Starting phenix.real_space_refine on Mon Jun 16 15:14:06 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7k0m_22602/06_2025/7k0m_22602.cif Found real_map, /net/cci-nas-00/data/ceres_data/7k0m_22602/06_2025/7k0m_22602.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7k0m_22602/06_2025/7k0m_22602.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7k0m_22602/06_2025/7k0m_22602.map" model { file = "/net/cci-nas-00/data/ceres_data/7k0m_22602/06_2025/7k0m_22602.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7k0m_22602/06_2025/7k0m_22602.cif" } resolution = 2.9 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= 0.121 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: 5 Type Number sf(0) Gaussians P 4 5.49 5 S 100 5.16 5 C 12006 2.51 5 N 3116 2.21 5 O 3352 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 76 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 18578 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 3582 Number of conformers: 1 Conformer: "" Number of residues, atoms: 464, 3582 Classifications: {'peptide': 464} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 22, 'TRANS': 441} Unresolved non-hydrogen bonds: 57 Unresolved non-hydrogen angles: 71 Unresolved non-hydrogen dihedrals: 46 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 3, 'ARG:plan': 1, 'ASP:plan': 1, 'TYR:plan': 1} Unresolved non-hydrogen planarities: 31 Chain: "B" Number of atoms: 3883 Number of conformers: 1 Conformer: "" Number of residues, atoms: 492, 3883 Classifications: {'peptide': 492} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 17, 'TRANS': 474} Unresolved non-hydrogen bonds: 21 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "C" Number of atoms: 476 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 476 Classifications: {'peptide': 62} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PTRANS': 2, 'TRANS': 59} Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 79 Unresolved non-hydrogen dihedrals: 56 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'HIS:plan': 2, 'PHE:plan': 1, 'GLU:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 36 Chain: "D" Number of atoms: 1230 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1230 Classifications: {'peptide': 153} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 8, 'TRANS': 144} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "B" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 56 Unusual residues: {'PLP': 1, 'POV': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 76 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'POV:plan-3': 1, 'POV:plan-2': 1, 'POV:plan-1': 2} Unresolved non-hydrogen planarities: 14 Chain: "C" Number of atoms: 34 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 34 Unusual residues: {'POV': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 122 Unresolved non-hydrogen angles: 149 Unresolved non-hydrogen dihedrals: 107 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'POV:plan-3': 3, 'POV:plan-2': 3, 'POV:plan-1': 3} Unresolved non-hydrogen planarities: 36 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'POV': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 76 Unresolved non-hydrogen angles: 94 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'POV:plan-3': 2, 'POV:plan-2': 2, 'POV:plan-1': 1} Unresolved non-hydrogen planarities: 19 Chain: "F" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 56 Unusual residues: {'PLP': 1, 'POV': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 64 Unresolved non-hydrogen angles: 76 Unresolved non-hydrogen dihedrals: 57 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'POV:plan-3': 1, 'POV:plan-2': 1, 'POV:plan-1': 2} Unresolved non-hydrogen planarities: 14 Restraints were copied for chains: E, F, G, H Time building chain proxies: 14.35, per 1000 atoms: 0.77 Number of scatterers: 18578 At special positions: 0 Unit cell: (151.755, 101.505, 118.59, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 100 16.00 P 4 15.00 O 3352 8.00 N 3116 7.00 C 12006 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 4.78 Conformation dependent library (CDL) restraints added in 2.5 seconds 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4344 Finding SS restraints... Secondary structure from input PDB file: 100 helices and 14 sheets defined 55.0% alpha, 8.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.16 Creating SS restraints... Processing helix chain 'A' and resid 10 through 19 Processing helix chain 'A' and resid 21 through 40 Processing helix chain 'A' and resid 53 through 64 Processing helix chain 'A' and resid 77 through 81 removed outlier: 3.573A pdb=" N ASN A 81 " --> pdb=" O PRO A 78 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 128 Processing helix chain 'A' and resid 142 through 156 removed outlier: 3.680A pdb=" N LEU A 146 " --> pdb=" O PHE A 142 " (cutoff:3.500A) Processing helix chain 'A' and resid 166 through 179 removed outlier: 4.155A pdb=" N ILE A 171 " --> pdb=" O GLY A 167 " (cutoff:3.500A) Proline residue: A 176 - end of helix Processing helix chain 'A' and resid 192 through 202 Processing helix chain 'A' and resid 213 through 231 removed outlier: 3.587A pdb=" N LYS A 230 " --> pdb=" O ILE A 226 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN A 231 " --> pdb=" O GLU A 227 " (cutoff:3.500A) Processing helix chain 'A' and resid 231 through 236 Processing helix chain 'A' and resid 256 through 268 Processing helix chain 'A' and resid 288 through 294 removed outlier: 3.672A pdb=" N HIS A 292 " --> pdb=" O GLY A 288 " (cutoff:3.500A) Processing helix chain 'A' and resid 296 through 300 Processing helix chain 'A' and resid 321 through 332 removed outlier: 4.769A pdb=" N HIS A 327 " --> pdb=" O PHE A 323 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N GLN A 328 " --> pdb=" O VAL A 324 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ARG A 329 " --> pdb=" O ILE A 325 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU A 330 " --> pdb=" O ASP A 326 " (cutoff:3.500A) Processing helix chain 'A' and resid 332 through 337 Processing helix chain 'A' and resid 342 through 359 removed outlier: 3.586A pdb=" N ASN A 359 " --> pdb=" O ILE A 355 " (cutoff:3.500A) Processing helix chain 'A' and resid 360 through 378 removed outlier: 4.307A pdb=" N ALA A 364 " --> pdb=" O PRO A 360 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N GLN A 378 " --> pdb=" O HIS A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 421 removed outlier: 4.002A pdb=" N ASP A 408 " --> pdb=" O SER A 404 " (cutoff:3.500A) Processing helix chain 'A' and resid 453 through 473 removed outlier: 3.670A pdb=" N LEU A 473 " --> pdb=" O GLN A 469 " (cutoff:3.500A) Processing helix chain 'B' and resid 67 through 94 Processing helix chain 'B' and resid 105 through 109 Processing helix chain 'B' and resid 116 through 119 Processing helix chain 'B' and resid 120 through 126 Processing helix chain 'B' and resid 130 through 134 Processing helix chain 'B' and resid 186 through 200 Processing helix chain 'B' and resid 213 through 228 removed outlier: 3.727A pdb=" N GLU B 217 " --> pdb=" O LEU B 213 " (cutoff:3.500A) Processing helix chain 'B' and resid 237 through 250 removed outlier: 3.726A pdb=" N ASN B 242 " --> pdb=" O GLY B 238 " (cutoff:3.500A) Proline residue: B 247 - end of helix Processing helix chain 'B' and resid 263 through 273 Processing helix chain 'B' and resid 284 through 299 Processing helix chain 'B' and resid 326 through 338 Processing helix chain 'B' and resid 358 through 363 Processing helix chain 'B' and resid 366 through 370 Processing helix chain 'B' and resid 391 through 401 Processing helix chain 'B' and resid 402 through 408 removed outlier: 3.529A pdb=" N ALA B 408 " --> pdb=" O SER B 404 " (cutoff:3.500A) Processing helix chain 'B' and resid 412 through 428 Processing helix chain 'B' and resid 436 through 455 Processing helix chain 'B' and resid 475 through 489 removed outlier: 4.091A pdb=" N GLY B 480 " --> pdb=" O PRO B 476 " (cutoff:3.500A) Processing helix chain 'B' and resid 517 through 536 Processing helix chain 'C' and resid 9 through 24 Processing helix chain 'C' and resid 25 through 29 removed outlier: 3.687A pdb=" N MET C 28 " --> pdb=" O ALA C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 30 through 55 Processing helix chain 'C' and resid 58 through 69 Processing helix chain 'D' and resid 11 through 19 removed outlier: 3.927A pdb=" N VAL D 16 " --> pdb=" O ASN D 13 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N MET D 17 " --> pdb=" O THR D 14 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N SER D 19 " --> pdb=" O VAL D 16 " (cutoff:3.500A) Processing helix chain 'D' and resid 21 through 39 Processing helix chain 'D' and resid 44 through 66 Processing helix chain 'D' and resid 84 through 89 Processing helix chain 'D' and resid 90 through 93 Processing helix chain 'D' and resid 96 through 117 Proline residue: D 106 - end of helix Processing helix chain 'D' and resid 120 through 136 Processing helix chain 'D' and resid 146 through 150 Processing helix chain 'G' and resid 9 through 24 Processing helix chain 'G' and resid 25 through 29 removed outlier: 3.686A pdb=" N MET G 28 " --> pdb=" O ALA G 25 " (cutoff:3.500A) Processing helix chain 'G' and resid 30 through 55 Processing helix chain 'G' and resid 58 through 