Starting phenix.real_space_refine on Fri Aug 7 07:55:32 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9n69_49053/08_2026/9n69_49053.cif Found real_map, /net/cci-nas-00/data/ceres_data/9n69_49053/08_2026/9n69_49053.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.13 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9n69_49053/08_2026/9n69_49053.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9n69_49053/08_2026/9n69_49053.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9n69_49053/08_2026/9n69_49053.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9n69_49053/08_2026/9n69_49053.map" } resolution = 3.13 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs 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= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 1 6.06 5 P 123 5.49 5 S 34 5.16 5 C 12685 2.51 5 N 3551 2.21 5 O 4019 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 10 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 20413 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 3899 Number of conformers: 1 Conformer: "" Number of residues, atoms: 525, 3899 Classifications: {'peptide': 525} Incomplete info: {'truncation_to_alanine': 110} Link IDs: {'PTRANS': 12, 'TRANS': 512} Chain breaks: 2 Unresolved non-hydrogen bonds: 350 Unresolved non-hydrogen angles: 439 Unresolved non-hydrogen dihedrals: 270 Unresolved non-hydrogen chiralities: 31 Planarities with less than four sites: {'ASN:plan1': 7, 'GLU:plan': 20, 'ASP:plan': 14, 'ARG:plan': 2, 'GLN:plan1': 6, 'PHE:plan': 2, 'TYR:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 201 Chain: "B" Number of atoms: 3741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 512, 3741 Classifications: {'peptide': 512} Incomplete info: {'truncation_to_alanine': 118} Link IDs: {'PTRANS': 12, 'TRANS': 499} Chain breaks: 2 Unresolved non-hydrogen bonds: 417 Unresolved non-hydrogen angles: 523 Unresolved non-hydrogen dihedrals: 340 Unresolved non-hydrogen chiralities: 29 Planarities with less than four sites: {'ASN:plan1': 7, 'GLU:plan': 23, 'HIS:plan': 3, 'ASP:plan': 12, 'TYR:plan': 4, 'GLN:plan1': 6, 'ARG:plan': 2, 'TRP:plan': 1, 'PHE:plan': 2} Unresolved non-hydrogen planarities: 247 Chain: "C" Number of atoms: 3326 Number of conformers: 1 Conformer: "" Number of residues, atoms: 448, 3326 Classifications: {'peptide': 448} Incomplete info: {'truncation_to_alanine': 89} Link IDs: {'PTRANS': 10, 'TRANS': 437} Chain breaks: 2 Unresolved non-hydrogen bonds: 297 Unresolved non-hydrogen angles: 372 Unresolved non-hydrogen dihedrals: 238 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'TRP:plan': 1, 'GLU:plan': 12, 'ASN:plan1': 6, 'ASP:plan': 13, 'GLN:plan1': 6, 'ARG:plan': 1, 'PHE:plan': 2, 'TYR:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 167 Chain: "D" Number of atoms: 2943 Number of conformers: 1 Conformer: "" Number of residues, atoms: 427, 2943 Classifications: {'peptide': 427} Incomplete info: {'truncation_to_alanine': 154} Link IDs: {'PTRANS': 9, 'TRANS': 417} Chain breaks: 2 Unresolved non-hydrogen bonds: 518 Unresolved non-hydrogen angles: 657 Unresolved non-hydrogen dihedrals: 407 Unresolved non-hydrogen chiralities: 47 Planarities with less than four sites: {'ASN:plan1': 9, 'GLU:plan': 27, 'TYR:plan': 6, 'ASP:plan': 19, 'PHE:plan': 3, 'HIS:plan': 2, 'GLN:plan1': 6, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 301 Chain: "E" Number of atoms: 2398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 308, 2398 Classifications: {'peptide': 308} Incomplete info: {'truncation_to_alanine': 32} Link IDs: {'PTRANS': 12, 'TRANS': 295} Unresolved non-hydrogen bonds: 113 Unresolved non-hydrogen angles: 132 Unresolved non-hydrogen dihedrals: 94 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 2, 'GLU:plan': 8, 'ASP:plan': 5, 'ASN:plan1': 2} Unresolved non-hydrogen planarities: 67 Chain: "F" Number of atoms: 1644 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1644 Classifications: {'peptide': 225} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 63} Link IDs: {'PTRANS': 6, 'TRANS': 218} Chain breaks: 1 Unresolved non-hydrogen bonds: 228 Unresolved non-hydrogen angles: 272 Unresolved non-hydrogen dihedrals: 188 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 5, 'PHE:plan': 1, 'ASP:plan': 10, 'ARG:plan': 6, 'GLU:plan': 13, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 142 Chain: "H" Number of atoms: 1496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 1496 Classifications: {'DNA': 73} Link IDs: {'rna3p': 72} Chain breaks: 1 Chain: "I" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 872 Classifications: {'RNA': 41} Modifications used: {'rna2p_pur': 8, 'rna2p_pyr': 8, 'rna3p_pur': 12, 'rna3p_pyr': 13} Link IDs: {'rna2p': 16, 'rna3p': 24} Chain: "B" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'ATP': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 16613 SG CYS F 47 55.139 108.183 32.437 1.00 99.07 S ATOM 16636 SG CYS F 50 55.117 108.553 36.241 1.00 93.97 S ATOM 16940 SG CYS F 92 55.063 105.097 34.717 1.00102.75 S ATOM 16986 SG CYS F 98 52.022 107.327 34.501 1.00 90.39 S Time building chain proxies: 3.73, per 1000 atoms: 0.18 Number of scatterers: 20413 At special positions: 0 Unit cell: (142.258, 157.661, 173.065, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 1 29.99 S 34 16.00 P 123 15.00 O 4019 8.00 N 3551 7.00 C 12685 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=0, symmetry=0 Time building additional restraints: 2.72 Conformation dependent library (CDL) restraints added in 735.2 milliseconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN F 301 " pdb="ZN ZN F 301 " - pdb=" SG CYS F 98 " pdb="ZN ZN F 301 " - pdb=" SG CYS F 50 " pdb="ZN ZN F 301 " - pdb=" SG CYS F 92 " pdb="ZN ZN F 301 " - pdb=" SG CYS F 47 " Number of angles added : 6 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4674 Finding SS restraints... Secondary structure from input PDB file: 110 helices and 17 sheets defined 54.9% alpha, 15.0% beta 18 base pairs and 68 stacking pairs defined. Time for finding SS restraints: 2.14 Creating SS restraints... Processing helix chain 'A' and resid 6 through 21 removed outlier: 3.828A pdb=" N SER A 19 " --> pdb=" O LEU A 15 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N HIS A 20 " --> pdb=" O GLU A 16 " (cutoff:3.500A) Processing helix chain 'A' and resid 23 through 29 removed outlier: 3.802A pdb=" N LEU A 27 " --> pdb=" O ASN A 23 " (cutoff:3.500A) Processing helix chain 'A' and resid 30 through 42 removed outlier: 4.217A pdb=" N GLU A 42 " --> pdb=" O SER A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 80 through 100 removed outlier: 3.750A pdb=" N LEU A 84 " --> pdb=" O LYS A 80 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N TRP A 93 " --> pdb=" O ILE A 89 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N LEU A 94 " --> pdb=" O VAL A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 113 removed outlier: 3.563A pdb=" N GLU A 112 " --> pdb=" O LYS A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 171 removed outlier: 3.651A pdb=" N ILE A 163 " --> pdb=" O LYS A 159 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N TYR A 164 " --> pdb=" O LEU A 160 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N TYR A 170 " --> pdb=" O LEU A 166 " (cutoff:3.500A) Processing helix chain 'A' and resid 185 through 190 removed outlier: 3.566A pdb=" N ILE A 189 " --> pdb=" O ALA A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 210 through 214 removed outlier: 3.697A pdb=" N GLU A 214 " --> pdb=" O VAL A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 219 through 242 removed outlier: 4.148A pdb=" N THR A 223 " --> pdb=" O ARG A 219 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLN A 238 " --> pdb=" O ASN A 234 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N GLU A 239 " --> pdb=" O ARG A 235 " (cutoff:3.500A) Processing helix chain 'A' and resid 245 through 267 Processing helix chain 'A' and resid 273 through 298 Processing helix chain 'A' and resid 302 through 318 removed outlier: 4.080A pdb=" N PHE A 317 " --> pdb=" O THR A 313 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU A 318 " --> pdb=" O ILE A 314 " (cutoff:3.500A) Processing helix chain 'A' and resid 347 through 349 No H-bonds generated for 'chain 'A' and resid 347 through 349' Processing helix chain 'A' and resid 350 through 371 Processing helix chain 'A' and resid 376 through 380 removed outlier: 3.872A pdb=" N GLY A 380 " --> pdb=" O PRO A 377 " (cutoff:3.500A) Processing helix chain 'A' and resid 394 through 409 removed outlier: 3.511A pdb=" N GLN A 399 " --> pdb=" O PRO A 395 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N THR A 400 " --> pdb=" O GLN A 396 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N ILE A 402 " --> pdb=" O GLN A 398 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N GLU A 403 " --> pdb=" O GLN A 399 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N PHE A 409 " --> pdb=" O LEU A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 420 through 425 Processing helix chain 'A' and resid 426 through 427 No H-bonds generated for 'chain 'A' and resid 426 through 427' Processing helix chain 'A' and resid 428 through 430 No H-bonds generated for 'chain 'A' and resid 428 through 430' Processing helix chain 'A' and resid 459 through 468 removed outlier: 3.541A pdb=" N MET A 468 " --> pdb=" O LEU A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 476 through 492 removed outlier: 3.580A pdb=" N GLY A 480 " --> pdb=" O THR A 476 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N TRP A 481 " --> pdb=" O LYS A 477 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU A 488 " --> pdb=" O GLU A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 496 through 511 removed outlier: 3.513A pdb=" N LYS A 505 " --> pdb=" O LEU A 501 " (cutoff:3.500A) Processing helix chain 'A' and resid 514 through 537 removed outlier: 3.508A pdb=" N CYS A 520 " --> pdb=" O LEU A 516 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU A 527 " --> pdb=" O LEU A 523 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASN A 531 " --> pdb=" O LEU A 527 