Starting phenix.real_space_refine on Sat Jul 20 13:13:59 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x54_38061/07_2024/8x54_38061.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x54_38061/07_2024/8x54_38061.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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x54_38061/07_2024/8x54_38061.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x54_38061/07_2024/8x54_38061.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x54_38061/07_2024/8x54_38061.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8x54_38061/07_2024/8x54_38061.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= 0.019 sd= 0.147 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 3 5.49 5 S 44 5.16 5 C 7223 2.51 5 N 1734 2.21 5 O 2005 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 661": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 108": "NH1" <-> "NH2" Residue "B ARG 128": "NH1" <-> "NH2" Residue "D ARG 16": "NH1" <-> "NH2" Residue "D ARG 39": "NH1" <-> "NH2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 11009 Number of models: 1 Model: "" Number of chains: 14 Chain: "E" Number of atoms: 178 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 178 Classifications: {'peptide': 25} Link IDs: {'TRANS': 24} Chain: "A" Number of atoms: 5233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 667, 5233 Classifications: {'peptide': 667} Link IDs: {'PTRANS': 37, 'TRANS': 629} Chain: "B" Number of atoms: 2424 Number of conformers: 1 Conformer: "" Number of residues, atoms: 306, 2424 Classifications: {'peptide': 306} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 10, 'TRANS': 295} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "C" Number of atoms: 1872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 243, 1872 Classifications: {'peptide': 243} Link IDs: {'PTRANS': 7, 'TRANS': 235} Chain: "D" Number of atoms: 814 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 814 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 5, 'TRANS': 90} Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 3, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "B" Number of atoms: 78 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 78 Unusual residues: {'PC1': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 30 Unresolved non-hydrogen dihedrals: 30 Chain: "C" Number of atoms: 125 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 125 Unusual residues: {'CLR': 3, 'PC1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 13 Time building chain proxies: 6.39, per 1000 atoms: 0.58 Number of scatterers: 11009 At special positions: 0 Unit cell: (108.692, 95.5173, 131.748, 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 44 16.00 P 3 15.00 O 2005 8.00 N 1734 7.00 C 7223 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS E 31 " - pdb=" SG CYS A 242 " distance=2.03 Simple disulfide: pdb=" SG CYS A 50 " - pdb=" SG CYS A 62 " distance=2.03 Simple disulfide: pdb=" SG CYS A 140 " - pdb=" SG CYS A 159 " distance=2.03 Simple disulfide: pdb=" SG CYS A 230 " - pdb=" SG CYS A 248 " distance=2.02 Simple disulfide: pdb=" SG CYS A 586 " - pdb=" SG CYS A 620 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-3 " BMA G 3 " - " BMA G 4 " BETA1-4 " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG G 2 " - " BMA G 3 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " BETA1-6 " BMA G 3 " - " BMA G 5 " NAG-ASN " NAG A 801 " - " ASN A 387 " " NAG A 802 " - " ASN A 464 " " NAG A 803 " - " ASN A 506 " " NAG A 804 " - " ASN A 264 " " NAG A 805 " - " ASN A 187 " " NAG A 806 " - " ASN A 580 " " NAG F 1 " - " ASN A 45 " " NAG G 1 " - " ASN A 55 " " NAG H 1 " - " ASN A 435 " " NAG I 1 " - " ASN A 573 " " NAG J 1 " - " ASN A 530 " " NAG K 1 " - " ASN A 562 " Time building additional restraints: 5.02 Conformation dependent library (CDL) restraints added in 1.9 seconds 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2512 Finding SS restraints... Secondary structure from input PDB file: 52 helices and 7 sheets defined 58.8% alpha, 7.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.14 Creating SS restraints... Processing helix chain 'E' and resid 31 through 43 removed outlier: 3.657A pdb=" N GLY E 37 " --> pdb=" O GLY E 33 " (cutoff:3.500A) Processing helix chain 'A' and resid 36 through 40 Processing helix chain 'A' and resid 79 through 87 removed outlier: 4.052A pdb=" N GLN A 83 " --> pdb=" O GLU A 79 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N TRP A 84 " --> pdb=" O GLU A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 113 Processing helix chain 'A' and resid 153 through 157 removed outlier: 3.948A pdb=" N ALA A 157 " --> pdb=" O PRO A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 170 through 174 removed outlier: 3.598A pdb=" N GLU A 174 " --> pdb=" O LEU A 171 " (cutoff:3.500A) Processing helix chain 'A' and resid 185 through 200 removed outlier: 3.889A pdb=" N THR A 189 " --> pdb=" O ASP A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 226 through 241 removed outlier: 3.662A pdb=" N SER A 241 " --> pdb=" O GLN A 237 " (cutoff:3.500A) Processing helix chain 'A' and resid 298 through 314 removed outlier: 3.767A pdb=" N LYS A 314 " --> pdb=" O GLU A 310 " (cutoff:3.500A) Processing helix chain 'A' and resid 337 through 349 Processing helix chain 'A' and resid 355 through 357 No H-bonds generated for 'chain 'A' and resid 355 through 357' Processing helix chain 'A' and resid 383 through 386 Processing helix chain 'A' and resid 387 through 406 Processing helix chain 'A' and resid 426 through 431 Processing helix chain 'A' and resid 472 through 478 removed outlier: 4.072A pdb=" N ASN A 478 " --> pdb=" O GLU A 474 " (cutoff:3.500A) Processing helix chain 'A' and resid 481 through 502 removed outlier: 3.555A pdb=" N ASP A 489 " --> pdb=" O LYS A 485 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N VAL A 490 " --> pdb=" O ALA A 486 " (cutoff:3.500A) Processing helix chain 'A' and resid 514 through 527 removed outlier: 3.698A pdb=" N VAL A 518 " --> pdb=" O ASP A 514 " (cutoff:3.500A) Processing helix chain 'A' and resid 539 through 546 removed outlier: 3.724A pdb=" N ARG A 543 " --> pdb=" O GLN A 540 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N SER A 544 " --> pdb=" O ASP A 541 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N TYR A 545 " --> pdb=" O LEU A 542 " (cutoff:3.500A) Processing helix chain 'A' and resid 561 through 576 Processing helix chain 'A' and resid 582 through 588 Processing helix chain 'A' and resid 589 through 592 Processing helix chain 'A' and resid 632 through 637 removed outlier: 3.750A pdb=" N GLU A 636 " --> pdb=" O SER A 632 " (cutoff:3.500A) Processing helix chain 'A' and resid 665 through 693 removed outlier: 3.775A pdb=" N LYS A 693 " --> pdb=" O CYS A 689 " (cutoff:3.500A) Processing helix chain 'A' and resid 693 through 698 Processing