69 Processing helix chain 'H' and resid 11 through 19 removed outlier: 3.927A pdb=" N VAL H 16 " --> pdb=" O ASN H 13 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N MET H 17 " --> pdb=" O THR H 14 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N SER H 19 " --> pdb=" O VAL H 16 " (cutoff:3.500A) Processing helix chain 'H' and resid 21 through 39 Processing helix chain 'H' and resid 44 through 66 Processing helix chain 'H' and resid 84 through 89 Processing helix chain 'H' and resid 90 through 93 Processing helix chain 'H' and resid 96 through 117 Proline residue: H 106 - end of helix Processing helix chain 'H' and resid 120 through 136 Processing helix chain 'H' and resid 146 through 150 Processing helix chain 'E' and resid 11 through 19 Processing helix chain 'E' and resid 21 through 40 Processing helix chain 'E' and resid 53 through 64 Processing helix chain 'E' and resid 77 through 81 removed outlier: 3.573A pdb=" N ASN E 81 " --> pdb=" O PRO E 78 " (cutoff:3.500A) Processing helix chain 'E' and resid 114 through 128 Processing helix chain 'E' and resid 142 through 156 removed outlier: 3.680A pdb=" N LEU E 146 " --> pdb=" O PHE E 142 " (cutoff:3.500A) Processing helix chain 'E' and resid 166 through 179 removed outlier: 4.155A pdb=" N ILE E 171 " --> pdb=" O GLY E 167 " (cutoff:3.500A) Proline residue: E 176 - end of helix Processing helix chain 'E' and resid 192 through 202 Processing helix chain 'E' and resid 213 through 231 removed outlier: 3.587A pdb=" N LYS E 230 " --> pdb=" O ILE E 226 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN E 231 " --> pdb=" O GLU E 227 " (cutoff:3.500A) Processing helix chain 'E' and resid 231 through 236 Processing helix chain 'E' and resid 256 through 268 Processing helix chain 'E' and resid 288 through 294 removed outlier: 3.671A pdb=" N HIS E 292 " --> pdb=" O GLY E 288 " (cutoff:3.500A) Processing helix chain 'E' and resid 296 through 300 Processing helix chain 'E' and resid 321 through 332 removed outlier: 4.768A pdb=" N HIS E 327 " --> pdb=" O PHE E 323 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N GLN E 328 " --> pdb=" O VAL E 324 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ARG E 329 " --> pdb=" O ILE E 325 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N LEU E 330 " --> pdb=" O ASP E 326 " (cutoff:3.500A) Processing helix chain 'E' and resid 332 through 337 Processing helix chain 'E' and resid 342 through 359 removed outlier: 3.587A pdb=" N ASN E 359 " --> pdb=" O ILE E 355 " (cutoff:3.500A) Processing helix chain 'E' and resid 360 through 378 removed outlier: 4.307A pdb=" N ALA E 364 " --> pdb=" O PRO E 360 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLN E 378 " --> pdb=" O HIS E 374 " (cutoff:3.500A) Processing helix chain 'E' and resid 404 through 421 removed outlier: 4.002A pdb=" N ASP E 408 " --> pdb=" O SER E 404 " (cutoff:3.500A) Processing helix chain 'E' and resid 453 through 473 removed outlier: 3.670A pdb=" N LEU E 473 " --> pdb=" O GLN E 469 " (cutoff:3.500A) Processing helix chain 'F' and resid 67 through 94 Processing helix chain 'F' and resid 105 through 109 Processing helix chain 'F' and resid 116 through 119 Processing helix chain 'F' and resid 120 through 126 Processing helix chain 'F' and resid 130 through 134 Processing helix chain 'F' and resid 186 through 200 Processing helix chain 'F' and resid 213 through 228 removed outlier: 3.727A pdb=" N GLU F 217 " --> pdb=" O LEU F 213 " (cutoff:3.500A) Processing helix chain 'F' and resid 237 through 250 removed outlier: 3.725A pdb=" N ASN F 242 " --> pdb=" O GLY F 238 " (cutoff:3.500A) Proline residue: F 247 - end of helix Processing helix chain 'F' and resid 263 through 273 Processing helix chain 'F' and resid 284 through 299 Processing helix chain 'F' and resid 326 through 338 Processing helix chain 'F' and resid 358 through 363 Processing helix chain 'F' and resid 366 through 370 Processing helix chain 'F' and resid 391 through 401 Processing helix chain 'F' and resid 402 through 408 removed outlier: 3.529A pdb=" N ALA F 408 " --> pdb=" O SER F 404 " (cutoff:3.500A) Processing helix chain 'F' and resid 412 through 428 Processing helix chain 'F' and resid 436 through 455 Processing helix chain 'F' and resid 475 through 489 removed outlier: 4.090A pdb=" N GLY F 480 " --> pdb=" O PRO F 476 " (cutoff:3.500A) Processing helix chain 'F' and resid 517 through 536 Processing sheet with id=AA1, first strand: chain 'A' and resid 94 through 95 Processing sheet with id=AA2, first strand: chain 'A' and resid 160 through 164 removed outlier: 6.971A pdb=" N ILE A 271 " --> pdb=" O LEU A 302 " (cutoff:3.500A) removed outlier: 8.294A pdb=" N SER A 304 " --> pdb=" O ILE A 271 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N LEU A 273 " --> pdb=" O SER A 304 " (cutoff:3.500A) removed outlier: 8.806A pdb=" N ASN A 306 " --> pdb=" O LEU A 273 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N ARG A 240 " --> pdb=" O ARG A 270 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N PHE A 272 " --> pdb=" O ARG A 240 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N ILE A 242 " --> pdb=" O PHE A 272 " (cutoff:3.500A) removed outlier: 7.602A pdb=" N GLU A 274 " --> pdb=" O ILE A 242 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N VAL A 244 " --> pdb=" O GLU A 274 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP A 188 " --> pdb=" O VAL A 243 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N GLU A 245 " --> pdb=" O ASP A 188 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 383 through 386 removed outlier: 4.179A pdb=" N THR A 427 " --> pdb=" O ARG A 445 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 61 through 62 removed outlier: 3.542A pdb=" N ALA B 62 " --> pdb=" O GLY B 462 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLY B 462 " --> pdb=" O ALA B 62 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'B' and resid 145 through 152 removed outlier: 7.042A pdb=" N VAL B 146 " --> pdb=" O ILE B 167 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE B 167 " --> pdb=" O VAL B 146 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILE B 148 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N ASN B 165 " --> pdb=" O ILE B 148 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N GLU B 150 " --> pdb=" O THR B 163 " (cutoff:3.500A) removed outlier: 7.816A pdb=" N GLY B 492 " --> pdb=" O GLY B 169 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE B 171 " --> pdb=" O GLY B 492 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 231 through 235 removed outlier: 6.405A pdb=" N LEU B 341 " --> pdb=" O VAL B 372 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N MET B 374 " --> pdb=" O LEU B 341 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N LEU B 343 " --> pdb=" O MET B 374 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N THR B 376 " --> pdb=" O LEU B 343 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ILE B 310 " --> pdb=" O TYR B 340 " (cutoff:3.500A) removed outlier: 7.620A pdb=" N TYR B 342 " --> pdb=" O ILE B 310 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N ILE B 312 " --> pdb=" O TYR B 342 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ASP B 344 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N VAL B 314 " --> pdb=" O ASP B 344 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP B 259 " --> pdb=" O LEU B 313 " (cutoff:3.500A) removed outlier: 8.439A pdb=" N GLU B 315 " --> pdb=" O ASP B 259 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 468 through 472 removed outlier: 3.795A pdb=" N VAL B 494 " --> pdb=" O ARG B 509 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 94 through 95 Processing sheet with id=AA9, first strand: chain 'E' and resid 160 through 164 removed outlier: 3.662A pdb=" N LEU E 302 " --> pdb=" O ILE E 271 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N ARG E 240 " --> pdb=" O ARG E 270 " (cutoff:3.500A) removed outlier: 7.794A pdb=" N PHE E 272 " --> pdb=" O ARG E 240 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N ILE E 242 " --> pdb=" O PHE E 272 " (cutoff:3.500A) removed outlier: 7.601A pdb=" N GLU E 274 " --> pdb=" O ILE E 242 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N VAL E 244 " --> pdb=" O GLU E 274 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASP E 188 " --> pdb=" O VAL E 243 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N GLU E 245 " --> pdb=" O ASP E 188 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 383 through 386 removed outlier: 4.179A pdb=" N THR E 427 " --> pdb=" O ARG E 445 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 61 through 62 removed outlier: 3.541A pdb=" N ALA F 62 " --> pdb=" O GLY F 462 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLY F 462 " --> pdb=" O ALA F 62 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'F' and resid 145 through 152 removed outlier: 7.041A pdb=" N VAL F 146 " --> pdb=" O ILE F 167 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N ILE F 167 " --> pdb=" O VAL F 146 " (cutoff:3.500A) removed outlier: 7.629A pdb=" N ILE F 148 " --> pdb=" O ASN F 165 " (cutoff:3.500A) removed outlier: 7.811A pdb=" N ASN F 165 " --> pdb=" O ILE F 148 " (cutoff:3.500A) removed outlier: 4.979A pdb=" N GLU F 150 " --> pdb=" O THR F 163 " (cutoff:3.500A) removed outlier: 7.816A pdb=" N GLY F 492 " --> pdb=" O GLY F 169 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE F 171 " --> pdb=" O GLY F 492 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 231 through 235 removed outlier: 6.406A pdb=" N LEU F 341 " --> pdb=" O VAL F 372 " (cutoff:3.500A) removed outlier: 7.452A pdb=" N MET F 374 " --> pdb=" O LEU F 341 " (cutoff:3.500A) removed outlier: 6.190A pdb=" N LEU F 343 " --> pdb=" O MET F 374 " (cutoff:3.500A) removed outlier: 8.075A pdb=" N THR F 376 " --> pdb=" O LEU F 343 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ILE F 310 " --> pdb=" O TYR F 340 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N TYR F 342 " --> pdb=" O ILE F 310 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N ILE F 312 " --> pdb=" O TYR F 342 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N ASP F 344 " --> pdb=" O ILE F 312 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N VAL F 314 " --> pdb=" O ASP F 344 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP F 259 " --> pdb=" O LEU F 313 " (cutoff:3.500A) removed outlier: 8.438A pdb=" N GLU F 315 " --> pdb=" O ASP F 259 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 468 through 472 removed outlier: 3.795A pdb=" N VAL F 494 " --> pdb=" O ARG F 509 " (cutoff:3.500A) 957 hydrogen bonds defined for protein. 