " pdb=" OG SER A 927 " model vdw 2.145 3.040 nonbonded pdb=" O THR C 137 " pdb=" OH TYR F 110 " model vdw 2.145 3.040 nonbonded pdb=" O TRP A 992 " pdb=" OG SER B 86 " model vdw 2.175 3.040 nonbonded pdb=" O PRO C 141 " pdb=" OG1 THR F 47 " model vdw 2.192 3.040 nonbonded pdb=" O ALA A 975 " pdb=" OG1 THR A 979 " model vdw 2.221 3.040 ... (remaining 133838 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'J' selection = chain 'K' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.730 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.660 Check model and map are aligned: 0.130 Set scattering table: 0.160 Process input model: 36.820 Find NCS groups from input model: 0.190 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.760 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 42.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8078 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.112 16947 Z= 0.298 Angle : 0.580 6.032 22979 Z= 0.335 Chirality : 0.042 0.162 2598 Planarity : 0.003 0.041 2917 Dihedral : 15.894 107.771 6284 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 6.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 2.92 % Allowed : 12.79 % Favored : 84.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % 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: -2.34 (0.17), residues: 2030 helix: -1.13 (0.18), residues: 663 sheet: -1.42 (0.21), residues: 506 loop : -1.83 (0.19), residues: 861 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 163 HIS 0.005 0.001 HIS I 58 PHE 0.013 0.001 PHE A 202 TYR 0.010 0.001 TYR A 938 ARG 0.002 0.000 ARG A 706 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 363 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 311 time to evaluate : 1.851 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 LYS cc_start: 0.8228 (pttt) cc_final: 0.7944 (pttp) REVERT: A 84 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7478 (mp0) REVERT: A 137 GLN cc_start: 0.8494 (mt0) cc_final: 0.8057 (tm-30) REVERT: A 258 GLN cc_start: 0.7803 (tt0) cc_final: 0.7455 (tt0) REVERT: A 446 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7423 (mm-30) REVERT: B 142 ARG cc_start: 0.7462 (ttp80) cc_final: 0.7065 (tpm170) REVERT: B 254 MET cc_start: 0.5543 (mtp) cc_final: 0.5209 (tmm) REVERT: B 255 LYS cc_start: 0.7368 (ttmt) cc_final: 0.7087 (ttpp) REVERT: C 73 PHE cc_start: 0.8700 (t80) cc_final: 0.8382 (t80) REVERT: E 32 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.7726 (ptp90) REVERT: E 70 MET cc_start: 0.7817 (OUTLIER) cc_final: 0.7398 (mtm) REVERT: F 81 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.8024 (ttp-170) REVERT: F 83 PRO cc_start: 0.8686 (Cg_exo) cc_final: 0.8481 (Cg_endo) REVERT: H 72 GLU cc_start: 0.7741 (pt0) cc_final: 0.6748 (mm-30) REVERT: H 97 GLU cc_start: 0.7802 (tm-30) cc_final: 0.7149 (mm-30) REVERT: H 114 ARG cc_start: 0.8504 (tpp-160) cc_final: 0.6974 (tpt90) REVERT: H 191 ASP cc_start: 0.6538 (m-30) cc_final: 0.6318 (m-30) REVERT: I 145 GLN cc_start: 0.8597 (tt0) cc_final: 0.8291 (tt0) outliers start: 52 outliers final: 36 residues processed: 360 average time/residue: 0.3717 time to fit residues: 183.7813 Evaluate side-chains 269 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 230 time to evaluate : 1.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 153 LEU Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 368 CYS Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 784 ILE Chi-restraints excluded: chain A residue 794 GLN Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 927 SER Chi-restraints excluded: chain A residue 941 ASP Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 238 HIS Chi-restraints excluded: chain C residue 27 VAL Chi-restraints excluded: chain C residue 45 THR Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 176 VAL Chi-restraints excluded: chain E residue 32 ARG Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 70 MET Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 110 VAL Chi-restraints excluded: chain I residue 183 THR Chi-restraints excluded: chain I residue 191 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 172 optimal weight: 8.9990 chunk 154 optimal weight: 4.9990 chunk 85 optimal weight: 3.9990 chunk 52 optimal weight: 0.9980 chunk 104 optimal weight: 2.9990 chunk 82 optimal weight: 4.9990 chunk 159 optimal weight: 0.7980 chunk 61 optimal weight: 0.0050 chunk 97 optimal weight: 6.9990 chunk 119 optimal weight: 8.9990 chunk 185 optimal weight: 0.0870 overall best weight: 0.9774 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 262 GLN A 304 GLN A 408 GLN A 424 GLN A 466 GLN A 501 HIS A 989 ASN B 194 GLN C 39 GLN ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 62 HIS I 87 GLN I 105 ASN I 171 HIS I 186 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8093 moved from start: 0.1196 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 16947 Z= 0.206 Angle : 0.540 13.101 22979 Z= 0.270 Chirality : 0.043 0.207 2598 Planarity : 0.003 0.037 2917 Dihedral : 8.581 76.192 2450 Min Nonbonded Distance : 2.433 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 2.81 % Allowed : 15.21 % Favored : 81.