Starting phenix.real_space_refine on Mon Jul 28 19:32:34 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8cde_16570/07_2025/8cde_16570.cif Found real_map, /net/cci-nas-00/data/ceres_data/8cde_16570/07_2025/8cde_16570.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8cde_16570/07_2025/8cde_16570.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8cde_16570/07_2025/8cde_16570.map" model { file = "/net/cci-nas-00/data/ceres_data/8cde_16570/07_2025/8cde_16570.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8cde_16570/07_2025/8cde_16570.cif" } resolution = 3.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.007 sd= 1.130 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 76 5.16 5 C 6608 2.51 5 N 1736 2.21 5 O 2044 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5711/modules/chem_data/mon_lib" Total number of atoms: 10464 Number of models: 1 Model: "" Number of chains: 4 Chain: "A" Number of atoms: 4785 Number of conformers: 1 Conformer: "" Number of residues, atoms: 589, 4785 Classifications: {'peptide': 589} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 575} Chain breaks: 2 Chain: "B" Number of atoms: 2559 Number of conformers: 1 Conformer: "" Number of residues, atoms: 307, 2559 Classifications: {'peptide': 307} Link IDs: {'PTRANS': 6, 'TRANS': 300} Chain breaks: 4 Chain: "C" Number of atoms: 1552 Number of conformers: 1 Conformer: "" Number of residues, atoms: 207, 1552 Classifications: {'peptide': 207} Link IDs: {'PCIS': 1, 'PTRANS': 10, 'TRANS': 195} Chain: "D" Number of atoms: 1568 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1568 Classifications: {'peptide': 214} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 203} Chain breaks: 1 Time building chain proxies: 6.51, per 1000 atoms: 0.62 Number of scatterers: 10464 At special positions: 0 Unit cell: (87.36, 120.64, 148.096, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 76 16.00 O 2044 8.00 N 1736 7.00 C 6608 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=33, symmetry=0 Simple disulfide: pdb=" SG CYS A 94 " - pdb=" SG CYS A 112 " distance=2.03 Simple disulfide: pdb=" SG CYS A 118 " - pdb=" SG CYS A 140 " distance=2.03 Simple disulfide: pdb=" SG CYS A 180 " - pdb=" SG CYS A 244 " distance=2.03 Simple disulfide: pdb=" SG CYS A 211 " - pdb=" SG CYS A 217 " distance=2.03 Simple disulfide: pdb=" SG CYS A 268 " - pdb=" SG CYS A 282 " distance=2.03 Simple disulfide: pdb=" SG CYS A 288 " - pdb=" SG CYS A 299 " distance=2.03 Simple disulfide: pdb=" SG CYS A 293 " - pdb=" SG CYS A 306 " distance=2.03 Simple disulfide: pdb=" SG CYS A 308 " - pdb=" SG CYS A 320 " distance=2.03 Simple disulfide: pdb=" SG CYS A 326 " - pdb=" SG CYS A 337 " distance=2.03 Simple disulfide: pdb=" SG CYS A 331 " - pdb=" SG CYS A 348 " distance=2.03 Simple disulfide: pdb=" SG CYS A 350 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 401 " - pdb=" SG CYS A 474 " distance=2.03 Simple disulfide: pdb=" SG CYS A 416 " - pdb=" SG CYS A 461 " distance=2.03 Simple disulfide: pdb=" SG CYS A 437 " - pdb=" SG CYS A 443 " distance=2.03 Simple disulfide: pdb=" SG CYS A 576 " - pdb=" SG CYS A 637 " distance=2.03 Simple disulfide: pdb=" SG CYS A 594 " - pdb=" SG CYS A 625 " distance=2.03 Simple disulfide: pdb=" SG CYS A 607 " - pdb=" SG CYS A 613 " distance=2.03 Simple disulfide: pdb=" SG CYS A 641 " - pdb=" SG CYS A 650 " distance=2.03 Simple disulfide: pdb=" SG CYS A 644 " - pdb=" SG CYS A 659 " distance=2.03 Simple disulfide: pdb=" SG CYS A 661 " - pdb=" SG CYS A 674 " distance=2.03 Simple disulfide: pdb=" SG CYS A 680 " - pdb=" SG CYS A 691 " distance=2.03 Simple disulfide: pdb=" SG CYS A 685 " - pdb=" SG CYS A 701 " distance=2.03 Simple disulfide: pdb=" SG CYS A 703 " - pdb=" SG CYS A 714 " distance=2.03 Simple disulfide: pdb=" SG CYS B 48 " - pdb=" SG CYS B 64 " distance=2.03 Simple disulfide: pdb=" SG CYS B 119 " - pdb=" SG CYS B 133 " distance=2.04 Simple disulfide: pdb=" SG CYS B 180 " - pdb=" SG CYS B 198 " distance=2.03 Simple disulfide: pdb=" SG CYS B 258 " - pdb=" SG CYS B 268 " distance=2.03 Simple disulfide: pdb=" SG CYS B 303 " - pdb=" SG CYS B 327 " distance=2.03 Simple disulfide: pdb=" SG CYS C 42 " - pdb=" SG CYS C 106 " distance=2.03 Simple disulfide: pdb=" SG CYS C 152 " - pdb=" SG CYS C 212 " distance=2.03 Simple disulfide: pdb=" SG CYS D 41 " - pdb=" SG CYS D 115 " distance=2.03 Simple disulfide: pdb=" SG CYS D 123 " - pdb=" SG CYS D 131 " distance=2.03 Simple disulfide: pdb=" SG CYS D 172 " - pdb=" SG CYS D 228 " distance=2.03 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: 2.40 Conformation dependent library (CDL) restraints added in 1.2 seconds 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2474 Finding SS restraints... Secondary structure from input PDB file: 19 helices and 32 sheets defined 9.9% alpha, 36.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.45 Creating SS restraints... Processing helix chain 'A' and resid 44 through 48 Processing helix chain 'A' and resid 77 through 86 Processing helix chain 'A' and resid 93 through 101 Processing helix chain 'A' and resid 110 through 115 removed outlier: 3.754A pdb=" N LYS A 115 " --> pdb=" O ILE A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 196 through 211 Processing helix chain 'A' and resid 232 through 234 No H-bonds generated for 'chain 'A' and resid 232 through 234' Processing helix chain 'A' and resid 324 through 328 Processing helix chain 'A' and resid 364 through 374 removed outlier: 3.655A pdb=" N LYS A 372 " --> pdb=" O GLU A 368 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ILE A 373 " --> pdb=" O LEU A 369 " (cutoff:3.500A) Processing helix chain 'A' and resid 393 through 396 Processing