helix chain 'B' and resid 78 through 103 removed outlier: 3.752A pdb=" N ILE B 83 " --> pdb=" O ALA B 79 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET B 84 " --> pdb=" O LYS B 80 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU B 85 " --> pdb=" O HIS B 81 " (cutoff:3.500A) Proline residue: B 88 - end of helix Processing helix chain 'B' and resid 124 through 156 Processing helix chain 'B' and resid 158 through 175 removed outlier: 3.596A pdb=" N LEU B 172 " --> pdb=" O ILE B 168 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU B 173 " --> pdb=" O SER B 169 " (cutoff:3.500A) Processing helix chain 'B' and resid 176 through 190 Processing helix chain 'B' and resid 195 through 215 Processing helix chain 'B' and resid 218 through 240 Processing helix chain 'B' and resid 242 through 263 removed outlier: 3.920A pdb=" N SER B 254 " --> pdb=" O LEU B 250 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL B 255 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N VAL B 261 " --> pdb=" O ASP B 257 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU B 262 " --> pdb=" O LEU B 258 " (cutoff:3.500A) Processing helix chain 'B' and resid 266 through 278 Processing helix chain 'B' and resid 383 through 399 removed outlier: 3.550A pdb=" N PHE B 388 " --> pdb=" O GLY B 384 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N THR B 399 " --> pdb=" O LYS B 395 " (cutoff:3.500A) Processing helix chain 'B' and resid 402 through 429 removed outlier: 3.978A pdb=" N THR B 406 " --> pdb=" O GLY B 402 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N THR B 407 " --> pdb=" O ASP B 403 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ILE B 427 " --> pdb=" O LEU B 423 " (cutoff:3.500A) Processing helix chain 'B' and resid 434 through 450 removed outlier: 3.794A pdb=" N THR B 440 " --> pdb=" O PRO B 436 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N PHE B 441 " --> pdb=" O ILE B 437 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLY B 442 " --> pdb=" O SER B 438 " (cutoff:3.500A) Processing helix chain 'B' and resid 453 through 463 removed outlier: 3.626A pdb=" N HIS B 463 " --> pdb=" O GLN B 459 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 14 Processing helix chain 'C' and resid 14 through 25 Processing helix chain 'C' and resid 28 through 61 removed outlier: 3.904A pdb=" N VAL C 32 " --> pdb=" O ASP C 28 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE C 33 " --> pdb=" O PRO C 29 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ILE C 34 " --> pdb=" O LEU C 30 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N VAL C 52 " --> pdb=" O LEU C 48 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N THR C 60 " --> pdb=" O LEU C 56 " (cutoff:3.500A) Processing helix chain 'C' and resid 64 through 103 removed outlier: 3.738A pdb=" N PHE C 88 " --> pdb=" O GLU C 84 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N GLY C 100 " --> pdb=" O LYS C 96 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER C 103 " --> pdb=" O GLU C 99 " (cutoff:3.500A) Processing helix chain 'C' and resid 113 through 140 removed outlier: 3.535A pdb=" N PHE C 125 " --> pdb=" O SER C 121 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N ASN C 136 " --> pdb=" O PHE C 132 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N ILE C 137 " --> pdb=" O SER C 133 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA C 139 " --> pdb=" O ILE C 135 " (cutoff:3.500A) Processing helix chain 'C' and resid 155 through 184 removed outlier: 3.768A pdb=" N VAL C 176 " --> pdb=" O THR C 172 " (cutoff:3.500A) Processing helix chain 'C' and resid 186 through 203 removed outlier: 3.872A pdb=" N LEU C 190 " --> pdb=" O ARG C 186 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N GLY C 191 " --> pdb=" O TYR C 187 " (cutoff:3.500A) Processing helix chain 'C' and resid 204 through 206 No H-bonds generated for 'chain 'C' and resid 204 through 206' Processing helix chain 'C' and resid 209 through 213 removed outlier: 3.661A pdb=" N ALA C 212 " --> pdb=" O TRP C 209 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 232 Processing helix chain 'C' and resid 235 through 241 Processing helix chain 'D' and resid 7 through 22 removed outlier: 3.790A pdb=" N GLY D 22 " --> pdb=" O TYR D 18 " (cutoff:3.500A) Processing helix chain 'D' and resid 26 through 37 removed outlier: 3.592A pdb=" N TRP D 30 " --> pdb=" O LEU D 26 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N PHE D 37 " --> pdb=" O ASN D 33 " (cutoff:3.500A) Processing helix chain 'D' and resid 38 through 43 Processing helix chain 'D' and resid 49 through 81 removed outlier: 4.130A pdb=" N ARG D 59 " --> pdb=" O GLY D 55 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL D 62 " --> pdb=" O TRP D 58 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY D 63 " --> pdb=" O ARG D 59 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N TRP D 67 " --> pdb=" O GLY D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 87 through 92 Processing sheet with id=AA1, first strand: chain 'E' and resid 50 through 51 Processing sheet with id=AA2, first strand: chain 'E' and resid 53 through 54 removed outlier: 4.355A pdb=" N GLY B 378 " --> pdb=" O LYS E 54 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 42 through 44 removed outlier: 4.765A pdb=" N ALA A 658 " --> pdb=" O LEU A 44 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N CYS A 213 " --> pdb=" O ILE A 73 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N MET A 95 " --> pdb=" O THR A 70 " (cutoff:3.500A) removed outlier: 5.507A pdb=" N VAL A 72 " --> pdb=" O MET A 95 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N LEU A 97 " --> pdb=" O VAL A 72 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N HIS A 74 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 8.691A pdb=" N GLU A 99 " --> pdb=" O HIS A 74 " (cutoff:3.500A) removed outlier: 8.299A pdb=" N VAL A 76 " --> pdb=" O GLU A 99 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N TYR A 94 " --> pdb=" O ILE A 118 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N GLY A 120 " --> pdb=" O TYR A 94 " (cutoff:3.500A) removed outlier: 9.364A pdb=" N PHE A 181 " --> pdb=" O ALA A 119 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N LEU A 121 " --> pdb=" O PHE A 181 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N LEU A 183 " --> pdb=" O LEU A 121 " (cutoff:3.500A) removed outlier: 6.480A pdb=" N VAL A 123 " --> pdb=" O LEU A 183 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 59 through 60 Processing sheet with id=AA5, first strand: chain 'A' and resid 412 through 414 removed outlier: 3.549A pdb=" N MET A 378 " --> pdb=" O ARG A 414 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N ASP A 360 " --> pdb=" O SER A 437 " (cutoff:3.500A) removed outlier: 9.043A pdb=" N VAL A 439 " --> pdb=" O ASP A 360 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N