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.31 (0.18), residues: 2030 helix: 0.03 (0.20), residues: 666 sheet: -0.99 (0.22), residues: 504 loop : -1.41 (0.19), residues: 860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP H 164 HIS 0.008 0.001 HIS A 501 PHE 0.016 0.001 PHE A 324 TYR 0.021 0.001 TYR B 44 ARG 0.005 0.000 ARG A 275 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 258 time to evaluate : 1.809 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 LYS cc_start: 0.8231 (pttt) cc_final: 0.8031 (ptpp) REVERT: A 137 GLN cc_start: 0.8511 (mt0) cc_final: 0.8074 (tm-30) REVERT: A 295 LEU cc_start: 0.7924 (OUTLIER) cc_final: 0.7668 (mt) REVERT: A 446 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7417 (mm-30) REVERT: B 142 ARG cc_start: 0.7433 (ttp80) cc_final: 0.6931 (tpm170) REVERT: E 70 MET cc_start: 0.7874 (mtp) cc_final: 0.7417 (mtm) REVERT: F 83 PRO cc_start: 0.8730 (Cg_exo) cc_final: 0.8512 (Cg_endo) REVERT: H 72 GLU cc_start: 0.7865 (pt0) cc_final: 0.6487 (mm-30) REVERT: H 77 LEU cc_start: 0.8291 (tt) cc_final: 0.8017 (mt) REVERT: H 97 GLU cc_start: 0.7838 (tm-30) cc_final: 0.7161 (mm-30) REVERT: I 145 GLN cc_start: 0.8606 (tt0) cc_final: 0.8257 (tt0) outliers start: 50 outliers final: 35 residues processed: 297 average time/residue: 0.3630 time to fit residues: 151.8049 Evaluate side-chains 268 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 232 time to evaluate : 1.778 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 368 CYS Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 536 MET Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 689 ASP Chi-restraints excluded: chain A residue 703 GLU Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 927 SER Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 194 GLN Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain E residue 92 VAL Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 174 LEU Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 87 GLN Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 183 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 102 optimal weight: 2.9990 chunk 57 optimal weight: 3.9990 chunk 154 optimal weight: 0.9980 chunk 126 optimal weight: 5.9990 chunk 51 optimal weight: 1.9990 chunk 185 optimal weight: 3.9990 chunk 200 optimal weight: 0.1980 chunk 165 optimal weight: 3.9990 chunk 184 optimal weight: 0.9980 chunk 63 optimal weight: 2.9990 chunk 148 optimal weight: 0.0010 overall best weight: 0.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 501 HIS ** A 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 79 GLN I 105 ASN I 171 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.1470 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 16947 Z= 0.179 Angle : 0.508 8.723 22979 Z= 0.257 Chirality : 0.042 0.156 2598 Planarity : 0.003 0.036 2917 Dihedral : 6.220 56.550 2407 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 7.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 3.42 % Allowed : 16.39 % Favored : 80.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.18), residues: 2030 helix: 0.56 (0.21), residues: 670 sheet: -0.66 (0.22), residues: 502 loop : -1.13 (0.20), residues: 858 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP H 164 HIS 0.008 0.001 HIS A 501 PHE 0.017 0.001 PHE A 324 TYR 0.026 0.001 TYR G 148 ARG 0.006 0.000 ARG B 212 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 306 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 245 time to evaluate : 1.922 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 LYS cc_start: 0.8309 (pttt) cc_final: 0.8031 (ptpp) REVERT: A 96 ASP cc_start: 0.8412 (m-30) cc_final: 0.8164 (m-30) REVERT: A 137 GLN cc_start: 0.8529 (mt0) cc_final: 0.8098 (tm-30) REVERT: A 295 LEU cc_start: 0.8082 (OUTLIER) cc_final: 0.7769 (mt) REVERT: A 446 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7408 (mm-30) REVERT: B 124 ARG cc_start: 0.8263 (mtp85) cc_final: 0.7962 (mtp85) REVERT: B 142 ARG cc_start: 0.7468 (ttp80) cc_final: 0.6917 (tpm170) REVERT: B 224 ARG cc_start: 0.8142 (mtt-85) cc_final: 0.7707 (mtt-85) REVERT: F 20 ARG cc_start: 0.7523 (mtm110) cc_final: 0.7263 (mtm180) REVERT: H 16 LEU cc_start: 0.8778 (OUTLIER) cc_final: 0.8489 (mp) REVERT: H 72 GLU cc_start: 0.7672 (pt0) cc_final: 0.6428 (mm-30) REVERT: H 77 LEU cc_start: 0.8358 (tt) cc_final: 0.8076 (mp) REVERT: H 97 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7139 (mm-30) REVERT: H 147 HIS cc_start: 0.4568 (OUTLIER) cc_final: 0.3088 (p90) REVERT: I 145 GLN cc_start: 0.8609 (tt0) cc_final: 0.8240 (tt0) outliers start: 61 outliers final: 41 residues processed: 291 average time/residue: 0.3584 time to fit residues: 145.8080 Evaluate side-chains 270 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 226 time to evaluate : 1.