helix chain 'A' and resid 420 through 424 Processing helix chain 'A' and resid 429 through 435 Processing helix chain 'A' and resid 455 through 459 Processing helix chain 'A' and resid 599 through 608 Processing helix chain 'A' and resid 614 through 619 removed outlier: 4.156A pdb=" N ILE A 618 " --> pdb=" O ASP A 614 " (cutoff:3.500A) Processing helix chain 'A' and resid 620 through 624 removed outlier: 3.773A pdb=" N THR A 623 " --> pdb=" O HIS A 620 " (cutoff:3.500A) Processing helix chain 'A' and resid 679 through 683 removed outlier: 3.640A pdb=" N SER A 682 " --> pdb=" O ASP A 679 " (cutoff:3.500A) Processing helix chain 'C' and resid 200 through 205 removed outlier: 3.674A pdb=" N GLU C 205 " --> pdb=" O LYS C 201 " (cutoff:3.500A) Processing helix chain 'D' and resid 106 through 110 Processing helix chain 'D' and resid 217 through 223 Processing sheet with id=AA1, first strand: chain 'A' and resid 62 through 63 Processing sheet with id=AA2, first strand: chain 'A' and resid 67 through 74 removed outlier: 3.599A pdb=" N TYR A 68 " --> pdb=" O TYR A 152 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N ILE A 150 " --> pdb=" O TYR A 70 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ILE A 72 " --> pdb=" O ILE A 148 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ILE A 148 " --> pdb=" O ILE A 72 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 165 through 169 removed outlier: 6.991A pdb=" N GLN A 243 " --> pdb=" O LEU A 187 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N LEU A 187 " --> pdb=" O GLN A 243 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ILE A 245 " --> pdb=" O ILE A 185 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N ILE A 185 " --> pdb=" O ILE A 245 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N VAL A 192 " --> pdb=" O SER B 312 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N SER B 312 " --> pdb=" O VAL A 192 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N CYS B 303 " --> pdb=" O ILE B 315 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N SER B 293 " --> pdb=" O GLN B 281 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 177 through 179 Processing sheet with id=AA5, first strand: chain 'A' and resid 225 through 226 Processing sheet with id=AA6, first strand: chain 'A' and resid 254 through 256 Processing sheet with id=AA7, first strand: chain 'A' and resid 272 through 273 Processing sheet with id=AA8, first strand: chain 'A' and resid 298 through 299 Processing sheet with id=AA9, first strand: chain 'A' and resid 335 through 339 removed outlier: 3.560A pdb=" N THR A 336 " --> pdb=" O LYS A 349 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LYS A 349 " --> pdb=" O THR A 336 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 354 through 356 Processing sheet with id=AB2, first strand: chain 'A' and resid 387 through 391 removed outlier: 6.549A pdb=" N LEU A 473 " --> pdb=" O VAL A 409 " (cutoff:3.500A) removed outlier: 5.506A pdb=" N VAL A 409 " --> pdb=" O LEU A 473 " (cutoff:3.500A) removed outlier: 5.699A pdb=" N VAL A 475 " --> pdb=" O ILE A 407 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N ILE A 407 " --> pdb=" O VAL A 475 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 387 through 391 removed outlier: 5.734A pdb=" N CYS A 474 " --> pdb=" O LYS A 383 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N PHE A 381 " --> pdb=" O PHE A 476 " (cutoff:3.500A) removed outlier: 11.599A pdb=" N ILE A 560 " --> pdb=" O CYS A 637 " (cutoff:3.500A) removed outlier: 7.887A pdb=" N CYS A 637 " --> pdb=" O ILE A 560 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N TYR A 630 " --> pdb=" O LEU A 588 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N LEU A 588 " --> pdb=" O TYR A 630 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N PHE A 632 " --> pdb=" O ALA A 586 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ALA A 586 " --> pdb=" O PHE A 632 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N SER A 634 " --> pdb=" O ASP A 584 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 398 through 400 Processing sheet with id=AB5, first strand: chain 'A' and resid 574 through 575 Processing sheet with id=AB6, first strand: chain 'A' and resid 689 through 693 Processing sheet with id=AB7, first strand: chain 'A' and resid 708 through 710 Processing sheet with id=AB8, first strand: chain 'B' and resid 36 through 43 removed outlier: 3.559A pdb=" N ASN B 352 " --> pdb=" O TYR B 344 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N LEU B 341 " --> pdb=" O LYS B 334 " (cutoff:3.500A) removed outlier: 5.375A pdb=" N LYS B 334 " --> pdb=" O LEU B 341 " (cutoff:3.500A) removed outlier: 7.451A pdb=" N ILE B 343 " --> pdb=" O PHE B 332 " (cutoff:3.500A) removed outlier: 5.665A pdb=" N PHE B 332 " --> pdb=" O ILE B 343 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 55 through 56 removed outlier: 5.280A pdb=" N LEU B 60 " --> pdb=" O LYS B 82 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N ASN B 91 " --> pdb=" O VAL B 79 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N LYS B 81 " --> pdb=" O THR B 89 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N THR B 89 " --> pdb=" O LYS B 81 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 145 through 147 removed outlier: 3.632A pdb=" N ALA B 147 " --> pdb=" O ARG B 135 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N ARG B 135 " --> pdb=" O ALA B 147 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 169 through 171 removed outlier: 3.569A pdb=" N PHE B 177 " --> pdb=" O SER B 201 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ILE B 196 " --> pdb=" O ILE B 214 