PHE A 362 " --> pdb=" O VAL A 439 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N LEU A 441 " --> pdb=" O PHE A 362 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N GLU A 364 " --> pdb=" O LEU A 441 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VAL A 275 " --> pdb=" O SER A 361 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N VAL A 363 " --> pdb=" O VAL A 275 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N VAL A 277 " --> pdb=" O VAL A 363 " (cutoff:3.500A) removed outlier: 7.690A pdb=" N LEU A 365 " --> pdb=" O VAL A 277 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N ALA A 279 " --> pdb=" O LEU A 365 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N VAL A 276 " --> pdb=" O MET A 326 " (cutoff:3.500A) removed outlier: 7.693A pdb=" N VAL A 328 " --> pdb=" O VAL A 276 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ALA A 278 " --> pdb=" O VAL A 328 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N PHE A 330 " --> pdb=" O ALA A 278 " (cutoff:3.500A) removed outlier: 6.663A pdb=" N THR A 280 " --> pdb=" O PHE A 330 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 577 through 579 removed outlier: 3.509A pdb=" N VAL A 579 " --> pdb=" O CYS A 620 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N CYS A 620 " --> pdb=" O VAL A 579 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 193 through 194 removed outlier: 6.551A pdb=" N VAL B 193 " --> pdb=" O PHE D 94 " (cutoff:3.500A) 580 hydrogen bonds defined for protein. 1680 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: 3.66 Time building geometry restraints manager: 5.11 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.08 - 1.23: 86 1.23 - 1.37: 3611 1.37 - 1.52: 5087 1.52 - 1.67: 2433 1.67 - 1.81: 67 Bond restraints: 11284 Sorted by residual: bond pdb=" C LEU B 241 " pdb=" N PRO B 242 " ideal model delta sigma weight residual 1.331 1.512 -0.181 1.21e-02 6.83e+03 2.24e+02 bond pdb=" C GLY B 384 " pdb=" O GLY B 384 " ideal model delta sigma weight residual 1.236 1.090 0.146 1.08e-02 8.57e+03 1.82e+02 bond pdb=" C ALA B 434 " pdb=" O ALA B 434 " ideal model delta sigma weight residual 1.236 1.388 -0.152 1.19e-02 7.06e+03 1.64e+02 bond pdb=" C ILE B 437 " pdb=" O ILE B 437 " ideal model delta sigma weight residual 1.240 1.095 0.144 1.18e-02 7.18e+03 1.49e+02 bond pdb=" C SER B 438 " pdb=" O SER B 438 " ideal model delta sigma weight residual 1.236 1.081 0.155 1.29e-02 6.01e+03 1.44e+02 ... (remaining 11279 not shown) Histogram of bond angle deviations from ideal: 96.68 - 106.16: 288 106.16 - 115.64: 7242 115.64 - 125.13: 7601 125.13 - 134.61: 246 134.61 - 144.10: 3 Bond angle restraints: 15380 Sorted by residual: angle pdb=" N GLY C 233 " pdb=" CA GLY C 233 " pdb=" C GLY C 233 " ideal model delta sigma weight residual 115.43 144.10 -28.67 1.41e+00 5.03e-01 4.13e+02 angle pdb=" C THR B 116 " pdb=" N PRO B 117 " pdb=" CA PRO B 117 " ideal model delta sigma weight residual 119.84 137.84 -18.00 1.25e+00 6.40e-01 2.07e+02 angle pdb=" C LEU B 435 " pdb=" N PRO B 436 " pdb=" CA PRO B 436 " ideal model delta sigma weight residual 119.24 131.58 -12.34 1.04e+00 9.25e-01 1.41e+02 angle pdb=" CA THR B 116 " pdb=" C THR B 116 " pdb=" N PRO B 117 " ideal model delta sigma weight residual 117.57 127.64 -10.07 8.70e-01 1.32e+00 1.34e+02 angle pdb=" C ALA B 79 " pdb=" N LYS B 80 " pdb=" CA LYS B 80 " ideal model delta sigma weight residual 120.44 133.39 -12.95 1.30e+00 5.92e-01 9.93e+01 ... (remaining 15375 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.50: 6726 23.50 - 47.00: 228 47.00 - 70.49: 53 70.49 - 93.99: 21 93.99 - 117.49: 18 Dihedral angle restraints: 7046 sinusoidal: 3149 harmonic: 3897 Sorted by residual: dihedral pdb=" CB CYS A 586 " pdb=" SG CYS A 586 " pdb=" SG CYS A 620 " pdb=" CB CYS A 620 " ideal model delta sinusoidal sigma weight residual -86.00 -164.69 78.69 1 1.00e+01 1.00e-02 7.72e+01 dihedral pdb=" C PHE B 386 " pdb=" N PHE B 386 " pdb=" CA PHE B 386 " pdb=" CB PHE B 386 " ideal model delta harmonic sigma weight residual -122.60 -104.14 -18.46 0 2.50e+00 1.60e-01 5.45e+01 dihedral pdb=" C GLN B 112 " pdb=" N GLN B 112 " pdb=" CA GLN B 112 " pdb=" CB GLN B 112 " ideal model delta harmonic sigma weight residual -122.60 -106.11 -16.49 0 2.50e+00 1.60e-01 4.35e+01 ... (remaining 7043 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.134: 1778 0.134 - 0.268: 49 0.268 - 0.402: 14 0.402 - 0.536: 2 0.536 - 0.670: 1 Chirality restraints: 1844 Sorted by residual: chirality pdb=" CB VAL E 46 " pdb=" CA VAL E 46 " pdb=" CG1 VAL E 46 " pdb=" CG2 VAL E 46 " both_signs ideal model delta sigma weight residual False -2.63 -1.96 -0.67 2.00e-01 2.50e+01 1.12e+01 chirality pdb=" C1 NAG I 1 " pdb=" ND2 ASN A 573 " pdb=" C2 NAG I 1 " pdb=" O5 NAG I 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.89 -0.51 2.00e-01 2.50e+01 6.57e+00 chirality pdb=" CA VAL E 46 " pdb=" N VAL E 46 " pdb=" C VAL E 46 " pdb=" CB VAL E 46 " both_signs ideal model delta sigma weight residual False 2.44 2.88 -0.43 2.00e-01 2.50e+01 4.72e+00 ... (remaining 1841 not shown) Planarity restraints: 1862 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 573 " 0.117 2.00e-02 2.50e+03 1.19e-01 1.78e+02 pdb=" CG ASN A 573 " -0.054 2.00e-02 2.50e+03 pdb=" OD1 ASN A 573 " -0.188 2.00e-02 2.50e+03 pdb=" ND2 ASN A 573 " -0.014 2.00e-02 2.50e+03 pdb=" C1 NAG I 1 " 0.139 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE B 439 " 0.020 2.00e-02 2.50e+03 4.04e-02 1.63e+01 pdb=" C ILE B 439 " -0.070 2.00e-02 2.50e+03 pdb=" O ILE B 439 " 0.026 2.00e-02 2.50e+03 pdb=" N THR B 440 " 0.024 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN B 112 " -0.019 2.00e-02 2.50e+03 3.97e-02 1.58e+01 pdb=" C GLN B 112 " 0.069 2.00e-02 2.50e+03 pdb=" O GLN B 112 " -0.026 2.00e-02 2.50e+03 pdb=" N LEU B 113 " -0.023 2.00e-02 2.50e+03 ... (remaining 1859 not shown) Histogram of nonbonded interaction distances: 1.60 - 2.26: 2 2.26 - 2.92: 4408 2.92 - 3.58: 15386 3.58 - 4.24: 25471 4.24 - 4.90: 42993 Nonbonded interactions: 88260 Sorted by model distance: nonbonded pdb=" OD1 ASN A 573 " pdb=" C1 NAG I 1 " model vdw 1.597 2.776 nonbonded pdb=" O VAL E 39 " pdb=" OG1 THR E 43 " model vdw 2.204 2.440 nonbonded pdb=" OD1 ASP A 253 " pdb=" OG1 THR A 561 " model vdw 2.264 2.440 nonbonded pdb=" O PRO A 130 " pdb=" OH TYR A 452 " model vdw 2.297 2.440 nonbonded pdb=" OG SER A 202 " pdb=" O SER A 206 " model vdw 2.311 2.440 ... (remaining 88255 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'F' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.630 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.410 Check model and map are aligned: 0.080 Set scattering table: 0.110 Process input model: 33.660 Find NCS groups from input model: 0.330 Set up NCS constraints: 0.050 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:15.