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 368 CYS Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 536 MET Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 689 ASP Chi-restraints excluded: chain A residue 703 GLU Chi-restraints excluded: chain A residue 927 SER Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain H residue 8 THR Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 87 GLN Chi-restraints excluded: chain I residue 105 ASN Chi-restraints excluded: chain I residue 191 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 183 optimal weight: 9.9990 chunk 139 optimal weight: 5.9990 chunk 96 optimal weight: 3.9990 chunk 20 optimal weight: 6.9990 chunk 88 optimal weight: 3.9990 chunk 124 optimal weight: 5.9990 chunk 186 optimal weight: 8.9990 chunk 197 optimal weight: 5.9990 chunk 97 optimal weight: 2.9990 chunk 176 optimal weight: 5.9990 chunk 53 optimal weight: 2.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 262 GLN A 428 HIS A 657 ASN A 786 HIS E 19 HIS E 27 HIS ** E 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 199 ASN I 79 GLN ** I 87 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 171 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.1992 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.083 16947 Z= 0.618 Angle : 0.726 9.822 22979 Z= 0.369 Chirality : 0.050 0.174 2598 Planarity : 0.005 0.056 2917 Dihedral : 6.454 59.899 2402 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 8.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.12 % Favored : 94.88 % Rotamer: Outliers : 4.88 % Allowed : 17.68 % Favored : 77.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.09 (0.18), residues: 2030 helix: 0.25 (0.20), residues: 666 sheet: -0.93 (0.22), residues: 521 loop : -1.26 (0.20), residues: 843 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP C 171 HIS 0.005 0.001 HIS F 108 PHE 0.022 0.002 PHE A 324 TYR 0.022 0.002 TYR G 148 ARG 0.005 0.001 ARG B 212 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 310 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 223 time to evaluate : 1.842 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 LYS cc_start: 0.8497 (pttt) cc_final: 0.8090 (pttp) REVERT: A 137 GLN cc_start: 0.8607 (mt0) cc_final: 0.8202 (tm-30) REVERT: A 642 LEU cc_start: 0.9323 (OUTLIER) cc_final: 0.8971 (mp) REVERT: B 142 ARG cc_start: 0.7572 (ttp80) cc_final: 0.6757 (tpm170) REVERT: C 157 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6064 (pm20) REVERT: H 16 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8597 (mp) REVERT: H 72 GLU cc_start: 0.7931 (pt0) cc_final: 0.6790 (mm-30) REVERT: H 97 GLU cc_start: 0.7818 (tm-30) cc_final: 0.7546 (tm-30) REVERT: H 147 HIS cc_start: 0.4592 (OUTLIER) cc_final: 0.3348 (p90) REVERT: I 114 ARG cc_start: 0.7595 (ttp80) cc_final: 0.7139 (mtp180) outliers start: 87 outliers final: 59 residues processed: 289 average time/residue: 0.3513 time to fit residues: 143.1846 Evaluate side-chains 268 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 63 poor density : 205 time to evaluate : 1.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 153 LEU Chi-restraints excluded: chain A residue 185 VAL Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 368 CYS Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 643 ILE Chi-restraints excluded: chain A residue 644 ASP Chi-restraints excluded: chain A residue 726 MET Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 851 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 12 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 176 VAL Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 63 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain F residue 47 THR Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 97 VAL Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 143 SER Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 177 ASP Chi-restraints excluded: chain I residue 191 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 164 optimal weight: 0.6980 chunk 111 optimal weight: 0.9980 chunk 2 optimal weight: 1.9990 chunk 146 optimal weight: 1.9990 chunk 81 optimal weight: 0.5980 chunk 168 optimal weight: 0.7980 chunk 136 optimal weight: 3.9990 chunk 0 optimal weight: 0.9990 chunk 100 optimal weight: 0.7980 chunk 176 optimal weight: 4.9990 chunk 49 optimal weight: 2.