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N CYS B 268 " --> pdb=" O LYS B 215 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N LEU B 237 " --> pdb=" O CYS B 258 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 224 through 226 removed outlier: 3.939A pdb=" N PHE B 226 " --> pdb=" O TYR B 242 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 24 through 25 Processing sheet with id=AC5, first strand: chain 'C' and resid 29 through 32 removed outlier: 6.332A pdb=" N VAL C 30 " --> pdb=" O THR C 123 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA C 102 " --> pdb=" O LEU C 122 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N TRP C 52 " --> pdb=" O LEU C 65 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N VAL C 63 " --> pdb=" O GLN C 54 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 29 through 32 removed outlier: 6.332A pdb=" N VAL C 30 " --> pdb=" O THR C 123 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ALA C 102 " --> pdb=" O LEU C 122 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER C 108 " --> pdb=" O ILE C 115 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 132 through 136 removed outlier: 6.079A pdb=" N TYR C 191 " --> pdb=" O ASN C 156 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 171 through 172 Processing sheet with id=AC9, first strand: chain 'D' and resid 22 through 27 removed outlier: 3.628A pdb=" N ARG D 99 " --> pdb=" O SER D 90 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 29 through 31 removed outlier: 3.938A pdb=" N ILE D 142 " --> pdb=" O GLY D 29 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N MET D 54 " --> pdb=" O SER D 70 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N SER D 70 " --> pdb=" O MET D 54 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N TRP D 56 " --> pdb=" O VAL D 68 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 29 through 31 removed outlier: 3.938A pdb=" N ILE D 142 " --> pdb=" O GLY D 29 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N CYS D 115 " --> pdb=" O TRP D 135 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N TRP D 135 " --> pdb=" O CYS D 115 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N LYS D 117 " --> pdb=" O ASP D 133 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 168 through 177 removed outlier: 5.703A pdb=" N TYR D 208 " --> pdb=" O ASP D 176 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 168 through 177 removed outlier: 5.703A pdb=" N TYR D 208 " --> pdb=" O ASP D 176 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'D' and resid 183 through 186 removed outlier: 3.715A pdb=" N THR D 183 " --> pdb=" O ASN D 231 " (cutoff:3.500A) 357 hydrogen bonds defined for protein. 861 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 3.47 Time building geometry restraints manager: 2.88 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 3369 1.34 - 1.46: 2561 1.46 - 1.58: 4668 1.58 - 1.70: 0 1.70 - 1.82: 85 Bond restraints: 10683 Sorted by residual: bond pdb=" CB LYS D 233 " pdb=" CG LYS D 233 " ideal model delta sigma weight residual 1.520 1.560 -0.040 3.00e-02 1.11e+03 1.74e+00 bond pdb=" CB LYS A 49 " pdb=" CG LYS A 49 " ideal model delta sigma weight residual 1.520 1.559 -0.039 3.00e-02 1.11e+03 1.67e+00 bond pdb=" CA ASP D 176 " pdb=" CB ASP D 176 " ideal model delta sigma weight residual 1.530 1.552 -0.022 1.69e-02 3.50e+03 1.63e+00 bond pdb=" CB GLU C 161 " pdb=" CG GLU C 161 " ideal model delta sigma weight residual 1.520 1.555 -0.035 3.00e-02 1.11e+03 1.39e+00 bond pdb=" CG LYS D 233 " pdb=" CD LYS D 233 " ideal model delta sigma weight residual 1.520 1.555 -0.035 3.00e-02 1.11e+03 1.35e+00 ... (remaining 10678 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.78: 14267 2.78 - 5.56: 149 5.56 - 8.33: 21 8.33 - 11.11: 1 11.11 - 13.89: 1 Bond angle restraints: 14439 Sorted by residual: angle pdb=" CB MET B 131 " pdb=" CG MET B 131 " pdb=" SD MET B 131 " ideal model delta sigma weight residual 112.70 126.59 -13.89 3.00e+00 1.11e-01 2.14e+01 angle pdb=" C LYS D 175 " pdb=" N ASP D 176 " pdb=" CA ASP D 176 " ideal model delta sigma weight residual 121.54 128.72 -7.18 1.91e+00 2.74e-01 1.41e+01 angle pdb=" CA LYS A 49 " pdb=" CB LYS A 49 " pdb=" CG LYS A 49 " ideal model delta sigma weight residual 114.10 121.27 -7.17 2.00e+00 2.50e-01 1.28e+01 angle pdb=" CA TYR A 286 " pdb=" CB TYR A 286 " pdb=" CG TYR A 286 " ideal model delta sigma weight residual 113.90 120.05 -6.15 1.80e+00 3.09e-01 1.17e+01 angle pdb=" CB LYS D 233 " pdb=" CG LYS D 233 " pdb=" CD LYS D 233 " ideal model delta sigma weight residual 111.30 118.91 -7.61 2.30e+00 1.89e-01 1.10e+01 ... (remaining 14434 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.72: 5566 17.72 - 35.45: 696 35.45 - 53.17: 177 53.17 - 70.89: 34 70.89 - 88.62: 10 Dihedral angle restraints: 6483 sinusoidal: 2621 harmonic: 3862 Sorted by residual: dihedral pdb=" CB CYS A 326 " pdb=" SG CYS A 326 " pdb=" SG CYS A 337 " pdb=" CB CYS A 337 " ideal model delta sinusoidal sigma weight residual -86.00 -155.54 69.54 1 1.00e+01 1.00e-02 6.24e+01 dihedral pdb=" CB CYS B 48 " pdb=" SG CYS B 48 " pdb=" SG CYS B 64 " pdb=" CB CYS B 64 " ideal model delta sinusoidal sigma weight residual 93.00 147.44 -54.44 1 1.00e+01 1.00e-02 4.02e+01 dihedral pdb=" CB CYS B 119 " pdb=" SG CYS B 119 " pdb=" SG CYS B 133 " pdb=" CB CYS B 133 " ideal model delta sinusoidal sigma weight residual 93.00 41.30 51.70 1 1.00e+01 1.00e-02 3.65e+01 ... (remaining 6480 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 1200 0.049 - 0.097: 287 0.097 - 0.146: 88 0.146 - 0.195: 2 0.195 - 0.243: 1 Chirality restraints: 1578 Sorted by residual: chirality pdb=" CA ASP D 176 " pdb=" N ASP D 176 " pdb=" C ASP D 176 " pdb=" CB ASP D 176 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.48e+00 chirality pdb=" CA TYR A 286 " pdb=" N TYR A 286 " pdb=" C TYR A 286 " pdb=" CB TYR A 286 " both_signs ideal model delta sigma weight residual False 2.51 2.32 0.19 2.00e-01 2.50e+01 9.40e-01 chirality pdb=" CA ILE A 122 " pdb=" N ILE A 122 " pdb=" C ILE A 122 " pdb=" CB ILE A 122 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.85e-01 ... (remaining 1575 not shown) Planarity restraints: 1859 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASN B 218 " 0.009 2.00e-02 2.50e+03 1.85e-02 3.43e+00 pdb=" C ASN B 218 " -0.032 2.00e-02 2.50e+03 pdb=" O ASN B 218 " 0.012 2.00e-02 2.50e+03 pdb=" N TYR B 219 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 322 " -0.009 2.00e-02 2.50e+03 1.30e-02 3.37e+00 pdb=" CG TYR A 322 " 0.013 2.00e-02 2.50e+03 pdb=" CD1 TYR A 322 " -0.017 2.00e-02 2.50e+03 pdb=" CD2 TYR A 322 " -0.000 2.00e-02 2.50e+03 pdb=" CE1 TYR A 322 " 0.017 2.00e-02 2.50e+03 pdb=" CE2 TYR A 322 " 0.000 2.00e-02 2.50e+03 pdb=" CZ TYR A 322 " 0.014 2.00e-02 2.50e+03 pdb=" OH TYR A 322 " -0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 287 " 0.136 9.50e-02 1.11e+02 6.15e-02 2.96e+00 pdb=" NE ARG A 287 " -0.013 2.00e-02 2.50e+03 pdb=" CZ ARG A 287 " 0.013 2.00e-02 2.50e+03 pdb=" NH1 ARG A 287 " -0.006 2.00e-02 2.50e+03 pdb=" NH2 ARG A 287 " 0.000 2.00e-02 2.50e+03 ... (remaining 1856 not shown) Histogram of nonbonded interaction distances: 2.13 - 2.68: 338 2.68 - 3.24: 10302 3.24 - 3.79: 15786 3.79 - 4.35: 21649 4.35 - 4.90: 35338 Nonbonded interactions: 83413 Sorted by model distance: nonbonded pdb=" OH TYR C 53 " pdb=" O VAL D 129 " model vdw 2.129 3.040 nonbonded pdb=" OE1 GLU C 101 " pdb=" OH TYR C 191 " model vdw 2.211 3.040 nonbonded pdb=" N GLU C 141 " pdb=" OE1 GLU C 141 " model vdw 2.230 3.120 nonbonded pdb=" O VAL A 295 " pdb=" NZ LYS A 309 " model vdw 2.231 3.120 nonbonded pdb=" O ALA A 586 " pdb=" OG1 THR A 600 " model vdw 2.250 3.040 ... (remaining 83408 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.010 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.440 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 26.080 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.810 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7346 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 10716 Z= 0.128 Angle : 0.715 13.889 14505 Z= 0.368 Chirality : 0.045 0.243 1578 Planarity : 0.004 0.062 1859 Dihedral : 16.552 88.618 3910 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 8.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.80 % Favored : 92.20 % Rotamer: Outliers : 3.94 % Allowed : 27.41 % Favored : 68.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.84 (0.23), residues: 1295 helix: -1.20 (0.54), residues: 84 sheet: -0.60 (0.25), residues: 449 loop : -1.65 (0.22), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 87 HIS 0.003 0.001 HIS D 232 PHE 0.013 0.001 PHE B 307 TYR 0.026 0.001 TYR A 286 ARG 0.016 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.25471 ( 333) hydrogen bonds : angle 9.46909 ( 861) SS BOND : bond 0.00246 ( 33) SS BOND : angle 0.90627 ( 66) covalent geometry : bond 0.00290 (10683) covalent geometry : angle 0.71399 (14439) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 129 time to evaluate : 1.196 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 435 LYS cc_start: 0.8849 (mmmm) cc_final: 0.8641 (mmtt) REVERT: B 236 ASP cc_start: 0.7540 (m-30) cc_final: 0.7317 (p0) REVERT: B 276 ASP cc_start: 0.8624 (m-30) cc_final: 0.8328 (p0) REVERT: B 358 TYR cc_start: 0.7614 (t80) cc_final: 0.7347 (t80) REVERT: C 49 TYR cc_start: 0.8419 (m-10) cc_final: 0.8158 (m-10) REVERT: C 72 ARG cc_start: 0.8622 (ttp80) cc_final: 0.8335 (ttp80) REVERT: C 101 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7708 (mm-30) REVERT: C 160 ARG cc_start: 0.7832 (OUTLIER) cc_final: 0.7371 (ttm-80) REVERT: C 187 LYS cc_start: 0.9451 (mmmm) cc_final: 0.9146 (mmmm) REVERT: D 31 GLN cc_start: 0.8319 (mm-40) cc_final: 0.8036 (mm110) REVERT: D 63 LYS cc_start: 0.6638 (tptp) cc_final: 0.6336 (tptp) REVERT: D 140 GLU cc_start: 0.7288 (pp20) cc_final: 0.6913 (pp20) outliers start: 47 outliers final: 32 residues processed: 168 average time/residue: 0.2515 time to fit residues: 58.5716 Evaluate side-chains 138 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 105 time to evaluate : 1.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 282 CYS Chi-restraints excluded: chain A residue 475 VAL Chi-restraints excluded: chain A residue 568 SER Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 145 ASN Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 300 PHE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 334 LYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 37 THR Chi-restraints excluded: chain C residue 57 SER Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 195 SER Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain D residue 38 SER Chi-restraints excluded: chain D residue 57 VAL Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 97 THR Chi-restraints excluded: chain D residue 120 VAL Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 185 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 108 optimal weight: 1.9990 chunk 97 optimal weight: 2.9990 chunk 54 optimal weight: 6.9990 chunk 33 optimal weight: 0.4980 chunk 65 optimal weight: 0.9980 chunk 52 optimal weight: 4.9990 chunk 101 optimal weight: 1.9990 chunk 39 optimal weight: 2.9990 chunk 61 optimal weight: 1.9990 chunk 75 optimal weight: 0.6980 chunk 117 optimal weight: 3.9990 overall best weight: 1.