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 50.670 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5577 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.184 11284 Z= 0.593 Angle : 1.149 28.667 15380 Z= 0.682 Chirality : 0.068 0.670 1844 Planarity : 0.007 0.071 1850 Dihedral : 14.622 117.489 4519 Min Nonbonded Distance : 1.597 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.60 % Favored : 95.40 % Rotamer: Outliers : 1.05 % Allowed : 2.79 % Favored : 96.16 % Cbeta Deviations : 0.48 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.47 (0.18), residues: 1325 helix: -1.89 (0.15), residues: 728 sheet: -1.54 (0.47), residues: 114 loop : -2.97 (0.23), residues: 483 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.004 TRP C 227 HIS 0.024 0.003 HIS C 197 PHE 0.040 0.003 PHE B 386 TYR 0.035 0.003 TYR A 565 ARG 0.009 0.001 ARG A 626 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 241 time to evaluate : 1.146 Fit side-chains revert: symmetry clash REVERT: E 41 ILE cc_start: 0.6743 (OUTLIER) cc_final: 0.6521 (mp) REVERT: A 46 LYS cc_start: 0.6443 (mmmm) cc_final: 0.5864 (mmtm) REVERT: A 58 HIS cc_start: 0.6605 (m90) cc_final: 0.6042 (m90) REVERT: A 77 GLU cc_start: 0.7750 (mt-10) cc_final: 0.7376 (mm-30) REVERT: A 78 LYS cc_start: 0.6246 (ptpt) cc_final: 0.5801 (pttm) REVERT: A 81 ASP cc_start: 0.6419 (m-30) cc_final: 0.6081 (m-30) REVERT: A 94 TYR cc_start: 0.7197 (m-80) cc_final: 0.6732 (m-80) REVERT: A 155 GLU cc_start: 0.7276 (mp0) cc_final: 0.7004 (mp0) REVERT: A 221 MET cc_start: 0.7019 (mmp) cc_final: 0.6772 (mmp) REVERT: A 284 SER cc_start: 0.8339 (p) cc_final: 0.8062 (m) REVERT: A 344 VAL cc_start: 0.5933 (t) cc_final: 0.5636 (t) REVERT: A 351 LYS cc_start: 0.7031 (mmtp) cc_final: 0.6802 (mtpt) REVERT: A 528 LYS cc_start: 0.6068 (tttt) cc_final: 0.5812 (tttm) REVERT: A 531 ASN cc_start: 0.6002 (m-40) cc_final: 0.5799 (m-40) REVERT: A 606 GLN cc_start: 0.5167 (mt0) cc_final: 0.4879 (mt0) REVERT: A 693 LYS cc_start: 0.6922 (mmtp) cc_final: 0.6660 (mmmm) REVERT: B 430 LYS cc_start: 0.6481 (mtpt) cc_final: 0.5541 (pttt) REVERT: B 436 PRO cc_start: 0.7053 (OUTLIER) cc_final: 0.6835 (Cg_exo) REVERT: C 28 ASP cc_start: 0.6885 (m-30) cc_final: 0.6666 (t0) REVERT: C 29 PRO cc_start: 0.7362 (Cg_endo) cc_final: 0.7125 (Cg_exo) REVERT: C 113 SER cc_start: 0.6085 (m) cc_final: 0.5774 (p) REVERT: C 183 GLU cc_start: 0.7031 (mm-30) cc_final: 0.6827 (tp30) outliers start: 12 outliers final: 2 residues processed: 247 average time/residue: 0.9689 time to fit residues: 262.4596 Evaluate side-chains 139 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 135 time to evaluate : 1.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 41 ILE Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain B residue 115 TYR Chi-restraints excluded: chain B residue 436 PRO Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 110 optimal weight: 0.5980 chunk 99 optimal weight: 0.7980 chunk 55 optimal weight: 1.9990 chunk 33 optimal weight: 0.7980 chunk 66 optimal weight: 3.9990 chunk 53 optimal weight: 4.9990 chunk 102 optimal weight: 0.8980 chunk 39 optimal weight: 8.9990 chunk 62 optimal weight: 1.9990 chunk 76 optimal weight: 5.9990 chunk 118 optimal weight: 4.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 ASN A 158 HIS A 163 GLN ** A 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 358 ASN A 420 GLN A 454 GLN A 535 GLN A 606 GLN B 385 ASN B 463 HIS C 68 GLN D 8 ASN D 33 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5633 moved from start: 0.2002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 11284 Z= 0.190 Angle : 0.642 12.198 15380 Z= 0.313 Chirality : 0.044 0.375 1844 Planarity : 0.005 0.038 1850 Dihedral : 12.794 102.102 2180 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 3.49 % Allowed : 10.38 % Favored : 86.13 % 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: -1.23 (0.22), residues: 1325 helix: 0.29 (0.19), residues: 725 sheet: -1.06 (0.49), residues: 108 loop : -2.46 (0.25), residues: 492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 227 HIS 0.009 0.001 HIS C 197 PHE 0.038 0.002 PHE A 302 TYR 0.016 0.002 TYR A 565 ARG 0.002 0.000 ARG B 157 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 150 time to evaluate : 1.160 Fit side-chains REVERT: A 46 LYS cc_start: 0.6430 (mmmm) cc_final: 0.5921 (mmtm) REVERT: A 77 GLU cc_start: 0.7889 (mt-10) cc_final: 0.7514 (mm-30) REVERT: A 78 LYS cc_start: 0.6497 (ptpt) cc_final: 0.5891 (pttm) REVERT: A 155 GLU cc_start: 0.7250 (mp0) cc_final: 0.6988 (mp0) REVERT: A 235 SER cc_start: 0.5947 (t) cc_final: 0.5732 (p) REVERT: A 259 MET cc_start: 0.8511 (tpt) cc_final: 0.8163 (tpp) REVERT: A 351 LYS cc_start: 0.7047 (mmtp) cc_final: 0.6843 (mtpt) REVERT: A 364 GLU cc_start: 0.6791 (OUTLIER) cc_final: 0.5029 (tt0) REVERT: A 374 LEU cc_start: 0.6600 (OUTLIER) cc_final: 0.6293 (mt) REVERT: A 395 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6616 (mm-30) REVERT: A 403 LYS cc_start: 0.7022 (OUTLIER) cc_final: 0.6465 (tttm) REVERT: A 434 ARG cc_start: 0.6101 (ttt90) cc_final: 0.5885 (ttp80) REVERT: A 666 LYS cc_start: 0.5346 (tptt) cc_final: 0.4812 (ttpp) REVERT: A 689 CYS cc_start: 0.6696 (t) cc_final: 0.6419 (m) REVERT: B 84 MET cc_start: 0.6383 (mtp) cc_final: 0.6117 (mtt) REVERT: B 283 PHE cc_start: 0.6145 (m-80) cc_final: 0.5768 (m-80) REVERT: B 430 LYS cc_start: 0.6315 (mtpt) cc_final: 0.5394 (pttt) REVERT: C 62 ARG cc_start: 0.6365 (tmm160) cc_final: 0.5414 (mpt-90) REVERT: D 37 PHE cc_start: 0.7095 (m-80) cc_final: 0.6771 (m-80) REVERT: D 66 PHE cc_start: 0.5505 (t80) cc_final: 0.5073 (t80) outliers start: 40 outliers final: 10 residues processed: 175 average time/residue: 0.9384 time to fit residues: 181.3609 Evaluate side-chains 137 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 124 time to evaluate : 1.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 364 GLU Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain B residue 115 TYR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain D residue 68 VAL Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 66 optimal weight: 1.9990 chunk 36 optimal weight: 2.9990 chunk 99 optimal weight: 0.6980 chunk 81 optimal weight: 7.9990 chunk 32 optimal weight: 4.9990 chunk 119 optimal weight: 0.9980 chunk 128 optimal weight: 0.8980 chunk 106 optimal weight: 2.9990 chunk 118 optimal weight: 0.9980 chunk 40 optimal weight: 0.7980 chunk 95 optimal weight: 0.9980 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 102 HIS B 385 ASN C 116 GLN D 33 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5656 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 11284 Z= 0.170 Angle : 0.588 12.550 15380 Z= 0.286 Chirality : 0.042 0.251 1844 Planarity : 0.004 0.061 1850 Dihedral : 10.773 108.048 2174 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 3.58 % Allowed : 12.30 % Favored : 84.12 % 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: -0.23 (0.23), residues: 