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 79 GLN I 87 GLN I 171 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8129 moved from start: 0.1986 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 16947 Z= 0.182 Angle : 0.534 7.298 22979 Z= 0.271 Chirality : 0.042 0.146 2598 Planarity : 0.003 0.047 2917 Dihedral : 5.919 58.685 2401 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 7.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 3.14 % Allowed : 19.30 % Favored : 77.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.19), residues: 2030 helix: 0.79 (0.21), residues: 666 sheet: -0.65 (0.22), residues: 518 loop : -0.97 (0.21), residues: 846 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 163 HIS 0.004 0.001 HIS A 580 PHE 0.015 0.001 PHE A 324 TYR 0.022 0.001 TYR A 175 ARG 0.007 0.000 ARG I 88 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 285 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 229 time to evaluate : 1.849 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 LYS cc_start: 0.8160 (pttt) cc_final: 0.7845 (ptpp) REVERT: A 137 GLN cc_start: 0.8553 (mt0) cc_final: 0.8133 (tm-30) REVERT: A 295 LEU cc_start: 0.8147 (OUTLIER) cc_final: 0.7724 (mt) REVERT: A 446 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7591 (mm-30) REVERT: A 627 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8660 (tt) REVERT: B 142 ARG cc_start: 0.7444 (ttp80) cc_final: 0.6742 (tpm170) REVERT: B 224 ARG cc_start: 0.8234 (mtt-85) cc_final: 0.7876 (mtt-85) REVERT: C 157 GLU cc_start: 0.7179 (OUTLIER) cc_final: 0.6228 (pm20) REVERT: C 219 LYS cc_start: 0.8039 (ttmm) cc_final: 0.7586 (mmtt) REVERT: H 16 LEU cc_start: 0.8806 (OUTLIER) cc_final: 0.8516 (mp) REVERT: H 72 GLU cc_start: 0.7724 (pt0) cc_final: 0.6536 (mm-30) REVERT: H 77 LEU cc_start: 0.8326 (tt) cc_final: 0.8035 (mt) REVERT: H 97 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7555 (tm-30) REVERT: H 147 HIS cc_start: 0.4671 (OUTLIER) cc_final: 0.3354 (p90) outliers start: 56 outliers final: 36 residues processed: 274 average time/residue: 0.3611 time to fit residues: 139.9922 Evaluate side-chains 252 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 211 time to evaluate : 1.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 627 LEU Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 40 LEU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 47 THR Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 87 GLN Chi-restraints excluded: chain I residue 162 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 66 optimal weight: 3.9990 chunk 177 optimal weight: 2.9990 chunk 38 optimal weight: 3.9990 chunk 115 optimal weight: 20.0000 chunk 48 optimal weight: 2.9990 chunk 197 optimal weight: 4.9990 chunk 163 optimal weight: 1.9990 chunk 91 optimal weight: 2.9990 chunk 16 optimal weight: 8.9990 chunk 65 optimal weight: 3.9990 chunk 103 optimal weight: 2.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 428 HIS ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 189 HIS I 79 GLN I 171 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.2232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.065 16947 Z= 0.443 Angle : 0.632 8.905 22979 Z= 0.322 Chirality : 0.047 0.244 2598 Planarity : 0.004 0.053 2917 Dihedral : 6.097 58.704 2400 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 4.26 % Allowed : 19.75 % Favored : 75.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.19), residues: 2030 helix: 0.57 (0.21), residues: 666 sheet: -0.73 (0.22), residues: 519 loop : -1.03 (0.21), residues: 845 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 187 HIS 0.004 0.001 HIS E 27 PHE 0.018 0.002 PHE A 202 TYR 0.019 0.002 TYR A 175 ARG 0.007 0.001 ARG B 212 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 296 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 220 time to evaluate : 1.825 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 LYS cc_start: 0.8312 (pttt) cc_final: 0.8028 (ptpp) REVERT: A 137 GLN cc_start: 0.8615 (mt0) cc_final: 0.8203 (tm-30) REVERT: A 275 ARG cc_start: 0.8657 (ttp-110) cc_final: 0.8448 (ttp-110) REVERT: A 488 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7379 (mt) REVERT: A 642 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8975 (mp) REVERT: A 661 GLN cc_start: 0.8298 (OUTLIER) cc_final: 0.8009 (mt0) REVERT: A 881 ARG cc_start: 0.7919 (mtp85) cc_final: 0.7697 (mtp85) REVERT: A 951 LYS cc_start: 0.8164 (mttt) cc_final: 0.7931 (mmmt) REVERT: B 142 ARG cc_start: 0.7460 (ttp80) cc_final: 0.6737 (tpm170) REVERT: B 208 LEU cc_start: 0.7907 (mm) cc_final: 0.7514 (pp) REVERT: B 224 ARG cc_start: 0.8311 (mtt-85) cc_final: 0.7985 (mtt-85) REVERT: C 157 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.6067 (pm20) REVERT: C 219 LYS cc_start: 0.8063 (ttmm) cc_final: 0.7485 (mmtt) REVERT: H 16 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8551 (mp) REVERT: H 72 GLU cc_start: 0.7886 (pt0) cc_final: 0.6750 (mm-30) REVERT: H 97 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7547 (tm-30) REVERT: H 147 HIS cc_start: 0.4699 (OUTLIER) cc_final: 0.3478 (p90) outliers start: 76 outliers final: 51 residues processed: 280 average time/residue: 0.3591 time to fit residues: 143.7725 Evaluate side-chains 263 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 206 time to evaluate : 1.