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LYS A 532 " --> pdb=" O GLU A 528 " (cutoff:3.500A) Processing helix chain 'B' and resid 6 through 21 removed outlier: 3.619A pdb=" N ASP B 13 " --> pdb=" O THR B 9 " (cutoff:3.500A) Processing helix chain 'B' and resid 23 through 29 removed outlier: 3.904A pdb=" N LEU B 27 " --> pdb=" O ASN B 23 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N GLU B 29 " --> pdb=" O ASP B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 42 removed outlier: 3.771A pdb=" N GLU B 42 " --> pdb=" O SER B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 100 removed outlier: 3.620A pdb=" N LEU B 84 " --> pdb=" O LYS B 80 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N TRP B 93 " --> pdb=" O ILE B 89 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LEU B 94 " --> pdb=" O VAL B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 109 through 113 Processing helix chain 'B' and resid 154 through 171 removed outlier: 3.572A pdb=" N LYS B 159 " --> pdb=" O LEU B 155 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N LEU B 160 " --> pdb=" O GLY B 156 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TYR B 170 " --> pdb=" O LEU B 166 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 240 removed outlier: 3.515A pdb=" N LYS B 240 " --> pdb=" O ALA B 236 " (cutoff:3.500A) Processing helix chain 'B' and resid 242 through 263 removed outlier: 3.849A pdb=" N SER B 253 " --> pdb=" O ASN B 249 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N GLN B 256 " --> pdb=" O PHE B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 295 removed outlier: 3.524A pdb=" N GLY B 278 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N LEU B 279 " --> pdb=" O VAL B 275 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLU B 280 " --> pdb=" O ILE B 276 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N LEU B 281 " --> pdb=" O LYS B 277 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LYS B 291 " --> pdb=" O LEU B 287 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N SER B 292 " --> pdb=" O ASN B 288 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU B 293 " --> pdb=" O TYR B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 302 through 318 removed outlier: 3.516A pdb=" N TYR B 307 " --> pdb=" O ALA B 303 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ASP B 308 " --> pdb=" O VAL B 304 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER B 309 " --> pdb=" O SER B 305 " (cutoff:3.500A) Processing helix chain 'B' and resid 347 through 349 No H-bonds generated for 'chain 'B' and resid 347 through 349' Processing helix chain 'B' and resid 350 through 371 removed outlier: 3.517A pdb=" N LEU B 369 " --> pdb=" O ARG B 365 " (cutoff:3.500A) Processing helix chain 'B' and resid 376 through 380 removed outlier: 3.708A pdb=" N GLY B 380 " --> pdb=" O PRO B 377 " (cutoff:3.500A) Processing helix chain 'B' and resid 394 through 399 removed outlier: 3.611A pdb=" N GLN B 399 " --> pdb=" O PRO B 395 " (cutoff:3.500A) Processing helix chain 'B' and resid 400 through 409 removed outlier: 3.642A pdb=" N PHE B 409 " --> pdb=" O LEU B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 420 through 425 removed outlier: 3.872A pdb=" N LEU B 424 " --> pdb=" O SER B 420 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER B 425 " --> pdb=" O PRO B 421 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 420 through 425' Processing helix chain 'B' and resid 426 through 427 No H-bonds generated for 'chain 'B' and resid 426 through 427' Processing helix chain 'B' and resid 428 through 430 No H-bonds generated for 'chain 'B' and resid 428 through 430' Processing helix chain 'B' and resid 459 through 469 Processing helix chain 'B' and resid 476 through 491 removed outlier: 3.553A pdb=" N GLY B 480 " --> pdb=" O THR B 476 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N TRP B 481 " --> pdb=" O LYS B 477 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N LEU B 482 " --> pdb=" O GLU B 478 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N GLU B 483 " --> pdb=" O ASN B 479 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLU B 484 " --> pdb=" O GLY B 480 " (cutoff:3.500A) Processing helix chain 'B' and resid 496 through 511 removed outlier: 3.695A pdb=" N GLU B 504 " --> pdb=" O LEU B 500 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N LYS B 505 " --> pdb=" O LEU B 501 " (cutoff:3.500A) Processing helix chain 'B' and resid 514 through 536 removed outlier: 3.510A pdb=" N CYS B 520 " --> pdb=" O LEU B 516 " (cutoff:3.500A) Processing helix chain 'C' and resid 6 through 19 Processing helix chain 'C' and resid 23 through 29 removed outlier: 3.509A pdb=" N LEU C 27 " --> pdb=" O ASN C 23 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU C 29 " --> pdb=" O ASP C 25 " (cutoff:3.500A) Processing helix chain 'C' and resid 30 through 43 removed outlier: 3.558A pdb=" N GLN C 34 " --> pdb=" O SER C 30 " (cutoff:3.500A) Processing helix chain 'C' and resid 79 through 100 removed outlier: 3.568A pdb=" N ILE C 83 " --> pdb=" O GLY C 79 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LEU C 84 " --> pdb=" O LYS C 80 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TRP C 93 " --> pdb=" O ILE C 89 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LEU C 94 " --> pdb=" O VAL C 90 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ILE C 98 " --> pdb=" O LEU C 94 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLU C 99 " --> pdb=" O ARG C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 113 removed outlier: 3.945A pdb=" N VAL C 113 " --> pdb=" O SER C 110 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 171 removed outlier: 3.549A pdb=" N ILE C 163 " --> pdb=" O LYS C 159 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N TYR C 164 " --> pdb=" O LEU C 160 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N TYR C 170 " --> pdb=" O LEU C 166 " (cutoff:3.500A) Processing helix chain 'C' and resid 183 through 188 removed outlier: 3.592A pdb=" N ARG C 186 " --> pdb=" O SER C 183 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N SER C 187 " --> pdb=" O ILE C 184 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N TYR C 188 " --> pdb=" O ALA C 185 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 183 through 188' Processing helix chain 'C' and resid 207 through 213 removed outlier: 3.772A pdb=" N VAL C 211 " --> pdb=" O LYS C 208 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP C 213 " --> pdb=" O ASP C 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 219 through 241 removed outlier: 4.052A pdb=" N THR C 223 " --> pdb=" O ARG C 219 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N PHE C 226 " --> pdb=" O PHE C 222 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU C 241 " --> pdb=" O SER C 237 " (cutoff:3.500A) Processing helix chain 'C' and resid 242 through 265 removed outlier: 3.675A pdb=" N THR C 246 " --> pdb=" O SER C 242 " (cutoff:3.500A) Processing helix chain 'C' and resid 275 through 294 Processing helix chain 'C' and resid 303 through 318 removed outlier: 4.007A pdb=" N PHE C 317 " --> pdb=" O THR C 313 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N LEU C 318 " --> pdb=" O ILE C 314 " (cutoff:3.500A) Processing helix chain 'C' and resid 347 through 349 No H-bonds generated for 'chain 'C' and resid 347 through 349' Processing helix chain 'C' and resid 350 through 371 removed outlier: 3.538A pdb=" N ILE C 356 " --> pdb=" O GLY C 352 " (cutoff:3.500A) Processing helix chain 'C' and resid 376 through 380 Processing helix chain 'C' and resid 394 through 399 removed outlier: 3.527A pdb=" N GLN C 399 " --> pdb=" O PRO C 395 " (cutoff:3.500A) Processing helix chain 'C' and resid 400 through 409 Processing helix chain 'C' and resid 422 through 427 removed outlier: 3.871A pdb=" N VAL C 427 " --> pdb=" O LEU C 424 " (cutoff:3.500A) Processing helix chain 'C' and resid 428 through 430 No H-bonds generated for 'chain 'C' and resid 428 through 430' Processing helix chain 'D' and resid 7 through 21 Processing helix chain 'D' and resid 23 through 30 Processing helix chain 'D' and resid 30 through 43 removed outlier: 3.515A pdb=" N GLN D 34 " --> pdb=" O SER D 30 " (cutoff:3.500A) Processing helix chain 'D' and resid 79 through 100 removed outlier: 3.573A pdb=" N LEU D 84 " --> pdb=" O LYS D 80 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N TRP D 93 " --> pdb=" O ILE D 89 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LEU D 94 " --> pdb=" O VAL D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 113 removed outlier: 3.639A pdb=" N VAL D 113 " --> pdb=" O SER D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 154 through 171 removed outlier: 3.542A pdb=" N LEU D 160 " --> pdb=" O GLY D 156 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE D 163 " --> pdb=" O LYS D 159 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N TYR D 164 " --> pdb=" O LEU D 160 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR D 170 " --> pdb=" O LEU D 166 " (cutoff:3.500A) Processing helix chain 'D' and resid 183 through 188 Processing helix chain 'D' and resid 207 through 213 removed outlier: 3.731A pdb=" N VAL D 211 " --> pdb=" O SER D 207 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N TYR D 212 " --> pdb=" O LYS D 208 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 242 removed outlier: 3.724A pdb=" N PHE D 226 " --> pdb=" O PHE D 222 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLN D 227 " --> pdb=" O THR D 223 " (cutoff:3.500A) Processing helix chain 'D' and resid 246 through 264 Processing helix chain 'D' and resid 276 through 296 Processing helix chain 'D' and resid 302 through 318 removed outlier: 3.965A pdb=" N PHE D 317 " --> pdb=" O THR D 313 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU D 318 " --> pdb=" O ILE D 314 " (cutoff:3.500A) Processing helix chain 'D' and resid 347 through 349 No H-bonds generated for 'chain 'D' and resid 347 through 349' Processing helix chain 'D' and resid 350 through 371 removed outlier: 3.620A pdb=" N ILE D 356 " --> pdb=" O GLY D 352 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ARG D 366 " --> pdb=" O ASP