2721 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: 6.26 Time building geometry restraints manager: 5.60 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 5932 1.34 - 1.46: 4212 1.46 - 1.58: 8648 1.58 - 1.70: 2 1.70 - 1.82: 170 Bond restraints: 18964 Sorted by residual: bond pdb=" O4P PLP F 603 " pdb=" P PLP F 603 " ideal model delta sigma weight residual 1.610 1.823 -0.213 2.00e-02 2.50e+03 1.14e+02 bond pdb=" O4P PLP B 601 " pdb=" P PLP B 601 " ideal model delta sigma weight residual 1.610 1.823 -0.213 2.00e-02 2.50e+03 1.13e+02 bond pdb=" C29 POV D 901 " pdb="C210 POV D 901 " ideal model delta sigma weight residual 1.333 1.522 -0.189 2.00e-02 2.50e+03 8.89e+01 bond pdb=" C29 POV H 901 " pdb="C210 POV H 901 " ideal model delta sigma weight residual 1.333 1.520 -0.187 2.00e-02 2.50e+03 8.79e+01 bond pdb=" O12 POV F 601 " pdb=" P POV F 601 " ideal model delta sigma weight residual 1.657 1.741 -0.084 2.00e-02 2.50e+03 1.78e+01 ... (remaining 18959 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.62: 25529 3.62 - 7.24: 73 7.24 - 10.86: 12 10.86 - 14.48: 2 14.48 - 18.11: 4 Bond angle restraints: 25620 Sorted by residual: angle pdb=" C29 POV D 901 " pdb="C210 POV D 901 " pdb="C211 POV D 901 " ideal model delta sigma weight residual 127.67 109.56 18.11 3.00e+00 1.11e-01 3.64e+01 angle pdb=" C29 POV H 901 " pdb="C210 POV H 901 " pdb="C211 POV H 901 " ideal model delta sigma weight residual 127.67 109.59 18.08 3.00e+00 1.11e-01 3.63e+01 angle pdb=" C28 POV D 901 " pdb=" C29 POV D 901 " pdb="C210 POV D 901 " ideal model delta sigma weight residual 127.79 110.42 17.37 3.00e+00 1.11e-01 3.35e+01 angle pdb=" C28 POV H 901 " pdb=" C29 POV H 901 " pdb="C210 POV H 901 " ideal model delta sigma weight residual 127.79 110.43 17.36 3.00e+00 1.11e-01 3.35e+01 angle pdb=" O3P PLP F 603 " pdb=" P PLP F 603 " pdb=" O4P PLP F 603 " ideal model delta sigma weight residual 109.50 95.51 13.99 3.00e+00 1.11e-01 2.17e+01 ... (remaining 25615 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.30: 10829 23.30 - 46.61: 495 46.61 - 69.91: 38 69.91 - 93.21: 16 93.21 - 116.52: 2 Dihedral angle restraints: 11380 sinusoidal: 4594 harmonic: 6786 Sorted by residual: dihedral pdb=" C5A PLP B 601 " pdb=" O4P PLP B 601 " pdb=" P PLP B 601 " pdb=" O1P PLP B 601 " ideal model delta sinusoidal sigma weight residual 76.43 -167.06 -116.52 1 2.00e+01 2.50e-03 3.47e+01 dihedral pdb=" C5A PLP F 603 " pdb=" O4P PLP F 603 " pdb=" P PLP F 603 " pdb=" O1P PLP F 603 " ideal model delta sinusoidal sigma weight residual 76.43 -167.07 -116.51 1 2.00e+01 2.50e-03 3.47e+01 dihedral pdb=" CA THR B 501 " pdb=" C THR B 501 " pdb=" N PRO B 502 " pdb=" CA PRO B 502 " ideal model delta harmonic sigma weight residual 180.00 160.80 19.20 0 5.00e+00 4.00e-02 1.47e+01 ... (remaining 11377 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.039: 2022 0.039 - 0.078: 596 0.078 - 0.117: 204 0.117 - 0.156: 28 0.156 - 0.195: 4 Chirality restraints: 2854 Sorted by residual: chirality pdb=" CA THR D 105 " pdb=" N THR D 105 " pdb=" C THR D 105 " pdb=" CB THR D 105 " both_signs ideal model delta sigma weight residual False 2.53 2.33 0.20 2.00e-01 2.50e+01 9.53e-01 chirality pdb=" CA THR H 105 " pdb=" N THR H 105 " pdb=" C THR H 105 " pdb=" CB THR H 105 " both_signs ideal model delta sigma weight residual False 2.53 2.33 0.19 2.00e-01 2.50e+01 9.18e-01 chirality pdb=" CA GLU E 400 " pdb=" N GLU E 400 " pdb=" C GLU E 400 " pdb=" CB GLU E 400 " both_signs ideal model delta sigma weight residual False 2.51 2.68 -0.17 2.00e-01 2.50e+01 7.59e-01 ... (remaining 2851 not shown) Planarity restraints: 3244 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C28 POV D 901 " -0.033 2.00e-02 2.50e+03 3.30e-02 1.09e+01 pdb=" C29 POV D 901 " 0.034 2.00e-02 2.50e+03 pdb="C210 POV D 901 " 0.032 2.00e-02 2.50e+03 pdb="C211 POV D 901 " -0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C28 POV H 901 " 0.033 2.00e-02 2.50e+03 3.30e-02 1.09e+01 pdb=" C29 POV H 901 " -0.034 2.00e-02 2.50e+03 pdb="C210 POV H 901 " -0.032 2.00e-02 2.50e+03 pdb="C211 POV H 901 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU E 398 " 0.012 2.00e-02 2.50e+03 2.36e-02 5.56e+00 pdb=" C LEU E 398 " -0.041 2.00e-02 2.50e+03 pdb=" O LEU E 398 " 0.015 2.00e-02 2.50e+03 pdb=" N GLU E 399 " 0.014 2.00e-02 2.50e+03 ... (remaining 3241 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 2674 2.75 - 3.29: 17170 3.29 - 3.83: 29651 3.83 - 4.36: 35730 4.36 - 4.90: 64292 Nonbonded interactions: 149517 Sorted by model distance: nonbonded pdb=" OH TYR A 178 " pdb=" O VAL A 324 " model vdw 2.218 3.040 nonbonded pdb=" OH TYR E 178 " pdb=" O VAL E 324 " model vdw 2.219 3.040 nonbonded pdb=" NZ LYS E 264 " pdb=" O ASP E 299 " model vdw 2.226 3.120 nonbonded pdb=" NZ LYS A 264 " pdb=" O ASP A 299 " model vdw 2.226 3.120 nonbonded pdb=" OG1 THR D 84 " pdb=" OE1 GLU D 87 " model vdw 2.253 3.040 ... (remaining 149512 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: 0.05 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' } ncs_group { reference = (chain 'B' and resid 53 through 544) selection = (chain 'F' and resid 53 through 544) } ncs_group { reference = chain 'C' selection = chain 'G' } ncs_group { reference = chain 'D' selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 0.720 Check model and map are aligned: 0.130 Set scattering table: 0.170 Process input model: 47.110 Find NCS groups from input model: 0.870 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: 0.010 Load rotamer database and sin/cos tables:13.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 65.220 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7543 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 0.213 18966 Z= 0.234 Angle : 0.686 18.105 25620 Z= 0.345 Chirality : 0.043 0.195 2854 Planarity : 0.004 0.053 3244 Dihedral : 12.970 116.518 7036 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.05 (0.18), residues: 2326 helix: 1.88 (0.16), residues: 1122 sheet: 0.35 (0.34), residues: 226 loop : -0.60 (0.20), residues: 978 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 32 HIS 0.005 0.001 HIS E 24 PHE 0.015 0.001 PHE A 168 TYR 0.029 0.001 TYR A 166 ARG 0.003 0.000 ARG F 450 Details of bonding type rmsd hydrogen bonds : bond 0.14414 ( 957) hydrogen bonds : angle 5.19092 ( 2721) covalent geometry : bond 0.00477 (18964) covalent geometry : angle 0.68613 (25620) Misc. bond : bond 0.02839 ( 2) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 253 time to evaluate : 1.860 Fit side-chains REVERT: A 81 ASN cc_start: 0.7322 (m-40) cc_final: 0.6844 (m-40) REVERT: A 205 ASP cc_start: 0.7173 (m-30) cc_final: 0.6956 (m-30) REVERT: A 230 LYS cc_start: 0.7071 (mtpt) cc_final: 0.6719 (mptt) REVERT: A 417 ASP cc_start: 0.6944 (m-30) cc_final: 0.6672 (m-30) REVERT: B 95 ARG cc_start: 0.7806 (mmm160) cc_final: 0.7567 (mpp-170) REVERT: B 149 MET cc_start: 0.8215 (mtp) cc_final: 0.7977 (mtp) REVERT: B 221 GLU cc_start: 0.6733 (pp20) cc_final: 0.6513 (pp20) REVERT: B 271 ARG cc_start: 0.7447 (mmt90) cc_final: 0.7162 (mtp180) REVERT: B 281 LYS cc_start: 0.8035 (tttm) cc_final: 0.7749 (mtpp) REVERT: B 286 GLN cc_start: 0.7636 (mp10) cc_final: 0.7345 (mp10) REVERT: B 290 LYS cc_start: 0.7356 (tttp) cc_final: 0.6910 (ttmm) REVERT: B 436 LYS cc_start: 0.7269 (tppt) cc_final: 0.6794 (ttpt) REVERT: E 81 ASN cc_start: 0.7364 (m-40) cc_final: 0.6902 (m-40) REVERT: E 417 ASP cc_start: 0.6969 (m-30) cc_final: 0.6652 (m-30) REVERT: F 95 ARG cc_start: 0.7805 (mmm160) cc_final: 0.7577 (mpp-170) REVERT: F 149 MET cc_start: 0.8271 (mtp) cc_final: 0.8023 (mtp) REVERT: F 221 GLU cc_start: 0.6734 (pp20) cc_final: 0.6506 (pp20) REVERT: F 271 ARG cc_start: 0.7437 (mmt90) cc_final: 0.7160 (mtp180) REVERT: F 281 LYS cc_start: 0.8047 (tttm) cc_final: 0.7759 (mtpp) REVERT: F 286 GLN cc_start: 0.7663 (mp10) cc_final: 0.7368 (mp10) REVERT: F 290 LYS cc_start: 0.7343 (tttp) cc_final: 0.6880 (ttmm) REVERT: F 436 LYS cc_start: 0.7264 (tppt) cc_final: 0.6809 (ttpt) outliers start: 0 outliers final: 0 residues processed: 253 average time/residue: 1.6432 time to fit residues: 456.6949 Evaluate side-chains 189 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 189 time to evaluate : 1.