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 56 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 488 LEU Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 661 GLN Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 927 SER Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 40 LEU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 12 ILE Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 63 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 80 THR Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 55 VAL Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 166 GLU Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 191 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 190 optimal weight: 4.9990 chunk 22 optimal weight: 5.9990 chunk 112 optimal weight: 0.7980 chunk 144 optimal weight: 5.9990 chunk 111 optimal weight: 0.7980 chunk 166 optimal weight: 0.9980 chunk 110 optimal weight: 0.6980 chunk 196 optimal weight: 0.6980 chunk 123 optimal weight: 5.9990 chunk 119 optimal weight: 10.0000 chunk 90 optimal weight: 2.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 269 GLN ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 79 GLN I 87 GLN I 171 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.2247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 16947 Z= 0.189 Angle : 0.553 9.791 22979 Z= 0.278 Chirality : 0.043 0.219 2598 Planarity : 0.003 0.045 2917 Dihedral : 5.827 56.724 2400 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 3.70 % Allowed : 20.59 % Favored : 75.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.19), residues: 2030 helix: 0.91 (0.21), residues: 667 sheet: -0.55 (0.23), residues: 511 loop : -0.86 (0.21), residues: 852 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 187 HIS 0.004 0.001 HIS A 580 PHE 0.019 0.001 PHE A 324 TYR 0.025 0.001 TYR A 175 ARG 0.008 0.000 ARG B 212 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 289 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 223 time to evaluate : 1.944 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 137 GLN cc_start: 0.8584 (mt0) cc_final: 0.8170 (tm-30) REVERT: A 167 LEU cc_start: 0.7878 (mt) cc_final: 0.7658 (mt) REVERT: A 661 GLN cc_start: 0.8206 (OUTLIER) cc_final: 0.7934 (mt0) REVERT: A 951 LYS cc_start: 0.8106 (mttt) cc_final: 0.7854 (mmmt) REVERT: B 142 ARG cc_start: 0.7376 (ttp80) cc_final: 0.6715 (tpm170) REVERT: B 224 ARG cc_start: 0.8260 (mtt-85) cc_final: 0.7920 (mtt-85) REVERT: C 157 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.5997 (pm20) REVERT: C 219 LYS cc_start: 0.8031 (ttmm) cc_final: 0.7475 (mmtt) REVERT: E 32 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.7773 (ptp90) REVERT: E 70 MET cc_start: 0.7990 (mtp) cc_final: 0.7727 (mtp) REVERT: F 20 ARG cc_start: 0.7539 (mtm110) cc_final: 0.7241 (mtm180) REVERT: H 16 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8538 (mp) REVERT: H 65 LEU cc_start: 0.4746 (OUTLIER) cc_final: 0.4524 (mm) REVERT: H 72 GLU cc_start: 0.7803 (pt0) cc_final: 0.6508 (mm-30) REVERT: H 77 LEU cc_start: 0.8389 (tt) cc_final: 0.8005 (mt) REVERT: H 97 GLU cc_start: 0.7799 (tm-30) cc_final: 0.7515 (tm-30) REVERT: H 145 GLU cc_start: 0.6434 (mm-30) cc_final: 0.5987 (mm-30) REVERT: H 147 HIS cc_start: 0.4813 (OUTLIER) cc_final: 0.3490 (p90) REVERT: H 197 TRP cc_start: 0.7434 (p90) cc_final: 0.7142 (p90) outliers start: 66 outliers final: 48 residues processed: 275 average time/residue: 0.3596 time to fit residues: 139.4682 Evaluate side-chains 269 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 215 time to evaluate : 1.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 56 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 153 LEU Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 536 MET Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 627 LEU Chi-restraints excluded: chain A residue 661 GLN Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 784 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 40 LEU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 32 ARG Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 166 GLU Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 162 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 121 optimal weight: 1.9990 chunk 78 optimal weight: 0.6980 chunk 117 optimal weight: 3.9990 chunk 59 optimal weight: 0.9990 chunk 38 optimal weight: 3.9990 chunk 125 optimal weight: 7.9990 chunk 133 optimal weight: 5.9990 chunk 97 optimal weight: 6.9990 chunk 18 optimal weight: 9.9990 chunk 154 optimal weight: 2.9990 chunk 178 optimal weight: 9.9990 overall best weight: 2.