D 362 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU D 367 " --> pdb=" O LEU D 363 " (cutoff:3.500A) Processing helix chain 'D' and resid 394 through 399 Processing helix chain 'D' and resid 400 through 409 Processing helix chain 'D' and resid 420 through 425 removed outlier: 3.618A pdb=" N LEU D 424 " --> pdb=" O SER D 420 " (cutoff:3.500A) Processing helix chain 'D' and resid 426 through 427 No H-bonds generated for 'chain 'D' and resid 426 through 427' Processing helix chain 'D' and resid 428 through 430 No H-bonds generated for 'chain 'D' and resid 428 through 430' Processing helix chain 'E' and resid 3 through 12 Processing helix chain 'E' and resid 14 through 25 removed outlier: 3.551A pdb=" N ASN E 23 " --> pdb=" O GLN E 19 " (cutoff:3.500A) Processing helix chain 'E' and resid 48 through 63 removed outlier: 3.539A pdb=" N ASN E 53 " --> pdb=" O LYS E 49 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N VAL E 54 " --> pdb=" O GLU E 50 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE E 57 " --> pdb=" O ASN E 53 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE E 58 " --> pdb=" O VAL E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 64 through 66 No H-bonds generated for 'chain 'E' and resid 64 through 66' Processing helix chain 'E' and resid 80 through 86 Processing helix chain 'E' and resid 102 through 106 removed outlier: 3.563A pdb=" N LYS E 105 " --> pdb=" O PHE E 102 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE E 106 " --> pdb=" O PHE E 103 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 102 through 106' Processing helix chain 'E' and resid 107 through 118 removed outlier: 3.661A pdb=" N ASN E 117 " --> pdb=" O SER E 113 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR E 118 " --> pdb=" O LYS E 114 " (cutoff:3.500A) Processing helix chain 'E' and resid 123 through 132 Processing helix chain 'E' and resid 154 through 163 removed outlier: 3.659A pdb=" N ILE E 158 " --> pdb=" O SER E 154 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ASN E 160 " --> pdb=" O PRO E 156 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N PHE E 161 " --> pdb=" O PHE E 157 " (cutoff:3.500A) Processing helix chain 'E' and resid 163 through 176 removed outlier: 3.537A pdb=" N ASP E 172 " --> pdb=" O LYS E 168 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N TRP E 173 " --> pdb=" O SER E 169 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ASN E 176 " --> pdb=" O ASP E 172 " (cutoff:3.500A) Processing helix chain 'E' and resid 200 through 213 removed outlier: 3.525A pdb=" N VAL E 204 " --> pdb=" O ARG E 200 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N LYS E 206 " --> pdb=" O PRO E 202 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER E 210 " --> pdb=" O LYS E 206 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LEU E 211 " --> pdb=" O LYS E 207 " (cutoff:3.500A) Processing helix chain 'E' and resid 248 through 264 removed outlier: 3.501A pdb=" N ALA E 257 " --> pdb=" O ARG E 253 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LYS E 258 " --> pdb=" O MET E 254 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU E 264 " --> pdb=" O HIS E 260 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 287 removed outlier: 3.630A pdb=" N ASN E 273 " --> pdb=" O SER E 269 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLY E 277 " --> pdb=" O ASN E 273 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N MET E 278 " --> pdb=" O LYS E 274 " (cutoff:3.500A) Processing helix chain 'E' and resid 288 through 298 removed outlier: 3.764A pdb=" N LYS E 296 " --> pdb=" O ARG E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 308 removed outlier: 3.688A pdb=" N ILE E 302 " --> pdb=" O GLY E 298 " (cutoff:3.500A) Processing helix chain 'F' and resid 12 through 17 removed outlier: 3.780A pdb=" N LYS F 16 " --> pdb=" O SER F 12 " (cutoff:3.500A) Processing helix chain 'F' and resid 23 through 27 Processing helix chain 'F' and resid 28 through 44 removed outlier: 3.622A pdb=" N GLU F 38 " --> pdb=" O GLU F 34 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LYS F 41 " --> pdb=" O GLU F 37 " (cutoff:3.500A) Processing helix chain 'F' and resid 78 through 82 Processing helix chain 'F' and resid 84 through 86 No H-bonds generated for 'chain 'F' and resid 84 through 86' Processing helix chain 'F' and resid 98 through 103 removed outlier: 3.993A pdb=" N ASP F 103 " --> pdb=" O GLY F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 119 through 122 Processing helix chain 'F' and resid 139 through 154 removed outlier: 3.792A pdb=" N LEU F 150 " --> pdb=" O ALA F 146 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ARG F 151 " --> pdb=" O GLU F 147 " (cutoff:3.500A) Processing helix chain 'F' and resid 160 through 173 removed outlier: 3.818A pdb=" N GLU F 165 " --> pdb=" O GLY F 161 " (cutoff:3.500A) Processing helix chain 'F' and resid 173 through 191 removed outlier: 3.504A pdb=" N ILE F 177 " --> pdb=" O SER F 173 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLN F 186 " --> pdb=" O GLY F 182 " (cutoff:3.500A) Processing helix chain 'F' and resid 193 through 210 removed outlier: 3.688A pdb=" N PHE F 205 " --> pdb=" O VAL F 201 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LYS F 210 " --> pdb=" O LYS F 206 " (cutoff:3.500A) Processing helix chain 'F' and resid 214 through 225 removed outlier: 3.501A pdb=" N ILE F 218 " --> pdb=" O PHE F 214 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 58 through 64 removed outlier: 6.718A pdb=" N GLU A 60 " --> pdb=" O HIS A 53 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N HIS A 53 " --> pdb=" O GLU A 60 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLN A 62 " --> pdb=" O GLY A 51 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N GLY A 51 " --> pdb=" O GLN A 62 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N SER A 64 " --> pdb=" O LYS A 49 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N LYS A 49 " --> pdb=" O SER A 64 " (cutoff:3.500A) removed outlier: 5.400A pdb=" N LEU A 47 " --> pdb=" O LYS A 129 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N LYS A 129 " --> pdb=" O LEU A 47 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LYS A 49 " --> pdb=" O ASN A 127 " (cutoff:3.500A) removed outlier: 6.156A pdb=" N PHE A 55 " --> pdb=" O TYR A 121 " (cutoff:3.500A) removed outlier: 11.142A pdb=" N TYR A 121 " --> pdb=" O PHE A 55 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 178 through 182 removed outlier: 6.192A pdb=" N LEU A 178 " --> pdb=" O ILE A 383 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N LEU A 385 " --> pdb=" O LEU A 178 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ALA A 180 " --> pdb=" O LEU A 385 " (cutoff:3.500A) removed outlier: 8.537A pdb=" N ASP A 387 " --> pdb=" O ALA A 180 " (cutoff:3.500A) removed outlier: 6.994A pdb=" N TYR A 182 " --> pdb=" O ASP A 387 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR A 417 " --> pdb=" O ILE A 386 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N THR A 70 " --> pdb=" O ILE A 416 " (cutoff:3.500A) removed outlier: 8.057A pdb=" N ARG A 433 " --> pdb=" O LEU A 69 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N VAL A 71 " --> pdb=" O ARG A 433 " (cutoff:3.500A) removed outlier: 7.461A pdb=" N LEU A 435 " --> pdb=" O VAL A 71 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N VAL A 73 " --> pdb=" O LEU A 435 " (cutoff:3.500A) removed outlier: 8.735A pdb=" N GLU A 437 " --> pdb=" O VAL A 73 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 321 through 329 removed outlier: 4.263A pdb=" N TRP A 323 " --> pdb=" O LYS A 338 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 58 through 64 removed outlier: 6.861A pdb=" N ARG B 59 " --> pdb=" O ASP B 54 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LEU B 47 " --> pdb=" O LYS B 129 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N LYS B 129 " --> pdb=" O LEU B 47 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LYS B 49 " --> pdb=" O ASN B 127 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N PHE B 55 " --> pdb=" O TYR B 121 " (cutoff:3.500A) removed outlier: 11.449A pdb=" N TYR B 121 " --> pdb=" O PHE B 55 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 216 through 217 removed outlier: 8.173A pdb=" N PHE B 217 " --> pdb=" O MET B 179 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N TYR B 181 " --> pdb=" O PHE B 217 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N THR B 70 " --> pdb=" O ILE B 416 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 324 through 328 removed outlier: 3.546A pdb=" N LYS B 325 " --> pdb=" O ILE B 336 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 58 through 64 removed outlier: 6.805A pdb=" N ARG C 59 " --> pdb=" O ASP C 54 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N LEU C 47 " --> pdb=" O LYS C 129 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N LYS C 129 " --> pdb=" O LEU C 47 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N LYS C 49 " --> pdb=" O ASN C 127 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N PHE C 55 " --> pdb=" O TYR C 121 " (cutoff:3.500A) removed outlier: 11.228A pdb=" N TYR C 121 " --> pdb=" O PHE C 55 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 178 through 182 removed outlier: 6.241A pdb=" N LEU C 178 " --> pdb=" O ILE C 383 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N LEU C 385 " --> pdb=" O LEU C 178 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N ALA C 180 " --> pdb=" O LEU C 385 " (cutoff:3.500A) removed outlier: 8.792A pdb=" N ASP C 387 " --> pdb=" O ALA C 180 " (cutoff:3.500A) removed outlier: 7.464A pdb=" N TYR C 182 " --> pdb=" O ASP C 387 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR C 417 " --> pdb=" O ILE C 386 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N THR C 70 " --> pdb=" O ILE C 416 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N THR C 418 " --> pdb=" O THR C 70 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N PHE C 72 " --> pdb=" O THR C 418 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N ARG C 433 " --> pdb=" O LEU C 69 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N