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 195 optimal weight: 3.9990 chunk 175 optimal weight: 0.9990 chunk 97 optimal weight: 2.9990 chunk 60 optimal weight: 0.9990 chunk 118 optimal weight: 0.7980 chunk 93 optimal weight: 0.4980 chunk 181 optimal weight: 3.9990 chunk 70 optimal weight: 2.9990 chunk 110 optimal weight: 5.9990 chunk 135 optimal weight: 0.7980 chunk 210 optimal weight: 1.9990 overall best weight: 0.8184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 77 HIS A 372 GLN B 429 GLN E 77 HIS E 372 GLN F 429 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.133300 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3220 r_free = 0.3220 target = 0.103249 restraints weight = 22363.436| |-----------------------------------------------------------------------------| r_work (start): 0.3192 rms_B_bonded: 2.40 r_work: 0.3039 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.2892 rms_B_bonded: 4.74 restraints_weight: 0.2500 r_work (final): 0.2892 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7727 moved from start: 0.0851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 18966 Z= 0.130 Angle : 0.515 6.472 25620 Z= 0.273 Chirality : 0.042 0.193 2854 Planarity : 0.005 0.050 3244 Dihedral : 7.551 92.719 2724 Min Nonbonded Distance : 2.548 Molprobity Statistics. All-atom Clashscore : 4.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 1.45 % Allowed : 7.03 % Favored : 91.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.18), residues: 2326 helix: 1.87 (0.15), residues: 1160 sheet: 0.60 (0.32), residues: 260 loop : -0.53 (0.20), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 32 HIS 0.004 0.001 HIS A 24 PHE 0.016 0.001 PHE E 209 TYR 0.013 0.001 TYR E 166 ARG 0.005 0.000 ARG E 233 Details of bonding type rmsd hydrogen bonds : bond 0.04610 ( 957) hydrogen bonds : angle 4.25949 ( 2721) covalent geometry : bond 0.00301 (18964) covalent geometry : angle 0.51454 (25620) Misc. bond : bond 0.00096 ( 2) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 202 time to evaluate : 2.085 Fit side-chains revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7856 (OUTLIER) cc_final: 0.7493 (tt) REVERT: A 81 ASN cc_start: 0.7574 (m-40) cc_final: 0.7075 (m-40) REVERT: A 205 ASP cc_start: 0.7461 (m-30) cc_final: 0.7216 (m-30) REVERT: A 230 LYS cc_start: 0.6924 (mtpt) cc_final: 0.6489 (mptt) REVERT: A 417 ASP cc_start: 0.6954 (m-30) cc_final: 0.6647 (m-30) REVERT: B 95 ARG cc_start: 0.7923 (mmm160) cc_final: 0.7382 (mpp-170) REVERT: B 149 MET cc_start: 0.8814 (mtp) cc_final: 0.8602 (mtp) REVERT: B 159 SER cc_start: 0.8655 (m) cc_final: 0.8380 (p) REVERT: B 271 ARG cc_start: 0.8034 (mmt90) cc_final: 0.7287 (mtp180) REVERT: B 281 LYS cc_start: 0.8222 (tttm) cc_final: 0.7935 (mtpp) REVERT: B 286 GLN cc_start: 0.7743 (mp10) cc_final: 0.7469 (mp10) REVERT: B 290 LYS cc_start: 0.7614 (tttp) cc_final: 0.7166 (ttmm) REVERT: B 436 LYS cc_start: 0.7122 (tppt) cc_final: 0.6650 (ttpt) REVERT: C 13 MET cc_start: 0.6584 (OUTLIER) cc_final: 0.6180 (mmm) REVERT: C 28 MET cc_start: 0.8706 (OUTLIER) cc_final: 0.8382 (mtm) REVERT: E 46 LEU cc_start: 0.7844 (OUTLIER) cc_final: 0.7460 (tt) REVERT: E 81 ASN cc_start: 0.7594 (m-40) cc_final: 0.7092 (m-40) REVERT: E 230 LYS cc_start: 0.6933 (mtpt) cc_final: 0.6498 (mptt) REVERT: E 413 GLN cc_start: 0.7411 (tp40) cc_final: 0.6852 (mm-40) REVERT: E 417 ASP cc_start: 0.7015 (m-30) cc_final: 0.6611 (m-30) REVERT: F 95 ARG cc_start: 0.7886 (mmm160) cc_final: 0.7364 (mpp-170) REVERT: F 149 MET cc_start: 0.8831 (mtp) cc_final: 0.8607 (mtp) REVERT: F 159 SER cc_start: 0.8664 (m) cc_final: 0.8396 (p) REVERT: F 271 ARG cc_start: 0.8031 (mmt90) cc_final: 0.7289 (mtp180) REVERT: F 281 LYS cc_start: 0.8233 (tttm) cc_final: 0.7936 (mtpp) REVERT: F 286 GLN cc_start: 0.7764 (mp10) cc_final: 0.7493 (mp10) REVERT: F 290 LYS cc_start: 0.7610 (tttp) cc_final: 0.7128 (ttmm) REVERT: F 436 LYS cc_start: 0.7122 (tppt) cc_final: 0.6664 (ttpt) outliers start: 28 outliers final: 9 residues processed: 215 average time/residue: 1.5203 time to fit residues: 362.0270 Evaluate side-chains 200 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 187 time to evaluate : 2.060 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 411 LEU Chi-restraints excluded: chain B residue 140 SER Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain C residue 28 MET Chi-restraints excluded: chain D residue 38 LEU Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain E residue 46 LEU Chi-restraints excluded: chain E residue 390 LEU Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain F residue 360 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 190 optimal weight: 2.9990 chunk 67 optimal weight: 1.9990 chunk 217 optimal weight: 2.9990 chunk 134 optimal weight: 0.9990 chunk 230 optimal weight: 0.5980 chunk 104 optimal weight: 0.9990 chunk 121 optimal weight: 50.0000 chunk 160 optimal weight: 1.9990 chunk 170 optimal weight: 1.9990 chunk 124 optimal weight: 0.3980 chunk 131 optimal weight: 6.9990 overall best weight: 0.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 77 HIS A 372 GLN E 77 HIS E 372 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.132860 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.102899 restraints weight = 22442.318| |-----------------------------------------------------------------------------| r_work (start): 0.3182 rms_B_bonded: 2.35 r_work: 0.3032 rms_B_bonded: 2.88 restraints_weight: 0.5000 r_work: 0.2887 rms_B_bonded: 4.68 restraints_weight: 0.2500 r_work (final): 0.2887 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7791 moved from start: 0.1104 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 18966 Z= 0.140 Angle : 0.514 6.499 25620 Z= 0.271 Chirality : 0.042 0.185 2854 Planarity : 0.004 0.050 3244 Dihedral : 6.640 70.346 2724 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 4.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 1.65 % Allowed : 8.89 % Favored : 89.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.19 (0.18), residues: 2326 helix: 1.90 (0.15), residues: 1162 sheet: 0.39 (0.32), residues: 268 loop : -0.54 (0.20), residues: 896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G 32 HIS 0.004 0.001 HIS F 403 PHE 0.018 0.002 PHE B 239 TYR 0.011 0.001 TYR E 164 ARG 0.003 0.000 ARG E 233 Details of bonding type rmsd hydrogen bonds : bond 0.04524 ( 957) hydrogen bonds : angle 4.08113 ( 2721) covalent geometry : bond 0.00334 (18964) covalent geometry : angle 0.51365 (25620) Misc. bond : bond 0.00092 ( 2) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 205 time to evaluate : 1.933 Fit side-chains revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7892 (OUTLIER) cc_final: 0.7610 (tt) REVERT: A 81 ASN cc_start: 0.7564 (m-40) cc_final: 0.7073 (m-40) REVERT: A 205 ASP cc_start: 0.7450 (m-30) cc_final: 0.7220 (m-30) REVERT: A 230 LYS cc_start: 0.6937 (mtpt) cc_final: 0.6522 (mptt) REVERT: A 414 GLU cc_start: 0.7895 (tp30) cc_final: 0.7645 (tp30) REVERT: A 417 ASP cc_start: 0.7041 (m-30) cc_final: 0.6763 (m-30) REVERT: B 95 ARG cc_start: 0.7878 (mmm160) cc_final: 0.7383 (mpp-170) REVERT: B 245 ASN cc_start: 0.8659 (m-40) cc_final: 0.8322 (m-40) REVERT: B 271 ARG cc_start: 0.8068 (mmt90) cc_final: 0.7315 (mtp180) REVERT: B 281 LYS cc_start: 0.8213 (tttm) cc_final: 0.7953 (mtpp) REVERT: B 286 GLN cc_start: 0.7754 (mp10) cc_final: 0.7481 (mp10) REVERT: B 290 LYS cc_start: 0.7700 (tttp) cc_final: 0.7249 (ttmm) REVERT: B 436 LYS cc_start: 0.7081 (tppt) cc_final: 0.6588 (ttpt) REVERT: C 13 MET cc_start: 0.6607 (OUTLIER) cc_final: 0.6216 (mmm) REVERT: E 30 ILE cc_start: 0.7875 (tt) cc_final: 0.7589 (tp) REVERT: E 46 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7577 (tt) REVERT: E 81 ASN cc_start: 0.7581 (m-40) cc_final: 0.7079 (t0) REVERT: E 230 LYS cc_start: 0.6944 (mtpt) cc_final: 0.6529 (mptt) REVERT: E 413 GLN cc_start: 0.7487 (tp40) cc_final: 0.6886 (mm-40) REVERT: E 414 GLU cc_start: 0.7929 (tp30) cc_final: 0.7683 (tp30) REVERT: E 417 ASP cc_start: 0.7056 (m-30) cc_final: 0.6636 (m-30) REVERT: E 420 MET cc_start: 0.6895 (OUTLIER) cc_final: 0.6509 (tpp) REVERT: F 95 ARG cc_start: 0.7873 (mmm160) cc_final: 0.7383 (mpp-170) REVERT: F 149 MET cc_start: 0.8818 (mtp) cc_final: 0.8618 (mtp) REVERT: F 245 ASN cc_start: 0.8662 (m-40) cc_final: 0.8328 (m-40) REVERT: F 271 ARG cc_start: 0.8069 (mmt90) cc_final: 0.7323 (mtp180) REVERT: F 281 LYS cc_start: 0.8199 (tttm) cc_final: 0.7938 (mtpp) REVERT: F 286 GLN cc_start: 0.7791 (mp10) cc_final: 0.7503 (mp10) REVERT: F 290 LYS cc_start: 0.7670 (tttp) cc_final: 0.7243 (ttmm) REVERT: F 436 LYS cc_start: 0.7059 (tppt) cc_final: 0.6585 (ttpt) outliers start: 32 outliers final: 12 residues processed: 221 average time/residue: 1.5710 time to fit residues: 383.1290 Evaluate side-chains 208 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 192 time to evaluate : 2.052 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 411 LEU Chi-restraints excluded: chain B residue 140 SER Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain D residue 38 LEU Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain E residue 46 LEU Chi-restraints excluded: chain E residue 163 ILE Chi-restraints excluded: chain E residue 390 LEU Chi-restraints excluded: chain E residue 411 LEU Chi-restraints excluded: chain E residue 420 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 125 optimal weight: 2.9990 chunk 181 optimal weight: 2.9990 chunk 153 optimal weight: 1.9990 chunk 6 optimal weight: 10.0000 chunk 24 optimal weight: 2.9990 chunk 13 optimal weight: 0.9990 chunk 23 optimal weight: 1.9990 chunk 2 optimal weight: 0.9990 chunk 107 optimal weight: 3.9990 chunk 165 optimal weight: 0.7980 chunk 192 optimal weight: 7.9990 overall best weight: 1.