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 79 GLN I 171 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.2364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 16947 Z= 0.360 Angle : 0.616 13.492 22979 Z= 0.307 Chirality : 0.045 0.224 2598 Planarity : 0.004 0.049 2917 Dihedral : 5.932 57.857 2399 Min Nonbonded Distance : 2.416 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.78 % Favored : 95.22 % Rotamer: Outliers : 3.93 % Allowed : 20.37 % Favored : 75.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.46 (0.19), residues: 2030 helix: 0.82 (0.21), residues: 665 sheet: -0.59 (0.23), residues: 513 loop : -0.93 (0.21), residues: 852 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP H 164 HIS 0.004 0.001 HIS A 580 PHE 0.018 0.002 PHE A 324 TYR 0.027 0.002 TYR A 175 ARG 0.008 0.001 ARG B 212 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 286 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 216 time to evaluate : 1.840 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ARG cc_start: 0.7811 (mtp-110) cc_final: 0.7220 (ptm-80) REVERT: A 137 GLN cc_start: 0.8606 (mt0) cc_final: 0.8204 (tm-30) REVERT: A 488 LEU cc_start: 0.7936 (OUTLIER) cc_final: 0.7361 (mt) REVERT: A 642 LEU cc_start: 0.9244 (OUTLIER) cc_final: 0.8928 (mp) REVERT: A 661 GLN cc_start: 0.8244 (OUTLIER) cc_final: 0.7964 (mt0) REVERT: A 951 LYS cc_start: 0.8191 (mttt) cc_final: 0.7931 (mmmt) REVERT: B 142 ARG cc_start: 0.7431 (ttp80) cc_final: 0.6719 (tpm170) REVERT: B 208 LEU cc_start: 0.7902 (mm) cc_final: 0.7541 (pp) REVERT: B 224 ARG cc_start: 0.8296 (mtt-85) cc_final: 0.8008 (mtt-85) REVERT: C 157 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.5950 (pm20) REVERT: C 219 LYS cc_start: 0.8023 (ttmm) cc_final: 0.7479 (mmtt) REVERT: E 32 ARG cc_start: 0.8712 (OUTLIER) cc_final: 0.7710 (ptp90) REVERT: H 16 LEU cc_start: 0.8841 (OUTLIER) cc_final: 0.8558 (mp) REVERT: H 65 LEU cc_start: 0.4824 (OUTLIER) cc_final: 0.4221 (mm) REVERT: H 72 GLU cc_start: 0.7928 (pt0) cc_final: 0.6806 (mm-30) REVERT: H 97 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7524 (tm-30) REVERT: H 145 GLU cc_start: 0.6484 (mm-30) cc_final: 0.6010 (mm-30) REVERT: H 147 HIS cc_start: 0.4749 (OUTLIER) cc_final: 0.3444 (p90) outliers start: 70 outliers final: 51 residues processed: 271 average time/residue: 0.3684 time to fit residues: 139.9382 Evaluate side-chains 272 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 213 time to evaluate : 1.881 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 56 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 197 VAL Chi-restraints excluded: chain A residue 200 VAL Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 488 LEU Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 627 LEU Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 661 GLN Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 851 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 40 LEU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain C residue 176 VAL Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 32 ARG Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 63 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 166 GLU Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 162 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 188 optimal weight: 1.9990 chunk 171 optimal weight: 3.9990 chunk 183 optimal weight: 0.0980 chunk 110 optimal weight: 0.7980 chunk 79 optimal weight: 0.8980 chunk 143 optimal weight: 0.9980 chunk 56 optimal weight: 2.9990 chunk 165 optimal weight: 2.9990 chunk 173 optimal weight: 3.9990 chunk 182 optimal weight: 7.9990 chunk 120 optimal weight: 0.5980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 79 GLN I 171 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8125 moved from start: 0.2380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 16947 Z= 0.178 Angle : 0.555 12.618 22979 Z= 0.276 Chirality : 0.043 0.213 2598 Planarity : 0.003 0.046 2917 Dihedral : 5.666 56.377 2399 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 7.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 3.25 % Allowed : 21.21 % Favored : 75.