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 ASN A 358 ASN A 459 ASN B 134 HIS B 139 ASN B 191 ASN B 240 HIS B 308 ASN C 70 GLN C 217 GLN D 59 GLN D 203 GLN D 232 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.109145 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3710 r_free = 0.3710 target = 0.084998 restraints weight = 28965.521| |-----------------------------------------------------------------------------| r_work (start): 0.3673 rms_B_bonded: 4.38 r_work: 0.3520 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.3520 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7579 moved from start: 0.1572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 10716 Z= 0.194 Angle : 0.663 9.222 14505 Z= 0.351 Chirality : 0.045 0.184 1578 Planarity : 0.004 0.044 1859 Dihedral : 7.202 54.042 1469 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.95 % Favored : 94.05 % Rotamer: Outliers : 4.95 % Allowed : 23.81 % Favored : 71.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.23), residues: 1295 helix: -1.08 (0.56), residues: 81 sheet: -0.40 (0.25), residues: 451 loop : -1.54 (0.22), residues: 763 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 208 HIS 0.004 0.001 HIS D 196 PHE 0.019 0.002 PHE A 221 TYR 0.017 0.002 TYR A 286 ARG 0.005 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.04357 ( 333) hydrogen bonds : angle 6.87845 ( 861) SS BOND : bond 0.00555 ( 33) SS BOND : angle 0.97602 ( 66) covalent geometry : bond 0.00436 (10683) covalent geometry : angle 0.66091 (14439) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 122 time to evaluate : 1.301 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 71 THR cc_start: 0.7685 (m) cc_final: 0.7480 (p) REVERT: A 279 LYS cc_start: 0.7524 (mttt) cc_final: 0.7139 (ttmt) REVERT: A 287 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.8012 (ttp80) REVERT: A 307 THR cc_start: 0.7373 (m) cc_final: 0.7144 (t) REVERT: A 435 LYS cc_start: 0.8736 (mmmm) cc_final: 0.8402 (mmtt) REVERT: A 564 GLU cc_start: 0.8125 (mp0) cc_final: 0.7588 (mp0) REVERT: B 276 ASP cc_start: 0.8845 (m-30) cc_final: 0.8470 (p0) REVERT: B 334 LYS cc_start: 0.9268 (OUTLIER) cc_final: 0.8617 (tptp) REVERT: B 336 ASP cc_start: 0.8128 (t0) cc_final: 0.7827 (t0) REVERT: C 109 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7225 (ttt90) REVERT: C 161 GLU cc_start: 0.8145 (tp30) cc_final: 0.7938 (mp0) REVERT: C 187 LYS cc_start: 0.9502 (mmmm) cc_final: 0.9252 (mmmm) REVERT: C 193 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.8095 (tt) REVERT: D 31 GLN cc_start: 0.8493 (mm-40) cc_final: 0.8156 (mm110) REVERT: D 63 LYS cc_start: 0.6721 (tptp) cc_final: 0.6358 (tptp) REVERT: D 140 GLU cc_start: 0.7630 (pp20) cc_final: 0.7386 (pp20) REVERT: D 203 GLN cc_start: 0.7786 (mt0) cc_final: 0.7478 (mp10) outliers start: 59 outliers final: 32 residues processed: 170 average time/residue: 0.2310 time to fit residues: 54.8131 Evaluate side-chains 140 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 104 time to evaluate : 1.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 160 GLU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 282 CYS Chi-restraints excluded: chain A residue 287 ARG Chi-restraints excluded: chain A residue 406 SER Chi-restraints excluded: chain A residue 568 SER Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 625 CYS Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 284 SER Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 334 LYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 28 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 38 SER Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 8 optimal weight: 2.9990 chunk 57 optimal weight: 5.9990 chunk 100 optimal weight: 10.0000 chunk 26 optimal weight: 3.9990 chunk 60 optimal weight: 0.7980 chunk 44 optimal weight: 2.9990 chunk 62 optimal weight: 0.7980 chunk 119 optimal weight: 1.9990 chunk 99 optimal weight: 4.9990 chunk 3 optimal weight: 1.9990 chunk 35 optimal weight: 1.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 103 GLN ** A 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 243 GLN A 359 ASN ** D 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4104 r_free = 0.4104 target = 0.106972 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.082798 restraints weight = 29723.613| |-----------------------------------------------------------------------------| r_work (start): 0.3629 rms_B_bonded: 4.40 r_work: 0.3477 rms_B_bonded: 4.67 restraints_weight: 0.5000 r_work (final): 0.3477 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7614 moved from start: 0.2251 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 10716 Z= 0.223 Angle : 0.653 9.471 14505 Z= 0.346 Chirality : 0.045 0.214 1578 Planarity : 0.004 0.045 1859 Dihedral : 6.679 53.450 1448 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.80 % Favored : 93.20 % Rotamer: Outliers : 5.62 % Allowed : 23.89 % Favored : 70.