VAL C 71 " --> pdb=" O ARG C 433 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N LEU C 435 " --> pdb=" O VAL C 71 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N VAL C 73 " --> pdb=" O LEU C 435 " (cutoff:3.500A) removed outlier: 8.941A pdb=" N GLU C 437 " --> pdb=" O VAL C 73 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE C 434 " --> pdb=" O SER C 449 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 336 through 339 removed outlier: 3.566A pdb=" N LEU C 344 " --> pdb=" O LEU C 337 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 58 through 64 removed outlier: 6.587A pdb=" N ARG D 59 " --> pdb=" O ASP D 54 " (cutoff:3.500A) removed outlier: 5.076A pdb=" N LEU D 47 " --> pdb=" O LYS D 129 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N LYS D 129 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LYS D 49 " --> pdb=" O ASN D 127 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N PHE D 55 " --> pdb=" O TYR D 121 " (cutoff:3.500A) removed outlier: 11.380A pdb=" N TYR D 121 " --> pdb=" O PHE D 55 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 178 through 182 removed outlier: 6.271A pdb=" N LEU D 178 " --> pdb=" O ILE D 383 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N LEU D 385 " --> pdb=" O LEU D 178 " (cutoff:3.500A) removed outlier: 6.965A pdb=" N ALA D 180 " --> pdb=" O LEU D 385 " (cutoff:3.500A) removed outlier: 8.741A pdb=" N ASP D 387 " --> pdb=" O ALA D 180 " (cutoff:3.500A) removed outlier: 7.433A pdb=" N TYR D 182 " --> pdb=" O ASP D 387 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR D 417 " --> pdb=" O ILE D 386 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N THR D 70 " --> pdb=" O ILE D 416 " (cutoff:3.500A) removed outlier: 7.959A pdb=" N THR D 418 " --> pdb=" O THR D 70 " (cutoff:3.500A) removed outlier: 5.812A pdb=" N PHE D 72 " --> pdb=" O THR D 418 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LEU D 435 " --> pdb=" O VAL D 73 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 321 through 329 removed outlier: 4.245A pdb=" N TRP D 323 " --> pdb=" O LYS D 338 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 29 through 35 Processing sheet with id=AB5, first strand: chain 'E' and resid 180 through 184 removed outlier: 3.501A pdb=" N SER E 182 " --> pdb=" O THR E 189 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ASP E 98 " --> pdb=" O LYS E 222 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N LYS E 222 " --> pdb=" O ASP E 98 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 233 through 234 Processing sheet with id=AB7, first strand: chain 'F' and resid 68 through 71 removed outlier: 3.507A pdb=" N SER F 91 " --> pdb=" O HIS F 68 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 124 through 126 977 hydrogen bonds defined for protein. 2802 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 41 hydrogen bonds 74 hydrogen bond angles 0 basepair planarities 18 basepair parallelities 68 stacking parallelities Total time for adding SS restraints: 3.61 Time building geometry restraints manager: 1.82 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 4857 1.33 - 1.45: 4598 1.45 - 1.57: 11294 1.57 - 1.69: 240 1.69 - 1.81: 53 Bond restraints: 21042 Sorted by residual: bond pdb=" C3' DC H 32 " pdb=" C2' DC H 32 " ideal model delta sigma weight residual 1.516 1.543 -0.027 8.00e-03 1.56e+04 1.18e+01 bond pdb=" C3' DG H 56 " pdb=" C2' DG H 56 " ideal model delta sigma weight residual 1.516 1.543 -0.027 8.00e-03 1.56e+04 1.12e+01 bond pdb=" C3' DA H 65 " pdb=" C2' DA H 65 " ideal model delta sigma weight residual 1.516 1.542 -0.026 8.00e-03 1.56e+04 1.02e+01 bond pdb=" N VAL B 205 " pdb=" CA VAL B 205 " ideal model delta sigma weight residual 1.459 1.499 -0.040 1.25e-02 6.40e+03 1.02e+01 bond pdb=" C3' DG H 9 " pdb=" C2' DG H 9 " ideal model delta sigma weight residual 1.516 1.541 -0.025 8.00e-03 1.56e+04 9.79e+00 ... (remaining 21037 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.31: 28181 1.31 - 2.62: 810 2.62 - 3.93: 142 3.93 - 5.24: 27 5.24 - 6.55: 5 Bond angle restraints: 29165 Sorted by residual: angle pdb=" O5' U I 148 " pdb=" C5' U I 148 " pdb=" C4' U I 148 " ideal model delta sigma weight residual 109.40 113.33 -3.93 8.00e-01 1.56e+00 2.42e+01 angle pdb=" N3 DT H 55 " pdb=" C4 DT H 55 " pdb=" O4 DT H 55 " ideal model delta sigma weight residual 119.90 122.42 -2.52 6.00e-01 2.78e+00 1.76e+01 angle pdb=" N3 DT H 77 " pdb=" C4 DT H 77 " pdb=" O4 DT H 77 " ideal model delta sigma weight residual 119.90 122.42 -2.52 6.00e-01 2.78e+00 1.76e+01 angle pdb=" N3 DT H 24 " pdb=" C4 DT H 24 " pdb=" O4 DT H 24 " ideal model delta sigma weight residual 119.90 122.41 -2.51 6.00e-01 2.78e+00 1.75e+01 angle pdb=" N3 DT H 30 " pdb=" C4 DT H 30 " pdb=" O4 DT H 30 " ideal model delta sigma weight residual 119.90 122.39 -2.49 6.00e-01 2.78e+00 1.73e+01 ... (remaining 29160 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.87: 11771 35.87 - 71.74: 608 71.74 - 107.61: 26 107.61 - 143.48: 2 143.48 - 179.35: 7 Dihedral angle restraints: 12414 sinusoidal: 5226 harmonic: 7188 Sorted by residual: dihedral pdb=" O4' U I 152 " pdb=" C1' U I 152 " pdb=" N1 U I 152 " pdb=" C2 U I 152 " ideal model delta sinusoidal sigma weight residual 232.00 60.10 171.90 1 1.70e+01 3.46e-03 6.61e+01 dihedral pdb=" O4' U I 147 " pdb=" C1' U I 147 " pdb=" N1 U I 147 " pdb=" C2 U I 147 " ideal model delta sinusoidal sigma weight residual -160.00 -49.58 -110.42 1 1.50e+01 4.44e-03 5.76e+01 dihedral pdb=" C4' DG H 21 " pdb=" C3' DG H 21 " pdb=" O3' DG H 21 " pdb=" P DA H 22 " ideal model delta sinusoidal sigma weight residual -140.00 39.35 -179.35 1 3.50e+01 8.16e-04 1.57e+01 ... (remaining 12411 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 2739 0.047 - 0.094: 524 0.094 - 0.141: 212 0.141 - 0.188: 6 0.188 - 0.235: 3 Chirality restraints: 3484 Sorted by residual: chirality pdb=" CB VAL B 205 " pdb=" CA VAL B 205 " pdb=" CG1 VAL B 205 " pdb=" CG2 VAL B 205 " both_signs ideal model delta sigma weight residual False -2.63 -2.39 -0.23 2.00e-01 2.50e+01 1.38e+00 chirality pdb=" C3' C I 125 " pdb=" C4' C I 125 " pdb=" O3' C I 125 " pdb=" C2' C I 125 " both_signs ideal model delta sigma weight residual False -2.48 -2.28 -0.20 2.00e-01 2.50e+01 9.80e-01 chirality pdb=" C3' C I 124 " pdb=" C4' C I 124 " pdb=" O3' C I 124 " pdb=" C2' C I 124 " both_signs ideal model delta sigma weight residual False -2.48 -2.29 -0.19 2.00e-01 2.50e+01 9.22e-01 ... (remaining 3481 not shown) Planarity restraints: 3284 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU E 270 " -0.009 2.00e-02 2.50e+03 1.88e-02 3.55e+00 pdb=" C GLU E 270 " 0.033 2.00e-02 2.50e+03 pdb=" O GLU E 270 " -0.012 2.00e-02 2.50e+03 pdb=" N GLU E 271 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS B 394 " -0.029 5.00e-02 4.00e+02 4.43e-02 3.14e+00 pdb=" N PRO B 395 " 0.077 5.00e-02 4.00e+02 pdb=" CA PRO B 395 " -0.023 5.00e-02 4.00e+02 pdb=" CD PRO B 395 " -0.025 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY F 10 " -0.029 5.00e-02 4.00e+02 4.33e-02 3.00e+00 pdb=" N PRO F 11 " 0.075 5.00e-02 4.00e+02 pdb=" CA PRO F 11 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO F 11 " -0.024 5.00e-02 4.00e+02 ... (remaining 3281 not shown) Histogram of nonbonded interaction distances: 2.50 - 2.98: 9628 2.98 - 3.46: 19433 3.46 - 3.94: 31041 3.94 - 4.42: 34130 4.42 - 4.90: 55115 Nonbonded interactions: 149347 Sorted by model distance: nonbonded pdb=" O ASP F 196 " pdb=" OG SER F 199 " model vdw 2.495 3.040 nonbonded pdb=" O ASP B 172 " pdb=" OD1 ASN B 173 " model vdw 2.512 3.040 nonbonded pdb=" O5' A I 162 " pdb=" O4' A I 162 " model vdw 2.519 2.432 nonbonded pdb=" O5' DT H 38 " pdb=" O4' DT H 38 " model vdw 2.521 2.432 nonbonded pdb=" O5' DG H 80 " pdb=" O4' DG H 80 " model vdw 2.525 2.432 ... (remaining 149342 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 5 through 14 or (resid 15 through 29 and (name N or name C \ A or name C or name O or name CB )) or resid 30 or (resid 31 through 35 and (nam \ e N or name CA or name C or name O or name CB )) or resid 36 through 37 or (resi \ d 38 and (name N or name CA or name C or name O or name CB )) or resid 39 throug \ h 41 or (resid 42 and (name N or name CA or name C or name O or name CB )) or re \ sid 43 through 98 or (resid 99 through 103 and (name N or name CA or name C or n \ ame O or name CB )) or resid 104 through 116 or (resid 117 through 118 and (name \ N or name CA or name C or name O or name CB )) or resid 119 through 131 or (res \ id 132 and (name N or name CA or name C or name O or name CB )) or resid 133 thr \ ough 142 or (resid 143 through 144 and (name N or name CA or name C or name O or \ name CB )) or (resid 145 through 151 and (name N or name CA or name C or name O \ or name CB )) or resid 152 or (resid 153 and (name N or name CA or name C or na \ me O or name CB )) or resid 154 or (resid 155 and (name N or name CA or name C o \ r name O or name CB )) or resid 156 through 168 or (resid 169 and (name N or nam \ e CA or name C or name O or name CB )) or resid 170 through 185 or (resid 186 an \ d (name N or name CA or name C or name O or name CB )) or resid 187 or (resid 20 \ 3 through 206 and (name N or name CA or name C or name O or name CB )) or resid \ 207 through 209 or (resid 210 and (name N or name CA or name C or name O or name \ CB )) or resid 211 through 213 or (resid 214 and (name N or name CA or name C o \ r name O or name CB )) or resid 215 through 267 or resid 273 through 342 or (res \ id 343 and (name N or name CA or name C or name O or name CB )) or resid 344 thr \ ough 419 or (resid 420 and (name N or name CA or name C or name O or name CB )) \ or resid 421 through 451 or (resid 452 and (name N or name CA or name C or name \ O or name CB )) or resid 453 through 531 or (resid 532 and (name N or name CA or \ name C or name O or name CB )) or resid 533 or (resid 534 through 536 and (name \ N or name CA or name C or name O or name CB )))) selection = (chain 'B' and (resid 5 through 7 or (resid 8 and (name N or name CA or name C o \ r name O or name CB )) or resid 9 through 101 or (resid 102 through 103 and (nam \ e N or name CA or name C or name