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 77 HIS A 372 GLN A 407 GLN E 77 HIS E 372 GLN E 407 GLN F 108 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3546 r_free = 0.3546 target = 0.131363 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3190 r_free = 0.3190 target = 0.101240 restraints weight = 22680.522| |-----------------------------------------------------------------------------| r_work (start): 0.3123 rms_B_bonded: 2.38 r_work: 0.2973 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.2825 rms_B_bonded: 4.74 restraints_weight: 0.2500 r_work (final): 0.2825 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7809 moved from start: 0.1263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 18966 Z= 0.172 Angle : 0.535 6.674 25620 Z= 0.281 Chirality : 0.043 0.186 2854 Planarity : 0.005 0.051 3244 Dihedral : 6.474 73.948 2724 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 3.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 2.28 % Allowed : 11.12 % Favored : 86.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.18), residues: 2326 helix: 1.83 (0.15), residues: 1162 sheet: 0.33 (0.32), residues: 268 loop : -0.62 (0.20), residues: 896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 32 HIS 0.004 0.001 HIS F 403 PHE 0.018 0.002 PHE E 209 TYR 0.012 0.001 TYR E 164 ARG 0.003 0.000 ARG A 233 Details of bonding type rmsd hydrogen bonds : bond 0.04844 ( 957) hydrogen bonds : angle 4.09006 ( 2721) covalent geometry : bond 0.00422 (18964) covalent geometry : angle 0.53457 (25620) Misc. bond : bond 0.00079 ( 2) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 198 time to evaluate : 2.075 Fit side-chains revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7886 (OUTLIER) cc_final: 0.7635 (tt) REVERT: A 81 ASN cc_start: 0.7581 (m-40) cc_final: 0.7064 (t0) REVERT: A 205 ASP cc_start: 0.7505 (m-30) cc_final: 0.7253 (m-30) REVERT: A 230 LYS cc_start: 0.6870 (mtpt) cc_final: 0.6438 (mptt) REVERT: A 406 GLU cc_start: 0.7337 (mp0) cc_final: 0.6940 (mp0) REVERT: A 413 GLN cc_start: 0.7527 (tp40) cc_final: 0.6966 (mm-40) REVERT: A 414 GLU cc_start: 0.7853 (tp30) cc_final: 0.7404 (tp30) REVERT: A 417 ASP cc_start: 0.7088 (m-30) cc_final: 0.6725 (m-30) REVERT: A 420 MET cc_start: 0.6965 (ttm) cc_final: 0.6734 (tpp) REVERT: B 95 ARG cc_start: 0.7916 (mmm160) cc_final: 0.7323 (mpp-170) REVERT: B 159 SER cc_start: 0.8812 (m) cc_final: 0.8551 (p) REVERT: B 162 TYR cc_start: 0.8622 (m-80) cc_final: 0.7732 (m-80) REVERT: B 271 ARG cc_start: 0.8049 (mmt90) cc_final: 0.7235 (mtp180) REVERT: B 281 LYS cc_start: 0.8282 (tttm) cc_final: 0.8000 (mtpp) REVERT: B 286 GLN cc_start: 0.7731 (mp10) cc_final: 0.7488 (mp10) REVERT: B 290 LYS cc_start: 0.7691 (tttp) cc_final: 0.7259 (ttmm) REVERT: B 436 LYS cc_start: 0.7009 (tppt) cc_final: 0.6563 (ttpt) REVERT: C 13 MET cc_start: 0.6612 (OUTLIER) cc_final: 0.6228 (mmm) REVERT: E 30 ILE cc_start: 0.7633 (tt) cc_final: 0.7357 (tp) REVERT: E 46 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7604 (tt) REVERT: E 81 ASN cc_start: 0.7589 (m-40) cc_final: 0.7083 (t0) REVERT: E 230 LYS cc_start: 0.6873 (mtpt) cc_final: 0.6444 (mptt) REVERT: E 414 GLU cc_start: 0.7859 (tp30) cc_final: 0.7419 (tp30) REVERT: E 417 ASP cc_start: 0.7124 (m-30) cc_final: 0.6865 (m-30) REVERT: F 95 ARG cc_start: 0.7878 (mmm160) cc_final: 0.7314 (mpp-170) REVERT: F 159 SER cc_start: 0.8818 (m) cc_final: 0.8559 (p) REVERT: F 162 TYR cc_start: 0.8642 (m-80) cc_final: 0.7758 (m-80) REVERT: F 271 ARG cc_start: 0.8046 (mmt90) cc_final: 0.7238 (mtp180) REVERT: F 281 LYS cc_start: 0.8234 (tttm) cc_final: 0.7945 (mtpp) REVERT: F 286 GLN cc_start: 0.7745 (mp10) cc_final: 0.7501 (mp10) REVERT: F 290 LYS cc_start: 0.7696 (tttp) cc_final: 0.7262 (ttmm) REVERT: F 436 LYS cc_start: 0.6994 (tppt) cc_final: 0.6545 (ttpt) REVERT: F 441 GLN cc_start: 0.7497 (mt0) cc_final: 0.7197 (tt0) outliers start: 44 outliers final: 19 residues processed: 226 average time/residue: 1.5827 time to fit residues: 396.3620 Evaluate side-chains 213 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 191 time to evaluate : 1.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain B residue 140 SER Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 38 LEU Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 10 VAL Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain E residue 38 LEU Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 46 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain E residue 163 ILE Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 360 VAL Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 160 optimal weight: 0.8980 chunk 166 optimal weight: 0.9990 chunk 5 optimal weight: 4.9990 chunk 94 optimal weight: 0.3980 chunk 85 optimal weight: 0.7980 chunk 35 optimal weight: 1.9990 chunk 172 optimal weight: 1.9990 chunk 44 optimal weight: 0.8980 chunk 72 optimal weight: 0.9990 chunk 156 optimal weight: 3.9990 chunk 103 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 77 HIS A 372 GLN D 85 HIS H 85 HIS E 77 HIS E 372 GLN E 407 GLN F 108 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.133487 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3215 r_free = 0.3215 target = 0.103034 restraints weight = 22676.519| |-----------------------------------------------------------------------------| r_work (start): 0.3183 rms_B_bonded: 2.43 r_work: 0.3027 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.2880 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.2880 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7776 moved from start: 0.1386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 18966 Z= 0.120 Angle : 0.483 6.509 25620 Z= 0.256 Chirality : 0.041 0.177 2854 Planarity : 0.004 0.048 3244 Dihedral : 6.237 74.572 2724 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 4.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 1.91 % Allowed : 12.31 % Favored : 85.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.26 (0.18), residues: 2326 helix: 1.98 (0.15), residues: 1164 sheet: 0.48 (0.32), residues: 264 loop : -0.58 (0.20), residues: 898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP G 32 HIS 0.002 0.001 HIS B 347 PHE 0.018 0.001 PHE F 239 TYR 0.010 0.001 TYR E 164 ARG 0.002 0.000 ARG E 233 Details of bonding type rmsd hydrogen bonds : bond 0.04087 ( 957) hydrogen bonds : angle 3.97777 ( 2721) covalent geometry : bond 0.00280 (18964) covalent geometry : angle 0.48328 (25620) Misc. bond : bond 0.00044 ( 2) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 192 time to evaluate : 2.042 Fit side-chains revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7872 (OUTLIER) cc_final: 0.7621 (tt) REVERT: A 81 ASN cc_start: 0.7493 (m-40) cc_final: 0.6988 (t0) REVERT: A 205 ASP cc_start: 0.7425 (m-30) cc_final: 0.7193 (m-30) REVERT: A 230 LYS cc_start: 0.6862 (mtpt) cc_final: 0.6460 (mptt) REVERT: A 406 GLU cc_start: 0.7314 (mp0) cc_final: 0.6892 (mp0) REVERT: A 414 GLU cc_start: 0.7699 (tp30) cc_final: 0.7354 (tp30) REVERT: A 417 ASP cc_start: 0.7077 (m-30) cc_final: 0.6786 (m-30) REVERT: B 95 ARG cc_start: 0.7893 (mmm160) cc_final: 0.7320 (mpp-170) REVERT: B 159 SER cc_start: 0.8787 (m) cc_final: 0.8517 (p) REVERT: B 162 TYR cc_start: 0.8543 (m-80) cc_final: 0.7688 (m-80) REVERT: B 245 ASN cc_start: 0.8689 (m-40) cc_final: 0.8328 (m-40) REVERT: B 271 ARG cc_start: 0.8099 (mmt90) cc_final: 0.7292 (mtp180) REVERT: B 281 LYS cc_start: 0.8247 (tttm) cc_final: 0.7969 (mtpp) REVERT: B 286 GLN cc_start: 0.7715 (mp10) cc_final: 0.7475 (mp10) REVERT: B 290 LYS cc_start: 0.7677 (tttp) cc_final: 0.7236 (ttmm) REVERT: B 374 MET cc_start: 0.8891 (tmt) cc_final: 0.8590 (tmt) REVERT: B 436 LYS cc_start: 0.6921 (tppt) cc_final: 0.6568 (ttpt) REVERT: C 13 MET cc_start: 0.6693 (OUTLIER) cc_final: 0.6323 (mmm) REVERT: D 15 ARG cc_start: 0.7097 (mmt180) cc_final: 0.6880 (mmt180) REVERT: H 15 ARG cc_start: 0.7025 (mmt180) cc_final: 0.6775 (mmt180) REVERT: E 46 LEU cc_start: 0.7914 (OUTLIER) cc_final: 0.7668 (tt) REVERT: E 81 ASN cc_start: 0.7517 (m-40) cc_final: 0.7003 (t0) REVERT: E 230 LYS cc_start: 0.6861 (mtpt) cc_final: 0.6459 (mptt) REVERT: E 406 GLU cc_start: 0.7325 (mp0) cc_final: 0.6977 (mp0) REVERT: E 413 GLN cc_start: 0.7526 (tp40) cc_final: 0.6964 (mm-40) REVERT: E 414 GLU cc_start: 0.7739 (tp30) cc_final: 0.7398 (tp30) REVERT: E 417 ASP cc_start: 0.7128 (m-30) cc_final: 0.6727 (m-30) REVERT: F 95 ARG cc_start: 0.7911 (mmm160) cc_final: 0.7298 (mpp-170) REVERT: F 159 SER cc_start: 0.8780 (m) cc_final: 0.8512 (p) REVERT: F 162 TYR cc_start: 0.8602 (m-80) cc_final: 0.7660 (m-80) REVERT: F 245 ASN cc_start: 0.8696 (m-40) cc_final: 0.8337 (m-40) REVERT: F 271 ARG cc_start: 0.8072 (mmt90) cc_final: 0.7280 (mtp180) REVERT: F 281 LYS cc_start: 0.8239 (tttm) cc_final: 0.7954 (mtpp) REVERT: F 286 GLN cc_start: 0.7717 (mp10) cc_final: 0.7480 (mp10) REVERT: F 290 LYS cc_start: 0.7674 (tttp) cc_final: 0.7242 (ttmm) REVERT: F 374 MET cc_start: 0.8899 (tmt) cc_final: 0.8605 (tmt) REVERT: F 436 LYS cc_start: 0.6889 (tppt) cc_final: 0.6522 (ttpt) outliers start: 37 outliers final: 19 residues processed: 217 average time/residue: 1.5869 time to fit residues: 380.8304 Evaluate side-chains 205 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 183 time to evaluate : 1.