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.66 (0.23), residues: 1295 helix: -1.01 (0.56), residues: 80 sheet: -0.48 (0.25), residues: 447 loop : -1.52 (0.21), residues: 768 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP C 52 HIS 0.005 0.001 HIS A 357 PHE 0.017 0.002 PHE C 157 TYR 0.017 0.002 TYR C 49 ARG 0.004 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.04004 ( 333) hydrogen bonds : angle 6.56999 ( 861) SS BOND : bond 0.00470 ( 33) SS BOND : angle 1.06599 ( 66) covalent geometry : bond 0.00500 (10683) covalent geometry : angle 0.65069 (14439) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 174 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 107 time to evaluate : 1.225 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 71 THR cc_start: 0.7653 (m) cc_final: 0.7371 (p) REVERT: A 287 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.8051 (ttp80) REVERT: A 435 LYS cc_start: 0.8829 (mmmm) cc_final: 0.8492 (mmtt) REVERT: A 564 GLU cc_start: 0.8168 (mp0) cc_final: 0.7605 (mp0) REVERT: B 131 MET cc_start: 0.7954 (OUTLIER) cc_final: 0.5954 (ppp) REVERT: B 276 ASP cc_start: 0.8900 (m-30) cc_final: 0.8453 (p0) REVERT: B 336 ASP cc_start: 0.8130 (t0) cc_final: 0.7883 (t0) REVERT: C 109 ARG cc_start: 0.8620 (OUTLIER) cc_final: 0.7338 (ttt90) REVERT: C 185 ASP cc_start: 0.7823 (t0) cc_final: 0.7550 (t0) REVERT: C 193 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8082 (tt) REVERT: D 31 GLN cc_start: 0.8532 (mm-40) cc_final: 0.8240 (mm110) REVERT: D 46 PHE cc_start: 0.7396 (OUTLIER) cc_final: 0.6598 (m-10) REVERT: D 63 LYS cc_start: 0.6739 (tptp) cc_final: 0.6369 (tptp) REVERT: D 140 GLU cc_start: 0.7688 (pp20) cc_final: 0.7477 (pp20) REVERT: D 195 VAL cc_start: 0.8416 (OUTLIER) cc_final: 0.8062 (t) outliers start: 67 outliers final: 43 residues processed: 162 average time/residue: 0.2365 time to fit residues: 53.8834 Evaluate side-chains 145 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 96 time to evaluate : 1.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 144 GLN Chi-restraints excluded: chain A residue 148 ILE Chi-restraints excluded: chain A residue 160 GLU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 282 CYS Chi-restraints excluded: chain A residue 287 ARG Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 568 SER Chi-restraints excluded: chain A residue 598 LEU Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 145 ASN Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 69 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 170 LEU Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Chi-restraints excluded: chain D residue 191 LEU Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 201 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 66 optimal weight: 4.9990 chunk 77 optimal weight: 3.9990 chunk 33 optimal weight: 2.9990 chunk 43 optimal weight: 0.9980 chunk 103 optimal weight: 7.9990 chunk 80 optimal weight: 0.7980 chunk 87 optimal weight: 0.7980 chunk 31 optimal weight: 2.9990 chunk 39 optimal weight: 0.0170 chunk 79 optimal weight: 0.0870 chunk 24 optimal weight: 8.9990 overall best weight: 0.5396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 GLN A 575 GLN D 196 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4146 r_free = 0.4146 target = 0.109296 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.085715 restraints weight = 29555.210| |-----------------------------------------------------------------------------| r_work (start): 0.3689 rms_B_bonded: 4.44 r_work: 0.3540 rms_B_bonded: 4.72 restraints_weight: 0.5000 r_work (final): 0.3540 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7550 moved from start: 0.2343 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 10716 Z= 0.123 Angle : 0.591 10.243 14505 Z= 0.309 Chirality : 0.044 0.168 1578 Planarity : 0.003 0.048 1859 Dihedral : 6.193 58.428 1441 Min Nonbonded Distance : 2.569 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 5.53 % Allowed : 24.90 % Favored : 69.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.46 (0.23), residues: 1295 helix: -0.93 (0.56), residues: 80 sheet: -0.36 (0.25), residues: 451 loop : -1.38 (0.22), residues: 764 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 87 HIS 0.004 0.001 HIS A 645 PHE 0.017 0.001 PHE C 157 TYR 0.011 0.001 TYR C 53 ARG 0.005 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.03211 ( 333) hydrogen bonds : angle 6.05360 ( 861) SS BOND : bond 0.00255 ( 33) SS BOND : angle 0.79524 ( 66) covalent geometry : bond 0.00276 (10683) covalent geometry : angle 0.59035 (14439) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 118 time to evaluate : 1.303 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 71 THR cc_start: 0.7541 (m) cc_final: 0.7254 (p) REVERT: A 287 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.7951 (ttp80) REVERT: A 345 LYS cc_start: 0.8178 (OUTLIER) cc_final: 0.7674 (mtpp) REVERT: A 435 LYS cc_start: 0.8744 (mmmm) cc_final: 0.8411 (mmtt) REVERT: A 564 GLU cc_start: 0.8210 (mp0) cc_final: 0.7823 (mp0) REVERT: B 276 ASP cc_start: 0.8862 (m-30) cc_final: 0.8443 (p0) REVERT: B 281 GLN cc_start: 0.7815 (tt0) cc_final: 0.7614 (tt0) REVERT: C 104 TYR cc_start: 0.8576 (m-80) cc_final: 0.8355 (m-80) REVERT: C 109 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7282 (ttt90) REVERT: C 160 ARG cc_start: 0.8481 (ttm-80) cc_final: 0.8266 (ttm-80) REVERT: C 161 GLU cc_start: 0.8156 (tp30) cc_final: 0.7936 (mp0) REVERT: C 185 ASP cc_start: 0.7798 (t0) cc_final: 0.7495 (t0) REVERT: C 193 LEU cc_start: 0.8486 (OUTLIER) cc_final: 0.8111 (tt) REVERT: D 31 GLN cc_start: 0.8507 (mm-40) cc_final: 0.8230 (mm110) REVERT: D 63 LYS cc_start: 0.6581 (tptp) cc_final: 0.6278 (tptp) REVERT: D 140 GLU cc_start: 0.7696 (pp20) cc_final: 0.7461 (pp20) REVERT: D 195 VAL cc_start: 0.8369 (OUTLIER) cc_final: 0.8038 (t) outliers start: 66 outliers final: 35 residues processed: 175 average time/residue: 0.2325 time to fit residues: 56.8116 Evaluate side-chains 144 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 104 time to evaluate : 1.278 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 144 GLN Chi-restraints excluded: chain A residue 147 HIS Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 287 ARG Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 568 SER Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 191 LEU Chi-restraints excluded: chain D residue 195 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 119 optimal weight: 2.9990 chunk 18 optimal weight: 0.3980 chunk 42 optimal weight: 0.7980 chunk 91 optimal weight: 1.9990 chunk 100 optimal weight: 6.9990 chunk 96 optimal weight: 0.5980 chunk 63 optimal weight: 2.9990 chunk 67 optimal weight: 1.9990 chunk 111 optimal weight: 1.9990 chunk 62 optimal weight: 0.9990 chunk 7 optimal weight: 4.