O or name CB )) or resid 104 through 171 or (re \ sid 172 and (name N or name CA or name C or name O or name CB )) or resid 173 th \ rough 204 or (resid 205 through 206 and (name N or name CA or name C or name O o \ r name CB )) or resid 207 through 237 or (resid 238 through 277 and (name N or n \ ame CA or name C or name O or name CB )) or (resid 278 through 295 and (name N o \ r name CA or name C or name O or name CB )) or (resid 296 through 303 and (name \ N or name CA or name C or name O or name CB )) or resid 304 through 330 or (resi \ d 331 through 332 and (name N or name CA or name C or name O or name CB )) or re \ sid 333 through 437 or (resid 438 through 441 and (name N or name CA or name C o \ r name O or name CB )) or resid 442 through 474 or (resid 475 and (name N or nam \ e CA or name C or name O or name CB )) or resid 476 or (resid 477 and (name N or \ name CA or name C or name O or name CB )) or resid 478 through 482 or (resid 48 \ 3 through 484 and (name N or name CA or name C or name O or name CB )) or resid \ 485 through 486 or (resid 487 and (name N or name CA or name C or name O or name \ CB )) or resid 488 through 489 or (resid 490 through 493 and (name N or name CA \ or name C or name O or name CB )) or resid 494 or (resid 495 and (name N or nam \ e CA or name C or name O or name CB )) or resid 496 through 499 or (resid 500 th \ rough 501 and (name N or name CA or name C or name O or name CB )) or resid 502 \ through 527 or (resid 528 and (name N or name CA or name C or name O or name CB \ )) or resid 529 through 536)) } ncs_group { reference = (chain 'C' and ((resid 6 through 44 and (name N or name CA or name C or name O o \ r name CB )) or resid 45 through 53 or (resid 54 and (name N or name CA or name \ C or name O or name CB )) or resid 55 through 65 or (resid 66 through 68 and (na \ me N or name CA or name C or name O or name CB )) or resid 69 through 98 or (res \ id 99 and (name N or name CA or name C or name O or name CB )) or resid 100 or ( \ resid 101 and (name N or name CA or name C or name O or name CB )) or resid 102 \ through 108 or (resid 109 and (name N or name CA or name C or name O or name CB \ )) or resid 110 through 116 or (resid 117 through 118 and (name N or name CA or \ name C or name O or name CB )) or resid 119 or (resid 120 and (name N or name CA \ or name C or name O or name CB )) or resid 121 through 124 or (resid 125 throug \ h 126 and (name N or name CA or name C or name O or name CB )) or resid 127 thro \ ugh 130 or (resid 131 through 132 and (name N or name CA or name C or name O or \ name CB )) or resid 133 through 140 or (resid 141 through 142 and (name N or nam \ e CA or name C or name O or name CB )) or resid 143 through 146 or (resid 147 th \ rough 150 and (name N or name CA or name C or name O or name CB )) or resid 151 \ through 152 or (resid 153 and (name N or name CA or name C or name O or name CB \ )) or resid 154 or (resid 155 and (name N or name CA or name C or name O or name \ CB )) or resid 156 through 162 or (resid 163 and (name N or name CA or name C o \ r name O or name CB )) or resid 164 through 165 or (resid 166 through 172 and (n \ ame N or name CA or name C or name O or name CB )) or resid 173 through 192 or ( \ resid 205 and (name N or name CA or name C or name O or name CB )) or resid 206 \ through 207 or (resid 208 and (name N or name CA or name C or name O or name CB \ )) or resid 209 or (resid 210 through 211 and (name N or name CA or name C or na \ me O or name CB )) or resid 212 through 214 or (resid 215 through 216 and (name \ N or name CA or name C or name O or name CB )) or resid 217 through 234 or (resi \ d 235 through 264 and (name N or name CA or name C or name O or name CB )) or (r \ esid 275 through 304 and (name N or name CA or name C or name O or name CB )) or \ resid 305 through 319 or (resid 320 and (name N or name CA or name C or name O \ or name CB )) or resid 321 through 333 or (resid 334 and (name N or name CA or n \ ame C or name O or name CB )) or resid 335 through 344 or (resid 345 and (name N \ or name CA or name C or name O or name CB )) or resid 346 through 352 or (resid \ 353 and (name N or name CA or name C or name O or name CB )) or resid 354 throu \ gh 369 or (resid 370 and (name N or name CA or name C or name O or name CB )) or \ resid 371 through 374 or (resid 375 and (name N or name CA or name C or name O \ or name CB )) or resid 376 through 387 or (resid 388 and (name N or name CA or n \ ame C or name O or name CB )) or resid 389 through 402 or (resid 403 and (name N \ or name CA or name C or name O or name CB )) or resid 404 through 428 or (resid \ 429 and (name N or name CA or name C or name O or name CB )) or resid 430 throu \ gh 436 or (resid 437 through 441 and (name N or name CA or name C or name O or n \ ame CB )) or resid 442 through 601)) selection = (chain 'D' and (resid 6 through 192 or resid 205 through 217 or (resid 218 throu \ gh 219 and (name N or name CA or name C or name O or name CB )) or resid 220 or \ (resid 221 and (name N or name CA or name C or name O or name CB )) or resid 222 \ through 241 or (resid 242 through 277 and (name N or name CA or name C or name \ O or name CB )) or resid 278 through 346 or (resid 347 and (name N or name CA or \ name C or name O or name CB )) or resid 348 through 601)) } 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: 8.760 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: 0.030 Extract box with map and model: 0.350 Check model and map are aligned: 0.080 Set scattering table: 0.050 Process input model: 19.550 Find NCS groups from input model: 0.340 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.510 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8487 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 21046 Z= 0.242 Angle : 0.524 6.546 29171 Z= 0.385 Chirality : 0.043 0.235 3484 Planarity : 0.003 0.044 3284 Dihedral : 19.190 179.355 7740 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 2.98 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.69 % Favored : 96.27 % Rotamer: Outliers : 2.08 % Allowed : 13.19 % Favored : 84.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.92 (0.17), residues: 2415 helix: 1.39 (0.15), residues: 1105 sheet: 1.14 (0.27), residues: 384 loop : -0.52 (0.20), residues: 926 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 165 TYR 0.025 0.001 TYR F 77 PHE 0.015 0.001 PHE C 222 TRP 0.009 0.001 TRP D 206 HIS 0.003 0.001 HIS D 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00317 / 0.24 (21042) covalent geometry : angle 0.52375 / 0.39 (29165) hydrogen bonds : bond 0.29188 / 19.73 ( 1018) hydrogen bonds : angle 7.12349 / 5.31 ( 2876) metal coordination : bond 0.00300 / 0.15 ( 4) metal coordination : angle 1.26984 / 0.68 ( 6) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 86 time to evaluate : 0.462 Fit side-chains REVERT: A 34 GLN cc_start: 0.8839 (tm-30) cc_final: 0.8549 (tm-30) REVERT: C 328 TYR cc_start: 0.8152 (OUTLIER) cc_final: 0.7573 (t80) REVERT: D 112 GLU cc_start: 0.8629 (mm-30) cc_final: 0.8372 (mm-30) REVERT: F 78 TYR cc_start: 0.8455 (m-80) cc_final: 0.8050 (m-10) REVERT: F 111 ASP cc_start: 0.7959 (m-30) cc_final: 0.7745 (t0) outliers start: 35 outliers final: 20 residues processed: 118 average time/residue: 0.1180 time to fit residues: 23.1347 Evaluate side-chains 92 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 71 time to evaluate : 0.528 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 155 LEU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 356 ILE Chi-restraints excluded: chain B residue 137 ILE Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 202 THR Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain C residue 327 VAL Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain C residue 431 SER Chi-restraints excluded: chain D residue 50 ILE Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 111 HIS Chi-restraints excluded: chain D residue 162 SER Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 115 LEU Chi-restraints excluded: chain E residue 213 VAL Chi-restraints excluded: chain F residue 187 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 216 optimal weight: 0.9980 chunk 98 optimal weight: 1.9990 chunk 194 optimal weight: 0.7980 chunk 227 optimal weight: 6.9990 chunk 107 optimal weight: 0.6980 chunk 10 optimal weight: 0.0980 chunk 66 optimal weight: 20.0000 chunk 247 optimal weight: 9.9990 chunk 130 optimal weight: 8.9990 chunk 124 optimal weight: 0.6980 chunk 103 optimal weight: 6.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... D 97 ASN D 127 ASN ** F 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.079214 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.053089 restraints weight = 70711.303| |-----------------------------------------------------------------------------| r_work (start): 0.2935 rms_B_bonded: 4.11 r_work: 0.2786 rms_B_bonded: 4.63 restraints_weight: 0.5000 r_work (final): 0.2786 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 21046 Z= 0.148 Angle : 0.546 7.444 29171 Z= 0.314 Chirality : 0.043 0.291 3484 Planarity : 0.003 0.041 3284 Dihedral : 19.646 176.541 4182 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 3.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 1.72 % Allowed : 14.32 % Favored : 83.