1325 helix: 1.16 (0.19), residues: 720 sheet: -0.74 (0.50), residues: 108 loop : -2.03 (0.26), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 74 HIS 0.007 0.001 HIS C 197 PHE 0.033 0.002 PHE A 302 TYR 0.016 0.001 TYR A 565 ARG 0.002 0.000 ARG A 520 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 130 time to evaluate : 1.105 Fit side-chains revert: symmetry clash REVERT: A 46 LYS cc_start: 0.6461 (mmmm) cc_final: 0.5982 (mmtm) REVERT: A 77 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7489 (mm-30) REVERT: A 155 GLU cc_start: 0.7154 (mp0) cc_final: 0.6917 (mp0) REVERT: A 184 GLU cc_start: 0.6796 (OUTLIER) cc_final: 0.6406 (mt-10) REVERT: A 351 LYS cc_start: 0.7077 (mmtp) cc_final: 0.6848 (mtpt) REVERT: A 395 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6630 (mm-30) REVERT: A 396 ASP cc_start: 0.6363 (m-30) cc_final: 0.6109 (m-30) REVERT: A 403 LYS cc_start: 0.7036 (OUTLIER) cc_final: 0.6480 (tttm) REVERT: A 434 ARG cc_start: 0.6252 (ttt90) cc_final: 0.6022 (tmm160) REVERT: A 541 ASP cc_start: 0.6901 (OUTLIER) cc_final: 0.6432 (t0) REVERT: A 624 THR cc_start: 0.7880 (OUTLIER) cc_final: 0.7622 (m) REVERT: A 689 CYS cc_start: 0.6155 (t) cc_final: 0.5870 (m) REVERT: B 84 MET cc_start: 0.6399 (mtp) cc_final: 0.6164 (mtt) REVERT: B 270 MET cc_start: 0.5159 (mtp) cc_final: 0.4921 (mtp) REVERT: B 283 PHE cc_start: 0.5973 (m-80) cc_final: 0.5745 (m-80) REVERT: C 62 ARG cc_start: 0.6276 (tmm160) cc_final: 0.6057 (tmm160) outliers start: 41 outliers final: 14 residues processed: 160 average time/residue: 0.9685 time to fit residues: 170.8544 Evaluate side-chains 133 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 115 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 34 LEU Chi-restraints excluded: chain E residue 35 MET Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 531 ASN Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 548 ASP Chi-restraints excluded: chain A residue 599 LEU Chi-restraints excluded: chain A residue 605 VAL Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 117 optimal weight: 1.9990 chunk 89 optimal weight: 3.9990 chunk 61 optimal weight: 2.9990 chunk 13 optimal weight: 6.9990 chunk 56 optimal weight: 4.9990 chunk 80 optimal weight: 0.7980 chunk 119 optimal weight: 0.7980 chunk 126 optimal weight: 7.9990 chunk 62 optimal weight: 0.0020 chunk 113 optimal weight: 0.9980 chunk 34 optimal weight: 0.5980 overall best weight: 0.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 420 GLN C 171 HIS D 33 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5656 moved from start: 0.3021 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 11284 Z= 0.140 Angle : 0.551 11.465 15380 Z= 0.264 Chirality : 0.041 0.247 1844 Planarity : 0.004 0.051 1850 Dihedral : 9.916 102.238 2172 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.02 % Favored : 96.98 % Rotamer: Outliers : 2.79 % Allowed : 15.01 % Favored : 82.20 % 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: 0.41 (0.24), residues: 1325 helix: 1.67 (0.20), residues: 726 sheet: -0.63 (0.48), residues: 118 loop : -1.72 (0.27), residues: 481 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 74 HIS 0.006 0.001 HIS C 197 PHE 0.031 0.001 PHE A 302 TYR 0.012 0.001 TYR A 565 ARG 0.006 0.000 ARG A 543 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 120 time to evaluate : 1.174 Fit side-chains revert: symmetry clash REVERT: E 43 THR cc_start: 0.8495 (m) cc_final: 0.8241 (p) REVERT: E 49 LEU cc_start: 0.8435 (OUTLIER) cc_final: 0.8115 (mp) REVERT: E 53 LYS cc_start: 0.7912 (tptt) cc_final: 0.7198 (tptm) REVERT: A 46 LYS cc_start: 0.6394 (mmmm) cc_final: 0.5944 (mmtm) REVERT: A 77 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7493 (mm-30) REVERT: A 150 ASN cc_start: 0.7909 (p0) cc_final: 0.7360 (m-40) REVERT: A 155 GLU cc_start: 0.6944 (mp0) cc_final: 0.6636 (mp0) REVERT: A 184 GLU cc_start: 0.6793 (OUTLIER) cc_final: 0.6393 (mt-10) REVERT: A 351 LYS cc_start: 0.7138 (mmtp) cc_final: 0.6897 (mtpt) REVERT: A 395 GLU cc_start: 0.6837 (mm-30) cc_final: 0.6611 (mm-30) REVERT: A 403 LYS cc_start: 0.7132 (OUTLIER) cc_final: 0.6643 (tttm) REVERT: A 434 ARG cc_start: 0.6284 (ttt90) cc_final: 0.6078 (tmm160) REVERT: A 541 ASP cc_start: 0.7086 (OUTLIER) cc_final: 0.6536 (t0) REVERT: A 582 THR cc_start: 0.5798 (OUTLIER) cc_final: 0.5444 (p) REVERT: A 624 THR cc_start: 0.7896 (OUTLIER) cc_final: 0.7659 (m) REVERT: A 689 CYS cc_start: 0.6147 (t) cc_final: 0.5857 (m) REVERT: B 210 MET cc_start: 0.6016 (mmt) cc_final: 0.5748 (mmm) REVERT: C 62 ARG cc_start: 0.6096 (tmm160) cc_final: 0.5824 (tmm160) outliers start: 32 outliers final: 10 residues processed: 141 average time/residue: 0.8957 time to fit residues: 140.3935 Evaluate side-chains 125 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 109 time to evaluate : 1.162 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 531 ASN Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 105 optimal weight: 5.9990 chunk 71 optimal weight: 7.9990 chunk 1 optimal weight: 0.9990 chunk 94 optimal weight: 3.9990 chunk 52 optimal weight: 0.2980 chunk 108 optimal weight: 9.9990 chunk 87 optimal weight: 0.9990 chunk 0 optimal weight: 0.9990 chunk 64 optimal weight: 0.5980 chunk 113 optimal weight: 1.9990 chunk 31 optimal weight: 1.9990 overall best weight: 0.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 220 HIS D 33 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5667 moved from start: 0.3293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 11284 Z= 0.150 Angle : 0.550 12.573 15380 Z= 0.264 Chirality : 0.044 0.726 1844 Planarity : 0.004 0.044 1850 Dihedral : 9.552 84.427 2172 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.64 % Favored : 97.28 % Rotamer: Outliers : 3.40 % Allowed : 15.27 % Favored : 81.33 % 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: 0.62 (0.24), residues: 1325 helix: 1.87 (0.20), residues: 726 sheet: -0.65 (0.45), residues: 132 loop : -1.69 (0.28), residues: 467 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 74 HIS 0.005 0.001 HIS C 197 PHE 0.030 0.001 PHE A 302 TYR 0.012 0.001 TYR C 218 ARG 0.005 0.000 ARG B 278 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 113 time to evaluate : 1.075 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 43 THR cc_start: 0.8410 (m) cc_final: 0.7955 (p) REVERT: A 46 LYS cc_start: 0.6416 (mmmm) cc_final: 0.5945 (mmtm) REVERT: A 77 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7447 (mm-30) REVERT: A 150 ASN cc_start: 0.7970 (p0) cc_final: 0.7508 (m-40) REVERT: A 155 GLU cc_start: 0.6915 (mp0) cc_final: 0.6580 (mp0) REVERT: A 184 GLU cc_start: 0.6910 (OUTLIER) cc_final: 0.6502 (mt-10) REVERT: A 351 LYS cc_start: 0.7129 (mmtp) cc_final: 0.6892 (mtpt) REVERT: A 364 GLU cc_start: 0.7115 (OUTLIER) cc_final: 0.5142 (tt0) REVERT: A 395 GLU cc_start: 0.6854 (mm-30) cc_final: 0.6623 (mm-30) REVERT: A 403 LYS cc_start: 