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain B residue 120 ASN Chi-restraints excluded: chain B residue 140 SER Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain D residue 38 LEU Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain G residue 28 MET Chi-restraints excluded: chain H residue 38 LEU Chi-restraints excluded: chain E residue 38 LEU Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 46 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain F residue 120 ASN Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 360 VAL Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 69 optimal weight: 0.6980 chunk 141 optimal weight: 3.9990 chunk 205 optimal weight: 0.7980 chunk 60 optimal weight: 0.7980 chunk 77 optimal weight: 0.8980 chunk 140 optimal weight: 10.0000 chunk 111 optimal weight: 0.7980 chunk 92 optimal weight: 0.8980 chunk 45 optimal weight: 0.8980 chunk 168 optimal weight: 2.9990 chunk 206 optimal weight: 0.6980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN E 372 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3573 r_free = 0.3573 target = 0.133724 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.103248 restraints weight = 22647.630| |-----------------------------------------------------------------------------| r_work (start): 0.3187 rms_B_bonded: 2.43 r_work: 0.3031 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.2885 rms_B_bonded: 4.79 restraints_weight: 0.2500 r_work (final): 0.2885 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 moved from start: 0.1451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 18966 Z= 0.118 Angle : 0.476 6.516 25620 Z= 0.251 Chirality : 0.041 0.131 2854 Planarity : 0.004 0.049 3244 Dihedral : 6.093 75.096 2724 Min Nonbonded Distance : 2.558 Molprobity Statistics. All-atom Clashscore : 3.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 2.02 % Allowed : 12.51 % Favored : 85.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.18), residues: 2326 helix: 2.07 (0.15), residues: 1164 sheet: 0.52 (0.33), residues: 264 loop : -0.55 (0.20), residues: 898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 32 HIS 0.002 0.001 HIS B 403 PHE 0.016 0.001 PHE A 209 TYR 0.010 0.001 TYR A 164 ARG 0.003 0.000 ARG F 450 Details of bonding type rmsd hydrogen bonds : bond 0.03987 ( 957) hydrogen bonds : angle 3.92011 ( 2721) covalent geometry : bond 0.00276 (18964) covalent geometry : angle 0.47623 (25620) Misc. bond : bond 0.00041 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 194 time to evaluate : 2.143 Fit side-chains revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7915 (OUTLIER) cc_final: 0.7661 (tt) REVERT: A 81 ASN cc_start: 0.7510 (m-40) cc_final: 0.7001 (t0) REVERT: A 205 ASP cc_start: 0.7364 (m-30) cc_final: 0.7125 (m-30) REVERT: A 230 LYS cc_start: 0.6851 (mtpt) cc_final: 0.6449 (mptt) REVERT: A 406 GLU cc_start: 0.7356 (mp0) cc_final: 0.7001 (mp0) REVERT: A 414 GLU cc_start: 0.7474 (tp30) cc_final: 0.7168 (tp30) REVERT: A 417 ASP cc_start: 0.7038 (m-30) cc_final: 0.6764 (m-30) REVERT: B 95 ARG cc_start: 0.7799 (mmm160) cc_final: 0.7250 (mpp-170) REVERT: B 162 TYR cc_start: 0.8545 (m-80) cc_final: 0.7752 (m-80) REVERT: B 245 ASN cc_start: 0.8690 (m-40) cc_final: 0.8343 (m-40) REVERT: B 271 ARG cc_start: 0.8129 (mmt90) cc_final: 0.7288 (mtp180) REVERT: B 281 LYS cc_start: 0.8253 (tttm) cc_final: 0.7958 (mtpp) REVERT: B 286 GLN cc_start: 0.7717 (mp10) cc_final: 0.7486 (mp10) REVERT: B 290 LYS cc_start: 0.7675 (tttp) cc_final: 0.7240 (ttmm) REVERT: B 436 LYS cc_start: 0.6885 (tppt) cc_final: 0.6509 (ttpt) REVERT: C 13 MET cc_start: 0.6646 (OUTLIER) cc_final: 0.6283 (mmm) REVERT: D 15 ARG cc_start: 0.7291 (mmt180) cc_final: 0.7055 (mmt180) REVERT: H 15 ARG cc_start: 0.7229 (mmt180) cc_final: 0.6990 (mmt180) REVERT: E 46 LEU cc_start: 0.7897 (OUTLIER) cc_final: 0.7652 (tt) REVERT: E 81 ASN cc_start: 0.7529 (m-40) cc_final: 0.7019 (t0) REVERT: E 230 LYS cc_start: 0.6851 (mtpt) cc_final: 0.6443 (mptt) REVERT: E 406 GLU cc_start: 0.7317 (mp0) cc_final: 0.6944 (mp0) REVERT: E 413 GLN cc_start: 0.7413 (tp40) cc_final: 0.6914 (mm-40) REVERT: E 414 GLU cc_start: 0.7545 (tp30) cc_final: 0.7236 (tp30) REVERT: E 417 ASP cc_start: 0.7059 (m-30) cc_final: 0.6656 (m-30) REVERT: F 95 ARG cc_start: 0.7816 (mmm160) cc_final: 0.7261 (mpp-170) REVERT: F 162 TYR cc_start: 0.8462 (m-80) cc_final: 0.7662 (m-80) REVERT: F 245 ASN cc_start: 0.8700 (m-40) cc_final: 0.8339 (m-40) REVERT: F 271 ARG cc_start: 0.8123 (mmt90) cc_final: 0.7290 (mtp180) REVERT: F 281 LYS cc_start: 0.8271 (tttm) cc_final: 0.7976 (mtpp) REVERT: F 286 GLN cc_start: 0.7727 (mp10) cc_final: 0.7498 (mp10) REVERT: F 290 LYS cc_start: 0.7678 (tttp) cc_final: 0.7240 (ttmm) REVERT: F 436 LYS cc_start: 0.6884 (tppt) cc_final: 0.6506 (ttpt) outliers start: 39 outliers final: 20 residues processed: 219 average time/residue: 1.6974 time to fit residues: 412.3281 Evaluate side-chains 204 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 181 time to evaluate : 2.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 45 LYS Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain B residue 120 ASN Chi-restraints excluded: chain B residue 140 SER Chi-restraints excluded: chain B residue 360 VAL Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 38 LEU Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 10 VAL Chi-restraints excluded: chain E residue 38 LEU Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 46 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain E residue 163 ILE Chi-restraints excluded: chain F residue 120 ASN Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 360 VAL Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 184 optimal weight: 0.0570 chunk 215 optimal weight: 2.9990 chunk 131 optimal weight: 6.9990 chunk 41 optimal weight: 6.9990 chunk 60 optimal weight: 1.9990 chunk 172 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 chunk 1 optimal weight: 1.9990 chunk 128 optimal weight: 3.9990 chunk 38 optimal weight: 2.9990 chunk 99 optimal weight: 9.9990 overall best weight: 1.6106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN B 108 GLN E 372 GLN F 108 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3537 r_free = 0.3537 target = 0.130726 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.3175 r_free = 0.3175 target = 0.100201 restraints weight = 22680.553| |-----------------------------------------------------------------------------| r_work (start): 0.3143 rms_B_bonded: 2.41 r_work: 0.2981 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.2831 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.2831 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7792 moved from start: 0.1511 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 18966 Z= 0.195 Angle : 0.554 6.576 25620 Z= 0.291 Chirality : 0.044 0.137 2854 Planarity : 0.005 0.053 3244 Dihedral : 6.448 77.716 2724 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 3.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 1.86 % Allowed : 13.24 % Favored : 84.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.13 (0.18), residues: 2326 helix: 1.86 (0.15), residues: 1166 sheet: 0.55 (0.33), residues: 254 loop : -0.65 (0.20), residues: 906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 32 HIS 0.004 0.001 HIS E 77 PHE 0.018 0.002 PHE A 209 TYR 0.014 0.002 TYR E 164 ARG 0.003 0.000 ARG B 450 Details of bonding type rmsd hydrogen bonds : bond 0.04968 ( 957) hydrogen bonds : angle 4.05252 ( 2721) covalent geometry : bond 0.00484 (18964) covalent geometry : angle 0.55409 (25620) Misc. bond : bond 0.00051 ( 2) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 227 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 191 time to evaluate : 2.904 Fit side-chains revert: symmetry clash REVERT: A 46 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7626 (tt) REVERT: A 81 ASN cc_start: 0.7541 (m-40) cc_final: 0.7044 (t0) REVERT: A 205 ASP cc_start: 0.7474 (m-30) cc_final: 0.7257 (m-30) REVERT: A 230 LYS cc_start: 0.6851 (mtpt) cc_final: 0.6424 (mptt) REVERT: A 406 GLU cc_start: 0.7294 (mp0) cc_final: 0.6818 (mp0) REVERT: A 414 GLU cc_start: 0.7577 (tp30) cc_final: 0.7213 (tp30) REVERT: A 417 ASP cc_start: 0.7112 (m-30) cc_final: 0.6822 (m-30) REVERT: B 95 ARG cc_start: 0.7811 (mmm160) cc_final: 0.7217 (mpp-170) REVERT: B 159 SER cc_start: 0.8816 (m) cc_final: 0.8549 (p) REVERT: B 162 TYR cc_start: 0.8544 (m-80) cc_final: 0.7741 (m-80) REVERT: B 198 GLU cc_start: 0.7517 (tp30) cc_final: 0.6978 (mt-10) REVERT: B 271 ARG cc_start: 0.8066 (mmt90) cc_final: 0.7184 (mtp180) REVERT: B 281 LYS cc_start: 0.8265 (tttm) cc_final: 0.7978 (mtpp) REVERT: B 286 GLN cc_start: 0.7731 (mp10) cc_final: 0.7502 (mp10) REVERT: B 290 LYS cc_start: 0.7687 (tttp) cc_final: 0.7252 (ttmm) REVERT: B 436 LYS