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.51 (0.17), residues: 2415 helix: 2.19 (0.15), residues: 1133 sheet: 1.10 (0.26), residues: 402 loop : -0.65 (0.20), residues: 880 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG D 165 TYR 0.013 0.001 TYR F 77 PHE 0.019 0.001 PHE F 202 TRP 0.007 0.001 TRP C 93 HIS 0.005 0.001 HIS A 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00266 / 0.15 (21042) covalent geometry : angle 0.54498 / 0.31 (29165) hydrogen bonds : bond 0.08085 / 5.49 ( 1018) hydrogen bonds : angle 4.79885 / 3.53 ( 2876) metal coordination : bond 0.00313 / 0.16 ( 4) metal coordination : angle 1.95142 / 1.07 ( 6) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 78 time to evaluate : 0.750 Fit side-chains revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9043 (tm-30) cc_final: 0.8754 (tm-30) REVERT: A 47 LEU cc_start: 0.9260 (OUTLIER) cc_final: 0.9035 (tt) REVERT: C 224 ASP cc_start: 0.9169 (t0) cc_final: 0.8927 (t0) REVERT: C 328 TYR cc_start: 0.8237 (OUTLIER) cc_final: 0.7636 (t80) REVERT: D 112 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8450 (mm-30) REVERT: E 278 MET cc_start: 0.8829 (mtp) cc_final: 0.8607 (mtp) REVERT: F 78 TYR cc_start: 0.8591 (m-80) cc_final: 0.7627 (m-10) REVERT: F 111 ASP cc_start: 0.8715 (m-30) cc_final: 0.7672 (t0) REVERT: F 223 GLU cc_start: 0.8606 (pp20) cc_final: 0.8328 (pt0) outliers start: 29 outliers final: 16 residues processed: 106 average time/residue: 0.1159 time to fit residues: 21.5441 Evaluate side-chains 94 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 76 time to evaluate : 0.551 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 356 ILE Chi-restraints excluded: chain B residue 500 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 102 SER Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 157 VAL Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 431 SER Chi-restraints excluded: chain D residue 61 LEU Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 162 SER Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 213 VAL Chi-restraints excluded: chain E residue 224 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 6 optimal weight: 0.5980 chunk 215 optimal weight: 7.9990 chunk 152 optimal weight: 4.9990 chunk 170 optimal weight: 10.0000 chunk 85 optimal weight: 0.8980 chunk 91 optimal weight: 0.0370 chunk 77 optimal weight: 0.0570 chunk 133 optimal weight: 1.9990 chunk 156 optimal weight: 4.9990 chunk 149 optimal weight: 10.0000 chunk 62 optimal weight: 5.9990 overall best weight: 0.7178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** F 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3627 r_free = 0.3627 target = 0.079617 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3035 r_free = 0.3035 target = 0.053356 restraints weight = 71986.944| |-----------------------------------------------------------------------------| r_work (start): 0.2952 rms_B_bonded: 4.10 r_work: 0.2808 rms_B_bonded: 4.64 restraints_weight: 0.5000 r_work (final): 0.2808 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8612 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 21046 Z= 0.120 Angle : 0.473 8.489 29171 Z= 0.273 Chirality : 0.042 0.306 3484 Planarity : 0.003 0.041 3284 Dihedral : 19.819 177.675 4161 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 2.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 1.60 % Allowed : 15.21 % Favored : 83.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.70 (0.17), residues: 2415 helix: 2.47 (0.15), residues: 1146 sheet: 1.08 (0.26), residues: 401 loop : -0.73 (0.20), residues: 868 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 165 TYR 0.018 0.001 TYR F 77 PHE 0.014 0.001 PHE F 202 TRP 0.006 0.001 TRP A 93 HIS 0.004 0.001 HIS A 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00229 / 0.12 (21042) covalent geometry : angle 0.47338 / 0.27 (29165) hydrogen bonds : bond 0.05399 / 3.62 ( 1018) hydrogen bonds : angle 4.17587 / 3.07 ( 2876) metal coordination : bond 0.00148 / 0.07 ( 4) metal coordination : angle 0.85129 / 0.49 ( 6) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 80 time to evaluate : 0.779 Fit side-chains revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9003 (tm-30) cc_final: 0.8719 (tm-30) REVERT: A 47 LEU cc_start: 0.9301 (OUTLIER) cc_final: 0.9074 (tt) REVERT: A 189 ILE cc_start: 0.7481 (mm) cc_final: 0.7159 (mm) REVERT: C 328 TYR cc_start: 0.8285 (OUTLIER) cc_final: 0.7671 (t80) REVERT: F 78 TYR cc_start: 0.8389 (m-80) cc_final: 0.8041 (m-10) REVERT: F 111 ASP cc_start: 0.8791 (m-30) cc_final: 0.7844 (t0) REVERT: F 145 MET cc_start: 0.8671 (ttt) cc_final: 0.8359 (ttt) REVERT: F 171 GLU cc_start: 0.9132 (tm-30) cc_final: 0.8843 (pt0) REVERT: F 173 SER cc_start: 0.9017 (m) cc_final: 0.8467 (t) REVERT: F 223 GLU cc_start: 0.8683 (pp20) cc_final: 0.8439 (pt0) outliers start: 27 outliers final: 18 residues processed: 104 average time/residue: 0.1186 time to fit residues: 21.8436 Evaluate side-chains 96 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 76 time to evaluate : 0.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 102 SER Chi-restraints excluded: chain C residue 157 VAL Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 311 ILE Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 213 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 302 ILE Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 132 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 35 optimal weight: 0.0970 chunk 234 optimal weight: 0.0870 chunk 165 optimal weight: 0.8980 chunk 232 optimal weight: 4.9990 chunk 246 optimal weight: 9.9990 chunk 54 optimal weight: 20.0000 chunk 224 optimal weight: 3.9990 chunk 199 optimal weight: 0.9990 chunk 95 optimal weight: 4.9990 chunk 133 optimal weight: 0.8980 chunk 17 optimal weight: 1.9990 overall best weight: 0.5958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** F 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3631 r_free = 0.3631 target = 0.080287 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3039 r_free = 0.3039 target = 0.053958 restraints weight = 70580.373| |-----------------------------------------------------------------------------| r_work (start): 0.2947 rms_B_bonded: 4.30 r_work: 0.2802 rms_B_bonded: 4.76 restraints_weight: 0.5000 r_work (final): 0.2802 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8540 moved from start: 0.1904 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 21046 Z= 0.106 Angle : 0.455 8.654 29171 Z= 0.261 Chirality : 0.041 0.306 3484 Planarity : 0.003 0.041 3284 Dihedral : 19.829 179.603 4157 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 2.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Rotamer: Outliers : 1.90 % Allowed : 14.97 % Favored : 83.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.88 (0.17), residues: 2415 helix: 2.73 (0.15), residues: 1135 sheet: 1.14 (0.26), residues: 403 loop : -0.75 (0.20), residues: 877 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 165 TYR 0.011 0.001 TYR C 188 PHE 0.009 0.001 PHE F 202 TRP 0.005 0.000 TRP A 323 HIS 0.003 0.001 HIS D 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00198 / 0.11 (21042) covalent geometry : angle 0.45517 / 0.26 (29165) hydrogen bonds : bond 0.04148 / 2.75 ( 1018) hydrogen bonds : angle 3.83364 / 2.81 ( 2876) metal coordination : bond 0.00139 / 0.07 ( 4) metal coordination : angle 0.89064 / 0.52 ( 6) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 76 time to evaluate : 0.755 Fit side-chains revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9012 (tm-30) cc_final: 0.8724 (tm-30) REVERT: A 47 LEU cc_start: 0.9224 (OUTLIER) cc_final: 0.8962 (tt) REVERT: A 189 ILE cc_start: 0.7465 (mm) cc_final: 0.7181 (mm) REVERT: C 328 TYR cc_start: 0.8259 (OUTLIER) cc_final: 0.7482 (t80) REVERT: D 112 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8552 (mm-30) REVERT: D 159 LYS cc_start: 0.7627 (OUTLIER) cc_final: 0.6987 (pttt) REVERT: E 228 MET cc_start: 0.9310 (mmm) cc_final: 0.8886 (tpp) REVERT: E 254 MET cc_start: 0.8552 (tpp) cc_final: 0.8349 (ttm) REVERT: E 278 MET cc_start: 0.8875 (OUTLIER) cc_final: 0.8579 (mtp) REVERT: F 111 ASP cc_start: 0.8607 (m-30) cc_final: 0.7473 (t0) REVERT: F 145 MET cc_start: 0.8556 (ttt) cc_final: 0.8237 (ttt) REVERT: F 173 SER cc_start: 0.8882 (m) cc_final: 0.8406 (t) REVERT: F 223 GLU cc_start: 0.8696 (pp20) cc_final: 0.8399 (pt0) outliers start: 32 outliers final: 16 residues processed: 105 average time/residue: 0.1222 time to fit residues: 22.1135 Evaluate side-chains 94 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 74 time to evaluate : 0.845 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 419 HIS Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 102 SER Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 212 TYR Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 278 MET Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 183 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 9 optimal weight: 0.9980 chunk 81 optimal weight: 3.9990 chunk 227 optimal weight: 9.9990 chunk 0 optimal weight: 7.9990 chunk 238 optimal weight: 9.9990 chunk 172 optimal weight: 20.0000 chunk 40 optimal weight: 1.9990 chunk 28 optimal weight: 7.9990 chunk 46 optimal weight: 4.9990 chunk 216 optimal weight: 0.9980 chunk 83 optimal weight: 0.6980 overall best weight: 1.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... D 394 HIS F 43 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3587 r_free = 0.3587 target = 0.078227 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.051725 restraints weight = 70574.924| |-----------------------------------------------------------------------------| r_work (start): 0.2886 rms_B_bonded: 4.19 r_work: 0.2739 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.2739 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8615 moved from start: 0.1941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 21046 Z= 0.181 Angle : 0.512 8.725 29171 Z= 0.291 Chirality : 0.043 0.313 3484 Planarity : 0.003 0.043 3284 Dihedral : 19.873 177.129 4156 Min Nonbonded Distance : 2.451 Molprobity Statistics. All-atom Clashscore : 2.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.77 % Favored : 96.23 % Rotamer: Outliers : 2.02 % Allowed : 15.81 % Favored : 82.