0.7243 (OUTLIER) cc_final: 0.6664 (tttm) REVERT: A 541 ASP cc_start: 0.7042 (OUTLIER) cc_final: 0.6548 (t0) REVERT: A 619 ARG cc_start: 0.3227 (OUTLIER) cc_final: 0.2874 (ptt180) REVERT: A 624 THR cc_start: 0.7947 (OUTLIER) cc_final: 0.7724 (m) REVERT: A 689 CYS cc_start: 0.6146 (t) cc_final: 0.5875 (m) REVERT: B 233 MET cc_start: 0.5894 (tpt) cc_final: 0.5598 (tpp) REVERT: C 62 ARG cc_start: 0.6017 (tmm160) cc_final: 0.5741 (tmm160) outliers start: 39 outliers final: 16 residues processed: 143 average time/residue: 0.9690 time to fit residues: 152.9537 Evaluate side-chains 132 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 110 time to evaluate : 1.122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 364 GLU Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 400 THR Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 ASN Chi-restraints excluded: chain A residue 605 VAL Chi-restraints excluded: chain A residue 619 ARG Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 42 optimal weight: 6.9990 chunk 114 optimal weight: 4.9990 chunk 25 optimal weight: 0.3980 chunk 74 optimal weight: 9.9990 chunk 31 optimal weight: 0.9990 chunk 126 optimal weight: 3.9990 chunk 105 optimal weight: 3.9990 chunk 58 optimal weight: 4.9990 chunk 10 optimal weight: 4.9990 chunk 41 optimal weight: 0.9990 chunk 66 optimal weight: 1.9990 overall best weight: 1.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 142 ASN D 33 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5716 moved from start: 0.3829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 11284 Z= 0.244 Angle : 0.625 12.653 15380 Z= 0.301 Chirality : 0.046 0.681 1844 Planarity : 0.004 0.071 1850 Dihedral : 9.184 75.113 2172 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.25 % Favored : 96.68 % Rotamer: Outliers : 3.84 % Allowed : 15.18 % Favored : 80.98 % 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: 0.49 (0.24), residues: 1325 helix: 1.75 (0.20), residues: 732 sheet: -0.88 (0.43), residues: 140 loop : -1.71 (0.28), residues: 453 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP D 74 HIS 0.009 0.001 HIS C 197 PHE 0.033 0.002 PHE A 302 TYR 0.019 0.002 TYR C 218 ARG 0.007 0.001 ARG B 278 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 157 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 113 time to evaluate : 1.232 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 43 THR cc_start: 0.8255 (m) cc_final: 0.7789 (p) REVERT: E 49 LEU cc_start: 0.8511 (OUTLIER) cc_final: 0.8103 (mt) REVERT: A 46 LYS cc_start: 0.6402 (mmmm) cc_final: 0.5983 (mmtm) REVERT: A 77 GLU cc_start: 0.7980 (mt-10) cc_final: 0.7394 (mm-30) REVERT: A 150 ASN cc_start: 0.7967 (p0) cc_final: 0.7602 (m-40) REVERT: A 155 GLU cc_start: 0.6989 (mp0) cc_final: 0.6628 (mp0) REVERT: A 184 GLU cc_start: 0.6960 (OUTLIER) cc_final: 0.6675 (mt-10) REVERT: A 259 MET cc_start: 0.8679 (OUTLIER) cc_final: 0.8224 (tpp) REVERT: A 351 LYS cc_start: 0.7332 (mmtp) cc_final: 0.7062 (mttt) REVERT: A 364 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.5507 (tt0) REVERT: A 374 LEU cc_start: 0.6353 (OUTLIER) cc_final: 0.5993 (mt) REVERT: A 395 GLU cc_start: 0.6876 (mm-30) cc_final: 0.6633 (tp30) REVERT: A 403 LYS cc_start: 0.7302 (OUTLIER) cc_final: 0.6918 (ttpp) REVERT: A 541 ASP cc_start: 0.7067 (OUTLIER) cc_final: 0.6573 (t0) REVERT: A 582 THR cc_start: 0.5953 (OUTLIER) cc_final: 0.5649 (p) REVERT: A 619 ARG cc_start: 0.3374 (OUTLIER) cc_final: 0.3049 (ptt180) REVERT: A 624 THR cc_start: 0.8037 (OUTLIER) cc_final: 0.7822 (m) REVERT: A 655 ASP cc_start: 0.5857 (t0) cc_final: 0.5282 (t70) REVERT: A 689 CYS cc_start: 0.6090 (t) cc_final: 0.5831 (m) REVERT: B 430 LYS cc_start: 0.6417 (mtpt) cc_final: 0.5989 (mtmm) REVERT: B 435 LEU cc_start: 0.5625 (OUTLIER) cc_final: 0.5375 (mp) REVERT: D 91 TYR cc_start: 0.6966 (m-80) cc_final: 0.6597 (m-80) outliers start: 44 outliers final: 19 residues processed: 147 average time/residue: 1.0429 time to fit residues: 167.9923 Evaluate side-chains 137 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 107 time to evaluate : 1.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 235 SER Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 259 MET Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 364 GLU Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 ASN Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 601 GLU Chi-restraints excluded: chain A residue 605 VAL Chi-restraints excluded: chain A residue 619 ARG Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 122 optimal weight: 7.9990 chunk 14 optimal weight: 3.9990 chunk 72 optimal weight: 9.9990 chunk 92 optimal weight: 3.9990 chunk 71 optimal weight: 2.9990 chunk 106 optimal weight: 3.9990 chunk 70 optimal weight: 0.8980 chunk 126 optimal weight: 4.9990 chunk 79 optimal weight: 4.9990 chunk 76 optimal weight: 0.6980 chunk 58 optimal weight: 5.9990 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 33 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5739 moved from start: 0.4209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 11284 Z= 0.321 Angle : 0.671 13.083 15380 Z= 0.323 Chirality : 0.048 0.663 1844 Planarity : 0.004 0.070 1850 Dihedral : 9.211 74.416 2172 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.17 % Favored : 96.75 % Rotamer: Outliers : 4.19 % Allowed : 15.88 % Favored : 79.93 % 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: 0.26 (0.23), residues: 1325 helix: 1.52 (0.19), residues: 737 sheet: -0.63 (0.45), residues: 134 loop : -1.89 (0.27), residues: 454 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP C 227 HIS 0.010 0.002 HIS C 197 PHE 0.036 0.002 PHE A 302 TYR 0.017 0.002 TYR C 218 ARG 0.008 0.001 ARG A 543 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 120 time to evaluate : 1.094 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 49 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8212 (mt) REVERT: A 46 LYS cc_start: 0.6478 (mmmm) cc_final: 0.6032 (mmtm) REVERT: A 77 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7179 (mm-30) REVERT: A 114 ARG cc_start: 0.5611 (mtt-85) cc_final: 0.5301 (mtp85) REVERT: A 150 ASN cc_start: 0.7952 (p0) cc_final: 0.7717 (m-40) REVERT: A 155 GLU cc_start: 0.7009 (mp0) cc_final: 0.6626 (mp0) REVERT: A 351 LYS cc_start: 0.7218 (mmtp) cc_final: 0.6578 (mppt) REVERT: A 364 GLU cc_start: 0.7302 (OUTLIER) cc_final: 0.5567 (tt0) REVERT: A 374 LEU cc_start: 0.6141 (OUTLIER) cc_final: 0.5752 (mt) REVERT: A 395 GLU cc_start: 0.6818 (mm-30) cc_final: 0.6599 (tp30) REVERT: A 403 LYS cc_start: 0.7297 (OUTLIER) cc_final: 0.6960 (ttpp) REVERT: A 508 SER cc_start: 0.7254 (p) cc_final: 0.7008 (t) REVERT: A 541 ASP cc_start: 0.7384 (OUTLIER) cc_final: 0.7061 (t0) REVERT: A 582 THR cc_start: 0.6288 (OUTLIER) cc_final: 0.5998 (p) REVERT: A 603 SER cc_start: 0.7110 (p) cc_final: 0.6847 (t) REVERT: A 624 THR cc_start: 0.8083 (OUTLIER) cc_final: 