cc_start: 0.6956 (tppt) cc_final: 0.6516 (ttpt) REVERT: B 441 GLN cc_start: 0.7430 (mt0) cc_final: 0.7146 (tt0) REVERT: C 13 MET cc_start: 0.6542 (OUTLIER) cc_final: 0.6193 (mmm) REVERT: D 15 ARG cc_start: 0.7338 (mmt180) cc_final: 0.7022 (mmt-90) REVERT: H 15 ARG cc_start: 0.7324 (mmt180) cc_final: 0.7015 (mmt-90) REVERT: E 46 LEU cc_start: 0.7878 (OUTLIER) cc_final: 0.7638 (tt) REVERT: E 81 ASN cc_start: 0.7602 (m-40) cc_final: 0.7062 (t0) REVERT: E 230 LYS cc_start: 0.6853 (mtpt) cc_final: 0.6422 (mptt) REVERT: E 406 GLU cc_start: 0.7298 (mp0) cc_final: 0.6814 (mp0) REVERT: E 413 GLN cc_start: 0.7471 (tp40) cc_final: 0.6974 (mm-40) REVERT: E 414 GLU cc_start: 0.7559 (tp30) cc_final: 0.7203 (tp30) REVERT: E 417 ASP cc_start: 0.7120 (m-30) cc_final: 0.6747 (m-30) REVERT: F 95 ARG cc_start: 0.7812 (mmm160) cc_final: 0.7216 (mpp-170) REVERT: F 159 SER cc_start: 0.8815 (m) cc_final: 0.8549 (p) REVERT: F 162 TYR cc_start: 0.8504 (m-80) cc_final: 0.7731 (m-80) REVERT: F 271 ARG cc_start: 0.8055 (mmt90) cc_final: 0.7177 (mtp180) REVERT: F 281 LYS cc_start: 0.8236 (tttm) cc_final: 0.7942 (mtpp) REVERT: F 286 GLN cc_start: 0.7737 (mp10) cc_final: 0.7513 (mp10) REVERT: F 290 LYS cc_start: 0.7702 (tttp) cc_final: 0.7265 (ttmm) REVERT: F 436 LYS cc_start: 0.6945 (tppt) cc_final: 0.6504 (ttpt) REVERT: F 441 GLN cc_start: 0.7411 (mt0) cc_final: 0.7124 (tt0) outliers start: 36 outliers final: 19 residues processed: 215 average time/residue: 1.8531 time to fit residues: 441.4753 Evaluate side-chains 204 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 182 time to evaluate : 1.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 45 LYS Chi-restraints excluded: chain A residue 46 LEU Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 163 ILE Chi-restraints excluded: chain B residue 120 ASN Chi-restraints excluded: chain B residue 140 SER Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain D residue 38 LEU Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 10 VAL Chi-restraints excluded: chain E residue 38 LEU Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 45 LYS Chi-restraints excluded: chain E residue 46 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain E residue 163 ILE Chi-restraints excluded: chain F residue 120 ASN Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 34 optimal weight: 0.0770 chunk 4 optimal weight: 4.9990 chunk 133 optimal weight: 3.9990 chunk 71 optimal weight: 2.9990 chunk 49 optimal weight: 0.5980 chunk 16 optimal weight: 0.7980 chunk 140 optimal weight: 0.0030 chunk 117 optimal weight: 0.5980 chunk 182 optimal weight: 1.9990 chunk 78 optimal weight: 2.9990 chunk 213 optimal weight: 1.9990 overall best weight: 0.4148 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN B 108 GLN F 108 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.134954 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3238 r_free = 0.3238 target = 0.104652 restraints weight = 22576.922| |-----------------------------------------------------------------------------| r_work (start): 0.3206 rms_B_bonded: 2.41 r_work: 0.3051 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.2904 rms_B_bonded: 4.79 restraints_weight: 0.2500 r_work (final): 0.2904 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7721 moved from start: 0.1587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 18966 Z= 0.097 Angle : 0.458 6.479 25620 Z= 0.244 Chirality : 0.040 0.130 2854 Planarity : 0.004 0.047 3244 Dihedral : 5.995 75.701 2724 Min Nonbonded Distance : 2.553 Molprobity Statistics. All-atom Clashscore : 3.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.42 % Favored : 98.58 % Rotamer: Outliers : 1.19 % Allowed : 14.17 % Favored : 84.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.43 (0.18), residues: 2326 helix: 2.13 (0.15), residues: 1166 sheet: 0.53 (0.33), residues: 268 loop : -0.51 (0.21), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 32 HIS 0.003 0.001 HIS E 77 PHE 0.018 0.001 PHE B 239 TYR 0.009 0.001 TYR B 122 ARG 0.002 0.000 ARG B 450 Details of bonding type rmsd hydrogen bonds : bond 0.03543 ( 957) hydrogen bonds : angle 3.88969 ( 2721) covalent geometry : bond 0.00215 (18964) covalent geometry : angle 0.45836 (25620) Misc. bond : bond 0.00032 ( 2) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 192 time to evaluate : 2.056 Fit side-chains revert: symmetry clash REVERT: A 81 ASN cc_start: 0.7484 (m-40) cc_final: 0.6995 (t0) REVERT: A 205 ASP cc_start: 0.7343 (m-30) cc_final: 0.7101 (m-30) REVERT: A 230 LYS cc_start: 0.6816 (mtpt) cc_final: 0.6410 (mptt) REVERT: A 414 GLU cc_start: 0.7383 (tp30) cc_final: 0.7102 (tp30) REVERT: A 417 ASP cc_start: 0.6983 (m-30) cc_final: 0.6688 (m-30) REVERT: B 95 ARG cc_start: 0.7751 (mmm160) cc_final: 0.7148 (mpp-170) REVERT: B 162 TYR cc_start: 0.8422 (m-80) cc_final: 0.7612 (m-80) REVERT: B 198 GLU cc_start: 0.7415 (tp30) cc_final: 0.6681 (mt-10) REVERT: B 245 ASN cc_start: 0.8675 (m-40) cc_final: 0.8331 (m-40) REVERT: B 271 ARG cc_start: 0.8144 (mmt90) cc_final: 0.7281 (mtp180) REVERT: B 281 LYS cc_start: 0.8207 (tttm) cc_final: 0.7913 (mtpp) REVERT: B 290 LYS cc_start: 0.7598 (tttp) cc_final: 0.7157 (ttmm) REVERT: B 436 LYS cc_start: 0.6814 (tppt) cc_final: 0.6530 (ttpt) REVERT: B 456 MET cc_start: 0.7865 (ttm) cc_final: 0.7515 (mtp) REVERT: C 13 MET cc_start: 0.6644 (OUTLIER) cc_final: 0.6263 (mmm) REVERT: D 15 ARG cc_start: 0.7358 (mmt180) cc_final: 0.7099 (mmt-90) REVERT: H 15 ARG cc_start: 0.7351 (mmt180) cc_final: 0.7086 (mmt-90) REVERT: E 81 ASN cc_start: 0.7494 (m-40) cc_final: 0.6977 (t0) REVERT: E 230 LYS cc_start: 0.6823 (mtpt) cc_final: 0.6402 (mptt) REVERT: E 414 GLU cc_start: 0.7448 (tp30) cc_final: 0.7166 (tp30) REVERT: E 417 ASP cc_start: 0.7010 (m-30) cc_final: 0.6714 (m-30) REVERT: F 95 ARG cc_start: 0.7728 (mmm160) cc_final: 0.7134 (mpp-170) REVERT: F 162 TYR cc_start: 0.8410 (m-80) cc_final: 0.7610 (m-80) REVERT: F 245 ASN cc_start: 0.8699 (m-40) cc_final: 0.8371 (m-40) REVERT: F 271 ARG cc_start: 0.8137 (mmt90) cc_final: 0.7286 (mtp180) REVERT: F 281 LYS cc_start: 0.8141 (tttm) cc_final: 0.7859 (mtpp) REVERT: F 290 LYS cc_start: 0.7619 (tttp) cc_final: 0.7170 (ttmm) REVERT: F 436 LYS cc_start: 0.6816 (tppt) cc_final: 0.6526 (ttpt) outliers start: 23 outliers final: 13 residues processed: 207 average time/residue: 1.5487 time to fit residues: 355.1087 Evaluate side-chains 197 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 183 time to evaluate : 2.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 LEU Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain B residue 120 ASN Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 10 VAL Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain E residue 166 TYR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 194 optimal weight: 0.0040 chunk 167 optimal weight: 2.9990 chunk 48 optimal weight: 1.9990 chunk 130 optimal weight: 1.9990 chunk 116 optimal weight: 0.8980 chunk 17 optimal weight: 0.6980 chunk 160 optimal weight: 0.6980 chunk 220 optimal weight: 0.4980 chunk 9 optimal weight: 1.9990 chunk 123 optimal weight: 0.9990 chunk 149 optimal weight: 1.9990 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN E 372 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.134818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3236 r_free = 0.3236 target = 0.104500 restraints weight = 22553.750| |-----------------------------------------------------------------------------| r_work (start): 0.3205 rms_B_bonded: 2.42 r_work: 0.3052 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.2905 rms_B_bonded: 4.79 restraints_weight: 0.2500 r_work (final): 0.2905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7724 moved from start: 0.1634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 18966 Z= 0.104 Angle : 0.469 6.511 25620 Z= 0.247 Chirality : 0.040 0.130 2854 Planarity : 0.004 0.048 3244 Dihedral : 5.903 75.880 2724 Min Nonbonded Distance : 2.537 Molprobity Statistics. All-atom Clashscore : 3.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.98 % Favored : 98.02 % Rotamer: Outliers : 1.19 % Allowed : 14.84 % Favored : 83.