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 323 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4124 r_free = 0.4124 target = 0.107974 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.084477 restraints weight = 29398.950| |-----------------------------------------------------------------------------| r_work (start): 0.3665 rms_B_bonded: 4.37 r_work: 0.3513 rms_B_bonded: 4.69 restraints_weight: 0.5000 r_work (final): 0.3513 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7547 moved from start: 0.2534 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 10716 Z= 0.159 Angle : 0.612 9.969 14505 Z= 0.320 Chirality : 0.044 0.187 1578 Planarity : 0.004 0.070 1859 Dihedral : 5.908 54.540 1438 Min Nonbonded Distance : 2.345 Molprobity Statistics. All-atom Clashscore : 10.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.79 % Favored : 94.21 % Rotamer: Outliers : 5.45 % Allowed : 25.40 % Favored : 69.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.23), residues: 1295 helix: -0.63 (0.60), residues: 74 sheet: -0.36 (0.25), residues: 463 loop : -1.33 (0.22), residues: 758 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 52 HIS 0.003 0.001 HIS A 645 PHE 0.012 0.001 PHE A 621 TYR 0.011 0.001 TYR C 53 ARG 0.005 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.03301 ( 333) hydrogen bonds : angle 6.04146 ( 861) SS BOND : bond 0.00359 ( 33) SS BOND : angle 0.96482 ( 66) covalent geometry : bond 0.00358 (10683) covalent geometry : angle 0.60974 (14439) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 106 time to evaluate : 1.180 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 144 GLN cc_start: 0.5538 (OUTLIER) cc_final: 0.4983 (mt0) REVERT: A 287 ARG cc_start: 0.8644 (OUTLIER) cc_final: 0.7968 (ttp80) REVERT: A 345 LYS cc_start: 0.8338 (OUTLIER) cc_final: 0.7861 (mtpp) REVERT: A 435 LYS cc_start: 0.8786 (mmmm) cc_final: 0.8450 (mmtt) REVERT: A 564 GLU cc_start: 0.8132 (mp0) cc_final: 0.7663 (mp0) REVERT: B 131 MET cc_start: 0.7842 (OUTLIER) cc_final: 0.6075 (ppp) REVERT: B 276 ASP cc_start: 0.8880 (m-30) cc_final: 0.8431 (p0) REVERT: C 104 TYR cc_start: 0.8585 (m-80) cc_final: 0.8317 (m-80) REVERT: C 109 ARG cc_start: 0.8491 (OUTLIER) cc_final: 0.7325 (ttt90) REVERT: C 160 ARG cc_start: 0.8465 (ttm-80) cc_final: 0.7936 (ttm-80) REVERT: C 185 ASP cc_start: 0.7714 (t0) cc_final: 0.7298 (t0) REVERT: C 193 LEU cc_start: 0.8472 (OUTLIER) cc_final: 0.8099 (tt) REVERT: D 31 GLN cc_start: 0.8501 (mm-40) cc_final: 0.8222 (mm110) REVERT: D 46 PHE cc_start: 0.7413 (OUTLIER) cc_final: 0.6612 (m-10) REVERT: D 63 LYS cc_start: 0.6600 (tptp) cc_final: 0.6346 (tptp) REVERT: D 140 GLU cc_start: 0.7736 (pp20) cc_final: 0.7497 (pp20) REVERT: D 195 VAL cc_start: 0.8389 (OUTLIER) cc_final: 0.8045 (t) outliers start: 65 outliers final: 42 residues processed: 163 average time/residue: 0.2392 time to fit residues: 54.0135 Evaluate side-chains 152 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 102 time to evaluate : 1.173 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 144 GLN Chi-restraints excluded: chain A residue 147 HIS Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 168 THR Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 287 ARG Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 323 ASN Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 567 ARG Chi-restraints excluded: chain A residue 568 SER Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 133 CYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 210 TYR Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Chi-restraints excluded: chain D residue 195 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 16 optimal weight: 0.5980 chunk 115 optimal weight: 0.6980 chunk 94 optimal weight: 3.9990 chunk 120 optimal weight: 7.9990 chunk 106 optimal weight: 0.9990 chunk 74 optimal weight: 0.5980 chunk 89 optimal weight: 0.7980 chunk 69 optimal weight: 0.0070 chunk 99 optimal weight: 1.9990 chunk 110 optimal weight: 0.6980 chunk 128 optimal weight: 2.9990 overall best weight: 0.5198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 144 GLN ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4155 r_free = 0.4155 target = 0.109864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3738 r_free = 0.3738 target = 0.086234 restraints weight = 29611.178| |-----------------------------------------------------------------------------| r_work (start): 0.3698 rms_B_bonded: 4.44 r_work: 0.3548 rms_B_bonded: 4.75 restraints_weight: 0.5000 r_work (final): 0.3548 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.2667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 10716 Z= 0.120 Angle : 0.591 10.354 14505 Z= 0.307 Chirality : 0.044 0.169 1578 Planarity : 0.004 0.058 1859 Dihedral : 5.674 53.807 1438 Min Nonbonded Distance : 2.472 Molprobity Statistics. All-atom Clashscore : 8.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 5.11 % Allowed : 25.82 % Favored : 69.