0.7867 (m) REVERT: A 655 ASP cc_start: 0.6047 (t0) cc_final: 0.5362 (t70) REVERT: A 689 CYS cc_start: 0.6344 (t) cc_final: 0.6087 (m) REVERT: B 283 PHE cc_start: 0.5447 (m-80) cc_final: 0.5212 (m-80) REVERT: B 430 LYS cc_start: 0.6457 (mtpt) cc_final: 0.6058 (mtmm) REVERT: B 435 LEU cc_start: 0.5460 (OUTLIER) cc_final: 0.5232 (mp) REVERT: D 91 TYR cc_start: 0.7044 (m-80) cc_final: 0.6700 (m-80) outliers start: 48 outliers final: 22 residues processed: 157 average time/residue: 0.9699 time to fit residues: 167.8615 Evaluate side-chains 143 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 113 time to evaluate : 1.129 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 34 LEU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 259 MET Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 364 GLU Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 ASN Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 601 GLU Chi-restraints excluded: chain A residue 605 VAL Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 416 ILE Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 95 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 78 optimal weight: 1.9990 chunk 50 optimal weight: 0.9990 chunk 75 optimal weight: 5.9990 chunk 38 optimal weight: 1.9990 chunk 24 optimal weight: 6.9990 chunk 80 optimal weight: 0.7980 chunk 86 optimal weight: 0.9980 chunk 62 optimal weight: 1.9990 chunk 11 optimal weight: 4.9990 chunk 99 optimal weight: 1.9990 chunk 114 optimal weight: 0.7980 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 392 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5713 moved from start: 0.4291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 11284 Z= 0.180 Angle : 0.583 12.665 15380 Z= 0.278 Chirality : 0.044 0.634 1844 Planarity : 0.004 0.055 1850 Dihedral : 8.725 74.026 2172 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 6.45 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.17 % Favored : 96.75 % Rotamer: Outliers : 3.23 % Allowed : 17.71 % Favored : 79.06 % 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: 0.65 (0.24), residues: 1325 helix: 1.84 (0.20), residues: 732 sheet: -0.38 (0.46), residues: 128 loop : -1.70 (0.28), residues: 465 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 36 HIS 0.006 0.001 HIS C 197 PHE 0.030 0.001 PHE A 302 TYR 0.013 0.001 TYR A 569 ARG 0.010 0.001 ARG D 59 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 114 time to evaluate : 1.203 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 43 THR cc_start: 0.8122 (m) cc_final: 0.7917 (p) REVERT: E 49 LEU cc_start: 0.8542 (OUTLIER) cc_final: 0.8221 (mt) REVERT: A 46 LYS cc_start: 0.6413 (mmmm) cc_final: 0.6034 (mmtm) REVERT: A 77 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7171 (mm-30) REVERT: A 155 GLU cc_start: 0.6948 (mp0) cc_final: 0.6581 (mp0) REVERT: A 184 GLU cc_start: 0.7041 (OUTLIER) cc_final: 0.6759 (mt-10) REVERT: A 231 MET cc_start: 0.4918 (OUTLIER) cc_final: 0.4640 (mmm) REVERT: A 266 THR cc_start: 0.7789 (m) cc_final: 0.7557 (p) REVERT: A 351 LYS cc_start: 0.7238 (mmtp) cc_final: 0.6582 (mppt) REVERT: A 364 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.5464 (tt0) REVERT: A 395 GLU cc_start: 0.6891 (mm-30) cc_final: 0.6643 (tp30) REVERT: A 403 LYS cc_start: 0.7303 (OUTLIER) cc_final: 0.6978 (ttpp) REVERT: A 541 ASP cc_start: 0.7444 (OUTLIER) cc_final: 0.7205 (t0) REVERT: A 582 THR cc_start: 0.6306 (OUTLIER) cc_final: 0.6010 (p) REVERT: A 603 SER cc_start: 0.6879 (p) cc_final: 0.6591 (t) REVERT: A 624 THR cc_start: 0.8092 (OUTLIER) cc_final: 0.7883 (m) REVERT: A 689 CYS cc_start: 0.6214 (t) cc_final: 0.5960 (m) REVERT: B 84 MET cc_start: 0.6426 (mtt) cc_final: 0.6042 (mtm) REVERT: B 210 MET cc_start: 0.5654 (mmt) cc_final: 0.5271 (mmm) REVERT: B 283 PHE cc_start: 0.5315 (m-80) cc_final: 0.5094 (m-80) REVERT: B 430 LYS cc_start: 0.6329 (mtpt) cc_final: 0.5927 (mtmm) REVERT: D 91 TYR cc_start: 0.6920 (m-80) cc_final: 0.6474 (m-80) outliers start: 37 outliers final: 20 residues processed: 140 average time/residue: 0.9855 time to fit residues: 152.3635 Evaluate side-chains 139 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 111 time to evaluate : 1.205 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 118 ILE Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 231 MET Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 259 MET Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 364 GLU Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 ASN Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 605 VAL Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 120 optimal weight: 1.9990 chunk 110 optimal weight: 0.8980 chunk 117 optimal weight: 3.9990 chunk 70 optimal weight: 1.9990 chunk 51 optimal weight: 3.9990 chunk 92 optimal weight: 6.9990 chunk 36 optimal weight: 2.9990 chunk 106 optimal weight: 2.9990 chunk 111 optimal weight: 0.9980 chunk 77 optimal weight: 0.9980 chunk 124 optimal weight: 0.7980 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 392 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5711 moved from start: 0.4347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 11284 Z= 0.182 Angle : 0.583 12.788 15380 Z= 0.279 Chirality : 0.044 0.638 1844 Planarity : 0.004 0.054 1850 Dihedral : 8.423 73.380 2172 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.09 % Favored : 96.83 % Rotamer: Outliers : 2.62 % Allowed : 18.32 % Favored : 79.06 % 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: 0.71 (0.24), residues: 1325 helix: 1.92 (0.20), residues: 732 sheet: -0.42 (0.46), residues: 129 loop : -1.69 (0.28), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 36 HIS 0.006 0.001 HIS C 197 PHE 0.030 0.001 PHE A 302 TYR 0.012 0.001 TYR A 337 ARG 0.009 0.000 ARG D 59 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 111 time to evaluate : 1.236 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: E 43 THR cc_start: 0.8080 (m) cc_final: 0.7834 (p) REVERT: A 46 LYS cc_start: 0.6449 (mmmm) cc_final: 0.5934 (mmtm) REVERT: A 77 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7239 (mm-30) REVERT: A 155 GLU cc_start: 0.6942 (mp0) cc_final: 0.6565 (mp0) REVERT: A 184 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.6744 (mt-10) REVERT: A 231 MET cc_start: 0.4953 (OUTLIER) cc_final: 0.4723 (mmm) REVERT: A 266 THR cc_start: 0.7794 (m) cc_final: 0.7557 (p) REVERT: A 351 LYS cc_start: 0.7216 (mmtp) cc_final: 0.6943 (mttt) REVERT: A 395 GLU cc_start: 0.6929 (mm-30) cc_final: 0.6719 (tp30) REVERT: A 403 LYS cc_start: 0.7307 (OUTLIER) cc_final: 0.7000 (ttpp) REVERT: A 508 SER cc_start: 0.7183 (p) cc_final: 0.6912 (t) REVERT: A 541 ASP cc_start: 0.7474 (OUTLIER) cc_final: 0.7229 (t0) REVERT: A 582 THR cc_start: 0.6349 (OUTLIER) cc_final: 0.6061 (p) REVERT: A 624 THR cc_start: 0.8085 (OUTLIER) cc_final: 0.7880 (m) REVERT: A 689 CYS cc_start: 0.6206 (t) cc_final: 0.5960 (m) REVERT: B 84 MET cc_start: 0.6322 (mtt) cc_final: 0.5934 (mtm) REVERT: B 210 MET cc_start: 0.5651 (mmt) cc_final: 0.5259 (mmm) REVERT: B 273 GLU cc_start: 0.6393 (tt0) cc_final: 0.6116 (mt-10) REVERT: B 283 PHE cc_start: 0.5370 (m-80) cc_final: 0.5156 (m-80) REVERT: B 430 LYS cc_start: 0.6320 (mtpt) cc_final: 0.5915 (mtmm) REVERT: D 91 TYR cc_start: 0.7050 (m-80) cc_final: 0.6597 (m-80) outliers start: 30 outliers final: 17 residues processed: 131 average time/residue: 1.0410 time to fit residues: 149.6053 Evaluate side-chains 132 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 109 time to evaluate : 1.166 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 231 MET Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 259 MET Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 ASN Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 75 optimal weight: 5.9990 chunk 59 optimal weight: 6.9990 chunk 86 optimal weight: 0.9990 chunk 130 optimal weight: 6.9990 chunk 120 optimal weight: 4.9990 chunk 103 optimal weight: 1.9990 chunk 10 optimal weight: 3.9990 chunk 80 optimal weight: 2.9990 chunk 63 optimal weight: 5.9990 chunk 82 optimal weight: 0.9990 chunk 110 optimal weight: 3.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 392 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5733 moved from start: 0.4449 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 11284 Z= 0.286 Angle : 0.635 13.009 15380 Z= 0.306 Chirality : 0.046 0.641 1844 Planarity : 0.004 0.059 1850 Dihedral : 8.501 73.101 2172 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.55 % Favored : 96.38 % Rotamer: Outliers : 2.97 % Allowed : 17.89 % Favored : 79.14 % 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: 0.50 (0.24), residues: 1325 helix: 1.71 (0.20), residues: 739 sheet: -0.54 (0.45), residues: 134 loop : -1.79 (0.28), residues: 452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 257 HIS 0.010 0.002 HIS C 197 PHE 0.034 0.002 PHE A 302 TYR 0.017 0.002 TYR C 218 ARG 0.009 0.001 ARG D 59 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2650 Ramachandran restraints generated. 1325 Oldfield, 0 Emsley, 1325 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 108 time to evaluate : 1.179 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.6479 (mmmm) cc_final: 0.6028 (mmtm) REVERT: A 77 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7210 (mm-30) REVERT: A 155 GLU cc_start: 0.6980 (mp0) cc_final: 0.6551 (mp0) REVERT: A 231 MET cc_start: 0.5048 (OUTLIER) cc_final: 0.4816 (mmm) REVERT: A 266 THR cc_start: 0.7795 (m) cc_final: 0.7549 (p) REVERT: A 351 LYS cc_start: 0.7201 (mmtp) cc_final: 0.6565 (mppt) REVERT: A 374 LEU cc_start: 0.6167 (OUTLIER) cc_final: 0.5781 (mt) REVERT: A 395 GLU cc_start: 0.6804 (mm-30) cc_final: 0.6568 (tp30) REVERT: A 403 LYS cc_start: 0.7300 (OUTLIER) cc_final: 0.6988 (ttpp) REVERT: A 541 ASP cc_start: 0.7516 (OUTLIER) cc_final: 0.7223 (t0) REVERT: A 582 THR cc_start: 0.6324 (OUTLIER) cc_final: 0.6016 (p) REVERT: A 603 SER cc_start: 0.7047 (p) cc_final: 0.6809 (t) REVERT: A 624 THR cc_start: 0.8111 (OUTLIER) cc_final: 0.7906 (m) REVERT: A 655 ASP cc_start: 0.6022 (t0) cc_final: 0.5222 (t70) REVERT: A 689 CYS cc_start: 0.6340 (t) cc_final: 0.6087 (m) REVERT: B 84 MET cc_start: 0.6320 (mtt) cc_final: 0.5977 (mtm) REVERT: B 210 MET cc_start: 0.5877 (mmt) cc_final: 0.5521 (mmm) REVERT: B 273 GLU cc_start: 0.6382 (tt0) cc_final: 0.6117 (mt-10) REVERT: B 430 LYS cc_start: 0.6429 (mtpt) cc_final: 0.6005 (mtmm) REVERT: D 91 TYR cc_start: 0.7164 (m-80) cc_final: 0.6779 (m-80) outliers start: 34 outliers final: 21 residues processed: 133 average time/residue: 1.0018 time to fit residues: 146.5206 Evaluate side-chains 132 residues out of total 1147 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 105 time to evaluate : 1.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 50 VAL Chi-restraints excluded: chain A residue 81 ASP Chi-restraints excluded: chain A residue 115 THR Chi-restraints excluded: chain A residue 231 MET Chi-restraints excluded: chain A residue 238 SER Chi-restraints excluded: chain A residue 258 SER Chi-restraints excluded: chain A residue 259 MET Chi-restraints excluded: chain A residue 284 SER Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 378 MET Chi-restraints excluded: chain A residue 393 GLN Chi-restraints excluded: chain A residue 403 LYS Chi-restraints excluded: chain A residue 536 SER Chi-restraints excluded: chain A residue 541 ASP Chi-restraints excluded: chain A residue 561 THR Chi-restraints excluded: chain A residue 573 ASN Chi-restraints excluded: chain A residue 582 THR Chi-restraints excluded: chain A residue 601 GLU Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 169 SER Chi-restraints excluded: chain B residue 422 LEU Chi-restraints excluded: chain C residue 137 ILE Chi-restraints excluded: chain C residue 192 LEU Chi-restraints excluded: chain C residue 200 THR Chi-restraints excluded: chain C residue 231 THR Chi-restraints excluded: chain D residue 96 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 131 random chunks: chunk 31 optimal weight: 0.9980 chunk 95 optimal weight: 2.9990 chunk 15 optimal weight: 0.8980 chunk 28 optimal weight: 0.9980 chunk 104 optimal weight: 7.9990 chunk 43 optimal weight: 0.6980 chunk 106 optimal weight: 4.9990 chunk 13 optimal weight: 4.9990 chunk 19 optimal weight: 3.9990 chunk 91 optimal weight: 7.9990 chunk 5 optimal weight: 3.9990 overall best weight: 1.3182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 150 ASN A 392 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.148188 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3316 r_free = 0.3316 target = 0.112689 restraints weight = 13157.642| |-----------------------------------------------------------------------------| r_work (start): 0.3307 rms_B_bonded: 2.34 r_work: 0.3172 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.3035 rms_B_bonded: 4.71 restraints_weight: 0.2500 r_work (final): 0.3035 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7877 moved from start: 0.4495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 11284 Z= 0.199 Angle : 0.594 12.861 15380 Z= 0.284 Chirality : 0.045 0.637 1844 Planarity : 0.004 0.053 1850 Dihedral : 8.346 73.076 2172 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.09 % Favored : 96.83 % Rotamer: Outliers : 2.71 % Allowed : 18.06 % Favored : 79.23 % 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: 0.71 (0.24), residues: 1325 helix: 1.90 (0.20), residues: 732 sheet: -0.43 (0.46), residues: 129 loop : -1.68 (0.28), residues: 464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 36 HIS 0.006 0.001 HIS C 197 PHE 0.031 0.001 PHE A 302 TYR 0.012 0.001 TYR A 337 ARG 0.009 0.001 ARG D 59 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3567.32 seconds wall clock time: 63 minutes 24.28 seconds (3804.28 seconds total)