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.18), residues: 2326 helix: 2.17 (0.15), residues: 1166 sheet: 0.58 (0.33), residues: 268 loop : -0.48 (0.21), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP G 32 HIS 0.003 0.000 HIS E 77 PHE 0.015 0.001 PHE A 209 TYR 0.009 0.001 TYR E 164 ARG 0.002 0.000 ARG B 450 Details of bonding type rmsd hydrogen bonds : bond 0.03673 ( 957) hydrogen bonds : angle 3.84652 ( 2721) covalent geometry : bond 0.00236 (18964) covalent geometry : angle 0.46867 (25620) Misc. bond : bond 0.00025 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 188 time to evaluate : 2.861 Fit side-chains revert: symmetry clash REVERT: A 81 ASN cc_start: 0.7479 (m-40) cc_final: 0.6993 (t0) REVERT: A 205 ASP cc_start: 0.7344 (m-30) cc_final: 0.7099 (m-30) REVERT: A 230 LYS cc_start: 0.6811 (mtpt) cc_final: 0.6388 (mptt) REVERT: A 406 GLU cc_start: 0.7133 (mp0) cc_final: 0.6763 (mp0) REVERT: A 414 GLU cc_start: 0.7356 (tp30) cc_final: 0.7094 (tp30) REVERT: A 417 ASP cc_start: 0.6974 (m-30) cc_final: 0.6692 (m-30) REVERT: B 95 ARG cc_start: 0.7703 (mmm160) cc_final: 0.7174 (mpp-170) REVERT: B 162 TYR cc_start: 0.8418 (m-80) cc_final: 0.7611 (m-80) REVERT: B 245 ASN cc_start: 0.8698 (m-40) cc_final: 0.8342 (m-40) REVERT: B 271 ARG cc_start: 0.8155 (mmt90) cc_final: 0.7290 (mtp180) REVERT: B 281 LYS cc_start: 0.8147 (tttm) cc_final: 0.7850 (mtpp) REVERT: B 290 LYS cc_start: 0.7601 (tttp) cc_final: 0.7162 (ttmm) REVERT: B 436 LYS cc_start: 0.6814 (tppt) cc_final: 0.6506 (ttpt) REVERT: B 456 MET cc_start: 0.7905 (ttm) cc_final: 0.7625 (mtp) REVERT: C 13 MET cc_start: 0.6640 (OUTLIER) cc_final: 0.6256 (mmm) REVERT: D 15 ARG cc_start: 0.7364 (mmt180) cc_final: 0.7132 (mmt-90) REVERT: H 15 ARG cc_start: 0.7350 (mmt180) cc_final: 0.7100 (mmt-90) REVERT: E 81 ASN cc_start: 0.7453 (m-40) cc_final: 0.6987 (t0) REVERT: E 230 LYS cc_start: 0.6812 (mtpt) cc_final: 0.6387 (mptt) REVERT: E 414 GLU cc_start: 0.7394 (tp30) cc_final: 0.7129 (tp30) REVERT: E 417 ASP cc_start: 0.6982 (m-30) cc_final: 0.6687 (m-30) REVERT: F 95 ARG cc_start: 0.7712 (mmm160) cc_final: 0.7162 (mpp-170) REVERT: F 162 TYR cc_start: 0.8397 (m-80) cc_final: 0.7593 (m-80) REVERT: F 245 ASN cc_start: 0.8704 (m-40) cc_final: 0.8344 (m-40) REVERT: F 271 ARG cc_start: 0.8149 (mmt90) cc_final: 0.7291 (mtp180) REVERT: F 281 LYS cc_start: 0.8152 (tttm) cc_final: 0.7860 (mtpp) REVERT: F 290 LYS cc_start: 0.7618 (tttp) cc_final: 0.7178 (ttmm) REVERT: F 436 LYS cc_start: 0.6812 (tppt) cc_final: 0.6532 (ttpt) outliers start: 23 outliers final: 16 residues processed: 202 average time/residue: 1.5175 time to fit residues: 340.2231 Evaluate side-chains 200 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 183 time to evaluate : 1.911 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain B residue 120 ASN Chi-restraints excluded: chain B residue 504 ILE Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain C residue 28 MET Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 10 VAL Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain E residue 166 TYR Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 504 ILE Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 184 optimal weight: 1.9990 chunk 137 optimal weight: 8.9990 chunk 41 optimal weight: 5.9990 chunk 115 optimal weight: 0.6980 chunk 139 optimal weight: 1.9990 chunk 49 optimal weight: 0.6980 chunk 166 optimal weight: 0.9990 chunk 28 optimal weight: 3.9990 chunk 126 optimal weight: 0.9980 chunk 193 optimal weight: 0.4980 chunk 42 optimal weight: 0.5980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.134381 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.103995 restraints weight = 22591.785| |-----------------------------------------------------------------------------| r_work (start): 0.3199 rms_B_bonded: 2.42 r_work: 0.3045 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.2898 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.2898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7728 moved from start: 0.1640 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 18966 Z= 0.112 Angle : 0.476 6.538 25620 Z= 0.251 Chirality : 0.041 0.130 2854 Planarity : 0.004 0.048 3244 Dihedral : 5.912 76.315 2724 Min Nonbonded Distance : 2.526 Molprobity Statistics. All-atom Clashscore : 3.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 1.14 % Allowed : 14.79 % Favored : 84.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.18), residues: 2326 helix: 2.16 (0.15), residues: 1168 sheet: 0.66 (0.33), residues: 266 loop : -0.46 (0.21), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 32 HIS 0.003 0.001 HIS A 77 PHE 0.016 0.001 PHE A 209 TYR 0.009 0.001 TYR E 164 ARG 0.002 0.000 ARG F 450 Details of bonding type rmsd hydrogen bonds : bond 0.03773 ( 957) hydrogen bonds : angle 3.86641 ( 2721) covalent geometry : bond 0.00261 (18964) covalent geometry : angle 0.47562 (25620) Misc. bond : bond 0.00024 ( 2) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4652 Ramachandran restraints generated. 2326 Oldfield, 0 Emsley, 2326 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 209 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 187 time to evaluate : 2.250 Fit side-chains revert: symmetry clash REVERT: A 81 ASN cc_start: 0.7488 (m-40) cc_final: 0.7017 (t0) REVERT: A 205 ASP cc_start: 0.7346 (m-30) cc_final: 0.7098 (m-30) REVERT: A 230 LYS cc_start: 0.6791 (mtpt) cc_final: 0.6361 (mptt) REVERT: A 406 GLU cc_start: 0.7131 (mp0) cc_final: 0.6758 (mp0) REVERT: A 414 GLU cc_start: 0.7391 (tp30) cc_final: 0.7123 (tp30) REVERT: A 417 ASP cc_start: 0.6985 (m-30) cc_final: 0.6694 (m-30) REVERT: B 95 ARG cc_start: 0.7686 (mmm160) cc_final: 0.7150 (mpp-170) REVERT: B 162 TYR cc_start: 0.8398 (m-80) cc_final: 0.7588 (m-80) REVERT: B 245 ASN cc_start: 0.8684 (m-40) cc_final: 0.8341 (m-40) REVERT: B 271 ARG cc_start: 0.8155 (mmt90) cc_final: 0.7290 (mtp180) REVERT: B 281 LYS cc_start: 0.8153 (tttm) cc_final: 0.7857 (mtpp) REVERT: B 290 LYS cc_start: 0.7601 (tttp) cc_final: 0.7162 (ttmm) REVERT: B 436 LYS cc_start: 0.6805 (tppt) cc_final: 0.6504 (ttpt) REVERT: B 456 MET cc_start: 0.7922 (ttm) cc_final: 0.7690 (mtp) REVERT: C 13 MET cc_start: 0.6650 (OUTLIER) cc_final: 0.6267 (mmm) REVERT: D 15 ARG cc_start: 0.7385 (mmt180) cc_final: 0.7167 (mmt-90) REVERT: H 15 ARG cc_start: 0.7408 (mmt180) cc_final: 0.7182 (mmt-90) REVERT: E 81 ASN cc_start: 0.7488 (m-40) cc_final: 0.7021 (t0) REVERT: E 230 LYS cc_start: 0.6795 (mtpt) cc_final: 0.6359 (mptt) REVERT: E 413 GLN cc_start: 0.7433 (tp40) cc_final: 0.7050 (tp40) REVERT: E 414 GLU cc_start: 0.7373 (tp30) cc_final: 0.7117 (tp30) REVERT: E 417 ASP cc_start: 0.6988 (m-30) cc_final: 0.6594 (m-30) REVERT: F 95 ARG cc_start: 0.7710 (mmm160) cc_final: 0.7163 (mpp-170) REVERT: F 162 TYR cc_start: 0.8371 (m-80) cc_final: 0.7567 (m-80) REVERT: F 245 ASN cc_start: 0.8686 (m-40) cc_final: 0.8362 (m-40) REVERT: F 271 ARG cc_start: 0.8149 (mmt90) cc_final: 0.7293 (mtp180) REVERT: F 281 LYS cc_start: 0.8234 (tttm) cc_final: 0.7936 (mtpp) REVERT: F 290 LYS cc_start: 0.7621 (tttp) cc_final: 0.7180 (ttmm) REVERT: F 436 LYS cc_start: 0.6789 (tppt) cc_final: 0.6478 (ttpt) REVERT: F 456 MET cc_start: 0.7972 (ttm) cc_final: 0.7687 (mtp) outliers start: 22 outliers final: 18 residues processed: 200 average time/residue: 1.5344 time to fit residues: 339.8523 Evaluate side-chains 203 residues out of total 2008 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 184 time to evaluate : 2.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 LEU Chi-restraints excluded: chain A residue 150 ASP Chi-restraints excluded: chain A residue 166 TYR Chi-restraints excluded: chain B residue 120 ASN Chi-restraints excluded: chain B residue 504 ILE Chi-restraints excluded: chain B residue 505 GLU Chi-restraints excluded: chain C residue 13 MET Chi-restraints excluded: chain C residue 28 MET Chi-restraints excluded: chain D residue 10 VAL Chi-restraints excluded: chain G residue 13 MET Chi-restraints excluded: chain H residue 1 MET Chi-restraints excluded: chain H residue 10 VAL Chi-restraints excluded: chain E residue 39 LEU Chi-restraints excluded: chain E residue 150 ASP Chi-restraints excluded: chain E residue 166 TYR Chi-restraints excluded: chain F residue 120 ASN Chi-restraints excluded: chain F residue 140 SER Chi-restraints excluded: chain F residue 504 ILE Chi-restraints excluded: chain F residue 505 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 232 random chunks: chunk 124 optimal weight: 0.4980 chunk 195 optimal weight: 3.9990 chunk 72 optimal weight: 0.5980 chunk 159 optimal weight: 0.0980 chunk 131 optimal weight: 0.9980 chunk 186 optimal weight: 2.9990 chunk 26 optimal weight: 4.9990 chunk 230 optimal weight: 0.4980 chunk 156 optimal weight: 2.9990 chunk 215 optimal weight: 2.9990 chunk 129 optimal weight: 0.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 372 GLN E 372 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3595 r_free = 0.3595 target = 0.135601 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3244 r_free = 0.3244 target = 0.105216 restraints weight = 22496.888| |-----------------------------------------------------------------------------| r_work (start): 0.3214 rms_B_bonded: 2.42 r_work: 0.3061 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.2914 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.2914 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7722 moved from start: 0.1698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 18966 Z= 0.101 Angle : 0.465 9.726 25620 Z= 0.244 Chirality : 0.040 0.129 2854 Planarity : 0.004 0.048 3244 Dihedral : 5.802 76.176 2724 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 3.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.93 % Favored : 98.07 % Rotamer: Outliers : 1.14 % Allowed : 14.84 % Favored : 84.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.57 (0.18), residues: 2326 helix: 2.21 (0.15), residues: 1168 sheet: 0.66 (0.33), residues: 266 loop : -0.42 (0.21), residues: 892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 32 HIS 0.002 0.000 HIS E 77 PHE 0.015 0.001 PHE A 209 TYR 0.008 0.001 TYR B 122 ARG 0.002 0.000 ARG F 450 Details of bonding type rmsd hydrogen bonds : bond 0.03523 ( 957) hydrogen bonds : angle 3.82960 ( 2721) covalent geometry : bond 0.00229 (18964) covalent geometry : angle 0.46494 (25620) Misc. bond : bond 0.00020 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12648.62 seconds wall clock time: 217 minutes 28.60 seconds (13048.60 seconds total)