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.75 (0.17), residues: 2415 helix: 2.77 (0.16), residues: 1130 sheet: 0.94 (0.26), residues: 401 loop : -0.94 (0.19), residues: 884 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG D 165 TYR 0.032 0.001 TYR F 77 PHE 0.012 0.001 PHE B 226 TRP 0.009 0.001 TRP A 93 HIS 0.005 0.001 HIS C 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00412 / 0.18 (21042) covalent geometry : angle 0.51189 / 0.29 (29165) hydrogen bonds : bond 0.05260 / 3.52 ( 1018) hydrogen bonds : angle 3.91880 / 2.88 ( 2876) metal coordination : bond 0.00500 / 0.24 ( 4) metal coordination : angle 1.22473 / 0.69 ( 6) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 107 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 73 time to evaluate : 0.783 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9022 (tm-30) cc_final: 0.8747 (tm-30) REVERT: C 328 TYR cc_start: 0.8280 (OUTLIER) cc_final: 0.7404 (t80) REVERT: E 278 MET cc_start: 0.8903 (OUTLIER) cc_final: 0.8679 (mtp) REVERT: F 111 ASP cc_start: 0.8676 (m-30) cc_final: 0.7579 (t0) REVERT: F 145 MET cc_start: 0.8613 (ttt) cc_final: 0.8285 (ttt) REVERT: F 171 GLU cc_start: 0.9151 (tm-30) cc_final: 0.8803 (pt0) REVERT: F 173 SER cc_start: 0.9063 (m) cc_final: 0.8547 (t) REVERT: F 223 GLU cc_start: 0.8757 (pp20) cc_final: 0.8443 (pt0) outliers start: 34 outliers final: 24 residues processed: 103 average time/residue: 0.1201 time to fit residues: 21.6270 Evaluate side-chains 97 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 71 time to evaluate : 0.751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 HIS Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 424 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain C residue 431 SER Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 90 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 311 ILE Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 188 ILE Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 278 MET Chi-restraints excluded: chain F residue 56 HIS Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 183 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 236 optimal weight: 1.9990 chunk 245 optimal weight: 20.0000 chunk 96 optimal weight: 0.7980 chunk 137 optimal weight: 0.0980 chunk 8 optimal weight: 0.9990 chunk 17 optimal weight: 0.8980 chunk 196 optimal weight: 2.9990 chunk 199 optimal weight: 0.5980 chunk 106 optimal weight: 0.1980 chunk 24 optimal weight: 50.0000 chunk 228 optimal weight: 6.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... F 43 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.079763 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 64)----------------| | r_work = 0.3022 r_free = 0.3022 target = 0.053341 restraints weight = 70013.487| |-----------------------------------------------------------------------------| r_work (start): 0.2929 rms_B_bonded: 4.18 r_work: 0.2785 rms_B_bonded: 4.67 restraints_weight: 0.5000 r_work (final): 0.2785 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8548 moved from start: 0.2105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 21046 Z= 0.104 Angle : 0.450 8.608 29171 Z= 0.260 Chirality : 0.041 0.314 3484 Planarity : 0.003 0.043 3284 Dihedral : 19.865 178.586 4156 Min Nonbonded Distance : 2.481 Molprobity Statistics. All-atom Clashscore : 2.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 1.49 % Allowed : 16.70 % Favored : 81.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.95 (0.17), residues: 2415 helix: 2.94 (0.16), residues: 1124 sheet: 1.05 (0.26), residues: 404 loop : -0.85 (0.20), residues: 887 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG D 165 TYR 0.013 0.001 TYR C 188 PHE 0.009 0.001 PHE B 226 TRP 0.005 0.000 TRP D 323 HIS 0.004 0.001 HIS A 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00197 / 0.10 (21042) covalent geometry : angle 0.45019 / 0.26 (29165) hydrogen bonds : bond 0.03980 / 2.63 ( 1018) hydrogen bonds : angle 3.68886 / 2.71 ( 2876) metal coordination : bond 0.00160 / 0.08 ( 4) metal coordination : angle 0.64115 / 0.35 ( 6) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 74 time to evaluate : 0.755 Fit side-chains revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9014 (tm-30) cc_final: 0.8734 (tm-30) REVERT: A 47 LEU cc_start: 0.9257 (OUTLIER) cc_final: 0.8909 (tt) REVERT: A 189 ILE cc_start: 0.7531 (mm) cc_final: 0.7154 (mm) REVERT: C 328 TYR cc_start: 0.8235 (OUTLIER) cc_final: 0.7382 (t80) REVERT: D 159 LYS cc_start: 0.7703 (OUTLIER) cc_final: 0.7085 (pttt) REVERT: F 77 TYR cc_start: 0.9015 (p90) cc_final: 0.8679 (p90) REVERT: F 78 TYR cc_start: 0.9131 (m-10) cc_final: 0.8840 (m-10) REVERT: F 111 ASP cc_start: 0.8683 (m-30) cc_final: 0.7598 (t0) REVERT: F 145 MET cc_start: 0.8577 (ttt) cc_final: 0.8227 (ttt) REVERT: F 173 SER cc_start: 0.8995 (m) cc_final: 0.8530 (t) REVERT: F 223 GLU cc_start: 0.8746 (pp20) cc_final: 0.8429 (pt0) outliers start: 25 outliers final: 16 residues processed: 97 average time/residue: 0.1170 time to fit residues: 19.6823 Evaluate side-chains 91 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 72 time to evaluate : 0.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 419 HIS Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 188 ILE Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 112 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 62 optimal weight: 3.9990 chunk 169 optimal weight: 0.9990 chunk 115 optimal weight: 2.9990 chunk 232 optimal weight: 0.0040 chunk 55 optimal weight: 5.9990 chunk 135 optimal weight: 3.9990 chunk 20 optimal weight: 3.9990 chunk 152 optimal weight: 3.9990 chunk 15 optimal weight: 2.9990 chunk 219 optimal weight: 0.5980 chunk 171 optimal weight: 40.0000 overall best weight: 1.5198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.078350 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2980 r_free = 0.2980 target = 0.051796 restraints weight = 70385.492| |-----------------------------------------------------------------------------| r_work (start): 0.2888 rms_B_bonded: 4.23 r_work: 0.2740 rms_B_bonded: 4.70 restraints_weight: 0.5000 r_work (final): 0.2740 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8608 moved from start: 0.2135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 21046 Z= 0.164 Angle : 0.491 8.544 29171 Z= 0.280 Chirality : 0.042 0.314 3484 Planarity : 0.003 0.043 3284 Dihedral : 19.854 177.784 4156 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 3.08 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.81 % Favored : 96.15 % Rotamer: Outliers : 1.72 % Allowed : 16.87 % Favored : 81.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.84 (0.17), residues: 2415 helix: 2.90 (0.16), residues: 1129 sheet: 0.93 (0.26), residues: 401 loop : -0.96 (0.20), residues: 885 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG E 175 TYR 0.015 0.001 TYR A 26 PHE 0.012 0.001 PHE D 217 TRP 0.008 0.001 TRP A 93 HIS 0.006 0.001 HIS A 46 Details of bonding type rmsd/Z covalent geometry : bond 0.00370 / 0.16 (21042) covalent geometry : angle 0.49119 / 0.28 (29165) hydrogen bonds : bond 0.04821 / 3.21 ( 1018) hydrogen bonds : angle 3.75955 / 2.76 ( 2876) metal coordination : bond 0.00440 / 0.21 ( 4) metal coordination : angle 1.08248 / 0.60 ( 6) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 71 time to evaluate : 0.612 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9002 (tm-30) cc_final: 0.8719 (tm-30) REVERT: A 189 ILE cc_start: 0.7611 (mm) cc_final: 0.7233 (mm) REVERT: C 328 TYR cc_start: 0.8284 (OUTLIER) cc_final: 0.7225 (t80) REVERT: F 111 ASP cc_start: 0.8688 (m-30) cc_final: 0.7632 (t0) REVERT: F 145 MET cc_start: 0.8618 (ttt) cc_final: 0.8275 (ttt) REVERT: F 173 SER cc_start: 0.9112 (m) cc_final: 0.8605 (t) REVERT: F 223 GLU cc_start: 0.8788 (pp20) cc_final: 0.8458 (pt0) outliers start: 29 outliers final: 24 residues processed: 96 average time/residue: 0.1096 time to fit residues: 18.2793 Evaluate side-chains 96 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 71 time to evaluate : 0.602 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 HIS Chi-restraints excluded: chain A residue 419 HIS Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain B residue 424 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 188 ILE Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 56 HIS Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 183 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 191 optimal weight: 0.6980 chunk 123 optimal weight: 3.9990 chunk 106 optimal weight: 5.9990 chunk 85 optimal weight: 0.9990 chunk 75 optimal weight: 10.0000 chunk 2 optimal weight: 0.0370 chunk 27 optimal weight: 8.9990 chunk 47 optimal weight: 2.9990 chunk 25 optimal weight: 40.0000 chunk 63 optimal weight: 0.1980 chunk 78 optimal weight: 0.9980 overall best weight: 0.5860 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.079534 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3008 r_free = 0.3008 target = 0.052799 restraints weight = 71409.969| |-----------------------------------------------------------------------------| r_work (start): 0.2922 rms_B_bonded: 4.28 r_work: 0.2780 rms_B_bonded: 4.79 restraints_weight: 0.5000 r_work (final): 0.2780 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8578 moved from start: 0.2265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 21046 Z= 0.102 Angle : 0.448 8.774 29171 Z= 0.258 Chirality : 0.041 0.314 3484 Planarity : 0.003 0.043 3284 Dihedral : 19.851 178.405 4156 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 2.95 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.35 % Favored : 96.56 % Rotamer: Outliers : 1.49 % Allowed : 17.29 % Favored : 81.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.00 (0.18), residues: 2415 helix: 3.01 (0.16), residues: 1124 sheet: 1.04 (0.26), residues: 401 loop : -0.85 (0.20), residues: 890 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 165 TYR 0.018 0.001 TYR F 77 PHE 0.009 0.001 PHE B 226 TRP 0.006 0.001 TRP D 323 HIS 0.004 0.001 HIS A 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00194 / 0.10 (21042) covalent geometry : angle 0.44746 / 0.26 (29165) hydrogen bonds : bond 0.03810 / 2.50 ( 1018) hydrogen bonds : angle 3.58741 / 2.63 ( 2876) metal coordination : bond 0.00190 / 0.09 ( 4) metal coordination : angle 0.69047 / 0.38 ( 6) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 75 time to evaluate : 0.774 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9032 (tm-30) cc_final: 0.8752 (tm-30) REVERT: A 47 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.8840 (tt) REVERT: A 189 ILE cc_start: 0.7577 (mm) cc_final: 0.7217 (mm) REVERT: C 328 TYR cc_start: 0.8245 (OUTLIER) cc_final: 0.7227 (t80) REVERT: F 77 TYR cc_start: 0.9025 (p90) cc_final: 0.8674 (p90) REVERT: F 78 TYR cc_start: 0.9197 (m-10) cc_final: 0.8908 (m-10) REVERT: F 111 ASP cc_start: 0.8691 (m-30) cc_final: 0.7635 (t0) REVERT: F 145 MET cc_start: 0.8557 (ttt) cc_final: 0.8196 (ttt) REVERT: F 171 GLU cc_start: 0.9121 (tm-30) cc_final: 0.8736 (pt0) REVERT: F 173 SER cc_start: 0.9007 (m) cc_final: 0.8574 (t) REVERT: F 223 GLU cc_start: 0.8817 (pp20) cc_final: 0.8484 (pt0) outliers start: 25 outliers final: 21 residues processed: 97 average time/residue: 0.0986 time to fit residues: 16.6915 Evaluate side-chains 97 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 74 time to evaluate : 0.