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.19), residues: 2030 helix: 1.05 (0.21), residues: 666 sheet: -0.42 (0.23), residues: 508 loop : -0.81 (0.21), residues: 856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP H 164 HIS 0.004 0.001 HIS A 580 PHE 0.015 0.001 PHE A 324 TYR 0.024 0.001 TYR A 179 ARG 0.009 0.001 ARG E 102 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 280 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 222 time to evaluate : 1.911 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ARG cc_start: 0.7749 (mtp-110) cc_final: 0.7196 (ptm-80) REVERT: A 137 GLN cc_start: 0.8589 (mt0) cc_final: 0.8170 (tm-30) REVERT: A 642 LEU cc_start: 0.9216 (OUTLIER) cc_final: 0.8918 (mp) REVERT: A 661 GLN cc_start: 0.8143 (OUTLIER) cc_final: 0.7884 (mt0) REVERT: A 951 LYS cc_start: 0.8162 (mttt) cc_final: 0.7879 (mmmt) REVERT: B 142 ARG cc_start: 0.7370 (ttp80) cc_final: 0.6723 (tpm170) REVERT: B 224 ARG cc_start: 0.8247 (mtt-85) cc_final: 0.7958 (mtt-85) REVERT: C 157 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.5846 (pm20) REVERT: C 219 LYS cc_start: 0.7958 (ttmm) cc_final: 0.7426 (mmtt) REVERT: E 32 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.7799 (ptp90) REVERT: H 16 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8515 (mp) REVERT: H 65 LEU cc_start: 0.4505 (OUTLIER) cc_final: 0.3977 (mm) REVERT: H 72 GLU cc_start: 0.7836 (pt0) cc_final: 0.6694 (mm-30) REVERT: H 77 LEU cc_start: 0.8345 (tt) cc_final: 0.8012 (mt) REVERT: H 97 GLU cc_start: 0.7773 (tm-30) cc_final: 0.7160 (mm-30) REVERT: H 145 GLU cc_start: 0.6528 (mm-30) cc_final: 0.6106 (mm-30) REVERT: H 147 HIS cc_start: 0.4887 (OUTLIER) cc_final: 0.3575 (p90) outliers start: 58 outliers final: 47 residues processed: 267 average time/residue: 0.3630 time to fit residues: 136.1573 Evaluate side-chains 267 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 213 time to evaluate : 1.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 661 GLN Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 784 ILE Chi-restraints excluded: chain A residue 851 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 40 LEU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 182 MET Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 32 ARG Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 191 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 193 optimal weight: 0.0050 chunk 118 optimal weight: 4.9990 chunk 91 optimal weight: 0.9980 chunk 134 optimal weight: 5.9990 chunk 203 optimal weight: 0.9980 chunk 187 optimal weight: 4.9990 chunk 161 optimal weight: 0.9990 chunk 16 optimal weight: 4.9990 chunk 125 optimal weight: 6.9990 chunk 99 optimal weight: 5.9990 chunk 128 optimal weight: 8.9990 overall best weight: 1.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 501 HIS ** A 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 171 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8159 moved from start: 0.2439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 16947 Z= 0.284 Angle : 0.591 12.259 22979 Z= 0.295 Chirality : 0.044 0.212 2598 Planarity : 0.004 0.046 2917 Dihedral : 5.739 57.149 2399 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 8.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.19 % Favored : 95.81 % Rotamer: Outliers : 3.31 % Allowed : 21.21 % Favored : 75.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.19), residues: 2030 helix: 1.00 (0.21), residues: 665 sheet: -0.53 (0.23), residues: 520 loop : -0.85 (0.21), residues: 845 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP H 164 HIS 0.004 0.001 HIS A 501 PHE 0.016 0.001 PHE A 324 TYR 0.026 0.001 TYR A 179 ARG 0.009 0.001 ARG A 275 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4060 Ramachandran restraints generated. 2030 Oldfield, 0 Emsley, 2030 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 215 time to evaluate : 1.849 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 ARG cc_start: 0.7818 (mtp-110) cc_final: 0.7223 (ptm-80) REVERT: A 137 GLN cc_start: 0.8609 (mt0) cc_final: 0.8202 (tm-30) REVERT: A 642 LEU cc_start: 0.9249 (OUTLIER) cc_final: 0.8892 (mp) REVERT: A 661 GLN cc_start: 0.8208 (OUTLIER) cc_final: 0.7941 (mt0) REVERT: A 951 LYS cc_start: 0.8189 (mttt) cc_final: 0.7908 (mmmt) REVERT: B 142 ARG cc_start: 0.7407 (ttp80) cc_final: 0.6725 (tpm170) REVERT: B 208 LEU cc_start: 0.7876 (mm) cc_final: 0.7524 (pp) REVERT: B 224 ARG cc_start: 0.8248 (mtt-85) cc_final: 0.7955 (mtt-85) REVERT: C 157 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.5843 (pm20) REVERT: C 219 LYS cc_start: 0.7979 (ttmm) cc_final: 0.7418 (mmtt) REVERT: E 32 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.7775 (ptp90) REVERT: H 16 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8531 (mp) REVERT: H 65 LEU cc_start: 0.4569 (OUTLIER) cc_final: 0.4044 (mm) REVERT: H 72 GLU cc_start: 0.7865 (pt0) cc_final: 0.6727 (mm-30) REVERT: H 97 GLU cc_start: 0.7789 (tm-30) cc_final: 0.7149 (mm-30) REVERT: H 145 GLU cc_start: 0.6515 (mm-30) cc_final: 0.6095 (mm-30) REVERT: H 147 HIS cc_start: 0.4720 (OUTLIER) cc_final: 0.3467 (p90) outliers start: 59 outliers final: 49 residues processed: 262 average time/residue: 0.3570 time to fit residues: 131.8107 Evaluate side-chains 266 residues out of total 1796 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 210 time to evaluate : 1.