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 HIS Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 419 HIS Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain D residue 50 ILE Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 188 ILE Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 56 HIS Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 183 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 164 optimal weight: 2.9990 chunk 151 optimal weight: 4.9990 chunk 206 optimal weight: 0.9980 chunk 145 optimal weight: 3.9990 chunk 153 optimal weight: 0.4980 chunk 104 optimal weight: 0.9980 chunk 129 optimal weight: 6.9990 chunk 68 optimal weight: 3.9990 chunk 89 optimal weight: 0.9980 chunk 246 optimal weight: 9.9990 chunk 220 optimal weight: 9.9990 overall best weight: 1.2982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.078548 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.054287 restraints weight = 71391.172| |-----------------------------------------------------------------------------| r_work (start): 0.2932 rms_B_bonded: 4.13 r_work (final): 0.2932 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8408 moved from start: 0.2298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 21046 Z= 0.149 Angle : 0.476 8.506 29171 Z= 0.272 Chirality : 0.042 0.315 3484 Planarity : 0.003 0.043 3284 Dihedral : 19.838 177.961 4156 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 3.11 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.77 % Favored : 96.11 % Rotamer: Outliers : 1.54 % Allowed : 17.47 % Favored : 80.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.91 (0.17), residues: 2415 helix: 2.96 (0.15), residues: 1131 sheet: 0.95 (0.26), residues: 402 loop : -0.92 (0.20), residues: 882 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG D 165 TYR 0.018 0.001 TYR A 26 PHE 0.011 0.001 PHE B 226 TRP 0.006 0.001 TRP E 136 HIS 0.005 0.001 HIS A 46 Details of bonding type rmsd/Z covalent geometry : bond 0.00335 / 0.15 (21042) covalent geometry : angle 0.47619 / 0.27 (29165) hydrogen bonds : bond 0.04444 / 2.94 ( 1018) hydrogen bonds : angle 3.64043 / 2.67 ( 2876) metal coordination : bond 0.00453 / 0.22 ( 4) metal coordination : angle 1.01117 / 0.56 ( 6) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 73 time to evaluate : 0.792 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 34 GLN cc_start: 0.8933 (tm-30) cc_final: 0.8651 (tm-30) REVERT: A 189 ILE cc_start: 0.7436 (mm) cc_final: 0.7107 (mm) REVERT: C 328 TYR cc_start: 0.8179 (OUTLIER) cc_final: 0.7112 (t80) REVERT: F 111 ASP cc_start: 0.8553 (m-30) cc_final: 0.7485 (t0) REVERT: F 145 MET cc_start: 0.8455 (ttt) cc_final: 0.8159 (ttt) REVERT: F 173 SER cc_start: 0.9050 (m) cc_final: 0.8532 (t) REVERT: F 223 GLU cc_start: 0.8753 (pp20) cc_final: 0.8398 (pt0) outliers start: 26 outliers final: 22 residues processed: 96 average time/residue: 0.1166 time to fit residues: 19.4683 Evaluate side-chains 94 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 71 time to evaluate : 0.625 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 HIS Chi-restraints excluded: chain A residue 419 HIS Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain D residue 50 ILE Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 188 ILE Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 56 HIS Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 183 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 241 optimal weight: 7.9990 chunk 213 optimal weight: 0.8980 chunk 104 optimal weight: 0.6980 chunk 131 optimal weight: 10.0000 chunk 68 optimal weight: 5.9990 chunk 5 optimal weight: 0.7980 chunk 144 optimal weight: 0.9980 chunk 177 optimal weight: 1.9990 chunk 118 optimal weight: 2.9990 chunk 220 optimal weight: 7.9990 chunk 192 optimal weight: 1.9990 overall best weight: 1.0782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3603 r_free = 0.3603 target = 0.078915 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2997 r_free = 0.2997 target = 0.052409 restraints weight = 70131.462| |-----------------------------------------------------------------------------| r_work (start): 0.2906 rms_B_bonded: 4.19 r_work: 0.2760 rms_B_bonded: 4.66 restraints_weight: 0.5000 r_work (final): 0.2760 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8565 moved from start: 0.2363 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 21046 Z= 0.127 Angle : 0.466 8.730 29171 Z= 0.267 Chirality : 0.041 0.318 3484 Planarity : 0.003 0.043 3284 Dihedral : 19.856 178.390 4156 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 3.19 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.56 % Favored : 96.31 % Rotamer: Outliers : 1.43 % Allowed : 17.71 % Favored : 80.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.95 (0.18), residues: 2415 helix: 2.98 (0.15), residues: 1136 sheet: 0.97 (0.26), residues: 401 loop : -0.92 (0.20), residues: 878 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 165 TYR 0.010 0.001 TYR C 11 PHE 0.011 0.001 PHE B 226 TRP 0.005 0.001 TRP A 323 HIS 0.004 0.001 HIS A 46 Details of bonding type rmsd/Z covalent geometry : bond 0.00273 / 0.13 (21042) covalent geometry : angle 0.46591 / 0.27 (29165) hydrogen bonds : bond 0.04177 / 2.75 ( 1018) hydrogen bonds : angle 3.58985 / 2.64 ( 2876) metal coordination : bond 0.00334 / 0.16 ( 4) metal coordination : angle 0.94758 / 0.52 ( 6) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4830 Ramachandran restraints generated. 2415 Oldfield, 0 Emsley, 2415 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 95 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 71 time to evaluate : 0.753 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 34 GLN cc_start: 0.9004 (tm-30) cc_final: 0.8726 (tm-30) REVERT: A 189 ILE cc_start: 0.7598 (mm) cc_final: 0.7239 (mm) REVERT: C 328 TYR cc_start: 0.8229 (OUTLIER) cc_final: 0.7130 (t80) REVERT: F 77 TYR cc_start: 0.9048 (p90) cc_final: 0.8765 (p90) REVERT: F 78 TYR cc_start: 0.9185 (m-10) cc_final: 0.8772 (m-10) REVERT: F 111 ASP cc_start: 0.8694 (m-30) cc_final: 0.7643 (t0) REVERT: F 145 MET cc_start: 0.8535 (ttt) cc_final: 0.8181 (ttt) REVERT: F 171 GLU cc_start: 0.9103 (tm-30) cc_final: 0.8695 (pt0) REVERT: F 173 SER cc_start: 0.8995 (m) cc_final: 0.8598 (t) REVERT: F 223 GLU cc_start: 0.8824 (pp20) cc_final: 0.8488 (pt0) outliers start: 24 outliers final: 22 residues processed: 92 average time/residue: 0.1232 time to fit residues: 19.8189 Evaluate side-chains 93 residues out of total 2249 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 70 time to evaluate : 0.798 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 HIS Chi-restraints excluded: chain A residue 419 HIS Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 154 LEU Chi-restraints excluded: chain C residue 46 HIS Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 328 TYR Chi-restraints excluded: chain C residue 333 TYR Chi-restraints excluded: chain C residue 342 VAL Chi-restraints excluded: chain D residue 50 ILE Chi-restraints excluded: chain D residue 71 VAL Chi-restraints excluded: chain D residue 159 LYS Chi-restraints excluded: chain D residue 160 LEU Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 363 LEU Chi-restraints excluded: chain E residue 73 MET Chi-restraints excluded: chain E residue 188 ILE Chi-restraints excluded: chain E residue 201 VAL Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain F residue 56 HIS Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 183 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 252 random chunks: chunk 172 optimal weight: 10.0000 chunk 230 optimal weight: 5.9990 chunk 224 optimal weight: 3.9990 chunk 55 optimal weight: 4.9990 chunk 158 optimal weight: 6.9990 chunk 148 optimal weight: 10.0000 chunk 82 optimal weight: 3.9990 chunk 53 optimal weight: 10.0000 chunk 86 optimal weight: 1.9990 chunk 180 optimal weight: 0.9990 chunk 162 optimal weight: 0.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 348 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3561 r_free = 0.3561 target = 0.076947 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2979 r_free = 0.2979 target = 0.052575 restraints weight = 70714.303| |-----------------------------------------------------------------------------| r_work (start): 0.2879 rms_B_bonded: 3.96 r_work: 0.2673 rms_B_bonded: 4.96 restraints_weight: 0.5000 r_work (final): 0.2673 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8614 moved from start: 0.2370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.045 21046 Z= 0.240 Angle : 0.563 8.291 29171 Z= 0.317 Chirality : 0.045 0.325 3484 Planarity : 0.003 0.045 3284 Dihedral : 19.932 179.289 4156 Min Nonbonded Distance : 2.407 Molprobity Statistics. All-atom Clashscore : 3.71 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.10 % Favored : 95.82 % Rotamer: Outliers : 1.60 % Allowed : 17.65 % Favored : 80.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.62 (0.17), residues: 2415 helix: 2.75 (0.15), residues: 1136 sheet: 0.66 (0.26), residues: 401 loop : -1.08 (0.20), residues: 878 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 95 TYR 0.014 0.001 TYR C 182 PHE 0.023 0.002 PHE A 45 TRP 0.012 0.001 TRP E 136 HIS 0.007 0.001 HIS D 394 Details of bonding type rmsd/Z covalent geometry : bond 0.00558 / 0.24 (21042) covalent geometry : angle 0.56292 / 0.32 (29165) hydrogen bonds : bond 0.05811 / 3.88 ( 1018) hydrogen bonds : angle 3.88572 / 2.86 ( 2876) metal coordination : bond 0.00812 / 0.40 ( 4) metal coordination : angle 1.83966 / 1.01 ( 6) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5764.07 seconds wall clock time: 98 minutes 59.52 seconds (5939.52 seconds total)