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 VAL Chi-restraints excluded: chain A residue 56 VAL Chi-restraints excluded: chain A residue 63 ILE Chi-restraints excluded: chain A residue 136 LEU Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 149 THR Chi-restraints excluded: chain A residue 217 THR Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 379 LEU Chi-restraints excluded: chain A residue 417 VAL Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 463 THR Chi-restraints excluded: chain A residue 545 LEU Chi-restraints excluded: chain A residue 577 THR Chi-restraints excluded: chain A residue 591 VAL Chi-restraints excluded: chain A residue 642 LEU Chi-restraints excluded: chain A residue 661 GLN Chi-restraints excluded: chain A residue 728 ASP Chi-restraints excluded: chain A residue 784 ILE Chi-restraints excluded: chain A residue 851 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 912 TYR Chi-restraints excluded: chain A residue 948 TYR Chi-restraints excluded: chain A residue 955 VAL Chi-restraints excluded: chain B residue 40 LEU Chi-restraints excluded: chain B residue 41 ILE Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 138 VAL Chi-restraints excluded: chain B residue 182 MET Chi-restraints excluded: chain B residue 252 ASP Chi-restraints excluded: chain C residue 35 SER Chi-restraints excluded: chain C residue 36 ILE Chi-restraints excluded: chain C residue 115 VAL Chi-restraints excluded: chain C residue 118 VAL Chi-restraints excluded: chain C residue 157 GLU Chi-restraints excluded: chain E residue 10 VAL Chi-restraints excluded: chain E residue 31 MET Chi-restraints excluded: chain E residue 32 ARG Chi-restraints excluded: chain E residue 45 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain F residue 81 ARG Chi-restraints excluded: chain G residue 48 GLU Chi-restraints excluded: chain G residue 128 THR Chi-restraints excluded: chain G residue 150 ILE Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 147 HIS Chi-restraints excluded: chain H residue 170 ILE Chi-restraints excluded: chain H residue 184 VAL Chi-restraints excluded: chain H residue 208 HIS Chi-restraints excluded: chain I residue 52 VAL Chi-restraints excluded: chain I residue 58 HIS Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 191 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 172 optimal weight: 6.9990 chunk 49 optimal weight: 1.9990 chunk 149 optimal weight: 0.7980 chunk 23 optimal weight: 2.9990 chunk 44 optimal weight: 5.9990 chunk 162 optimal weight: 4.9990 chunk 67 optimal weight: 1.9990 chunk 166 optimal weight: 0.7980 chunk 20 optimal weight: 1.9990 chunk 29 optimal weight: 0.9980 chunk 142 optimal weight: 0.8980 overall best weight: 1.0982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 501 HIS ** A 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 269 GLN ** C 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 79 GLN I 171 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3782 r_free = 0.3782 target = 0.150755 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.121128 restraints weight = 22215.166| |-----------------------------------------------------------------------------| r_work (start): 0.3427 rms_B_bonded: 2.26 r_work: 0.3179 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work: 0.3052 rms_B_bonded: 4.95 restraints_weight: 0.2500 r_work (final): 0.3052 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 moved from start: 0.2486 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 16947 Z= 0.218 Angle : 0.576 12.310 22979 Z= 0.286 Chirality : 0.043 0.212 2598 Planarity : 0.004 0.045 2917 Dihedral : 5.656 56.310 2399 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 3.25 % Allowed : 21.60 % Favored : 75.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.10 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.21 (0.19), residues: 2030 helix: 1.07 (0.21), residues: 669 sheet: -0.52 (0.23), residues: 518 loop : -0.77 (0.21), residues: 843 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP H 164 HIS 0.004 0.001 HIS A 501 PHE 0.015 0.001 PHE A 324 TYR 0.026 0.001 TYR A 179 ARG 0.010 0.001 ARG A 275 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4078.11 seconds wall clock time: 73 minutes 38.39 seconds (4418.39 seconds total)