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.27 (0.23), residues: 1295 helix: -0.61 (0.60), residues: 74 sheet: -0.24 (0.26), residues: 461 loop : -1.27 (0.22), residues: 760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 87 HIS 0.003 0.001 HIS D 232 PHE 0.035 0.001 PHE A 221 TYR 0.011 0.001 TYR A 322 ARG 0.006 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.02979 ( 333) hydrogen bonds : angle 5.76802 ( 861) SS BOND : bond 0.00310 ( 33) SS BOND : angle 0.81793 ( 66) covalent geometry : bond 0.00269 (10683) covalent geometry : angle 0.58963 (14439) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 115 time to evaluate : 1.200 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 91 MET cc_start: 0.8335 (mmt) cc_final: 0.8132 (mmm) REVERT: A 147 HIS cc_start: 0.7948 (OUTLIER) cc_final: 0.6930 (m90) REVERT: A 269 LYS cc_start: 0.8956 (mtmt) cc_final: 0.8740 (ttmm) REVERT: A 287 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.7807 (ttp80) REVERT: A 345 LYS cc_start: 0.8343 (OUTLIER) cc_final: 0.7924 (mtpt) REVERT: A 435 LYS cc_start: 0.8752 (mmmm) cc_final: 0.8400 (mmtt) REVERT: A 564 GLU cc_start: 0.8181 (mp0) cc_final: 0.7815 (mp0) REVERT: A 654 ARG cc_start: 0.8086 (tpm170) cc_final: 0.7602 (tpm170) REVERT: B 43 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8764 (tmtt) REVERT: B 108 TYR cc_start: 0.8276 (m-80) cc_final: 0.8073 (m-80) REVERT: B 131 MET cc_start: 0.7760 (OUTLIER) cc_final: 0.6056 (ppp) REVERT: B 276 ASP cc_start: 0.8876 (m-30) cc_final: 0.8453 (p0) REVERT: B 334 LYS cc_start: 0.9150 (mmmt) cc_final: 0.8893 (tptp) REVERT: C 104 TYR cc_start: 0.8599 (m-80) cc_final: 0.8370 (m-80) REVERT: C 109 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.7255 (ttt90) REVERT: C 185 ASP cc_start: 0.7628 (t0) cc_final: 0.7212 (t0) REVERT: C 187 LYS cc_start: 0.9063 (ttpp) cc_final: 0.8729 (pptt) REVERT: C 193 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8099 (tt) REVERT: D 31 GLN cc_start: 0.8515 (mm-40) cc_final: 0.8259 (mm110) REVERT: D 46 PHE cc_start: 0.7337 (OUTLIER) cc_final: 0.6420 (m-10) REVERT: D 63 LYS cc_start: 0.6545 (tptp) cc_final: 0.6262 (tptp) REVERT: D 140 GLU cc_start: 0.7735 (pp20) cc_final: 0.7493 (pp20) REVERT: D 195 VAL cc_start: 0.8432 (OUTLIER) cc_final: 0.8110 (t) outliers start: 61 outliers final: 38 residues processed: 167 average time/residue: 0.2557 time to fit residues: 58.2780 Evaluate side-chains 154 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 107 time to evaluate : 1.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 144 GLN Chi-restraints excluded: chain A residue 147 HIS Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 224 ILE Chi-restraints excluded: chain A residue 287 ARG Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 43 LYS Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 133 CYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 210 TYR Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 191 LEU Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 228 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 112 optimal weight: 0.9980 chunk 41 optimal weight: 1.9990 chunk 3 optimal weight: 2.9990 chunk 116 optimal weight: 2.9990 chunk 76 optimal weight: 0.5980 chunk 49 optimal weight: 2.9990 chunk 57 optimal weight: 0.9980 chunk 43 optimal weight: 0.9990 chunk 123 optimal weight: 3.9990 chunk 120 optimal weight: 0.8980 chunk 97 optimal weight: 1.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 228 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4135 r_free = 0.4135 target = 0.108617 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.084857 restraints weight = 30156.907| |-----------------------------------------------------------------------------| r_work (start): 0.3670 rms_B_bonded: 4.50 r_work: 0.3518 rms_B_bonded: 4.77 restraints_weight: 0.5000 r_work (final): 0.3518 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.2802 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 10716 Z= 0.153 Angle : 0.607 10.079 14505 Z= 0.315 Chirality : 0.044 0.202 1578 Planarity : 0.004 0.055 1859 Dihedral : 5.585 52.078 1435 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 5.20 % Allowed : 26.49 % Favored : 68.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.23), residues: 1295 helix: -0.58 (0.60), residues: 74 sheet: -0.24 (0.26), residues: 461 loop : -1.26 (0.22), residues: 760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 52 HIS 0.003 0.001 HIS A 142 PHE 0.041 0.001 PHE A 221 TYR 0.014 0.001 TYR A 382 ARG 0.007 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.03156 ( 333) hydrogen bonds : angle 5.80604 ( 861) SS BOND : bond 0.00352 ( 33) SS BOND : angle 0.82215 ( 66) covalent geometry : bond 0.00347 (10683) covalent geometry : angle 0.60596 (14439) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 109 time to evaluate : 1.720 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 269 LYS cc_start: 0.8757 (mtmt) cc_final: 0.8537 (mtmm) REVERT: A 287 ARG cc_start: 0.8644 (OUTLIER) cc_final: 0.7957 (ttp80) REVERT: A 345 LYS cc_start: 0.8510 (OUTLIER) cc_final: 0.7948 (mtpp) REVERT: A 435 LYS cc_start: 0.8785 (mmmm) cc_final: 0.8416 (mmtt) REVERT: A 564 GLU cc_start: 0.8189 (mp0) cc_final: 0.7555 (mp0) REVERT: A 575 GLN cc_start: 0.7944 (mm110) cc_final: 0.7719 (tm-30) REVERT: A 654 ARG cc_start: 0.8191 (tpm170) cc_final: 0.7705 (tpm170) REVERT: B 43 LYS cc_start: 0.9051 (OUTLIER) cc_final: 0.8761 (tmtt) REVERT: B 108 TYR cc_start: 0.8263 (m-80) cc_final: 0.8038 (m-80) REVERT: B 131 MET cc_start: 0.7853 (OUTLIER) cc_final: 0.6158 (ppp) REVERT: B 334 LYS cc_start: 0.9214 (mmmt) cc_final: 0.8970 (tptp) REVERT: C 104 TYR cc_start: 0.8607 (m-80) cc_final: 0.8379 (m-80) REVERT: C 109 ARG cc_start: 0.8483 (OUTLIER) cc_final: 0.7291 (ttt90) REVERT: C 160 ARG cc_start: 0.8422 (ttm-80) cc_final: 0.7976 (ttm-80) REVERT: C 185 ASP cc_start: 0.7628 (t0) cc_final: 0.7171 (t0) REVERT: C 187 LYS cc_start: 0.9084 (ttpp) cc_final: 0.8738 (pptt) REVERT: C 193 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8106 (tt) REVERT: D 31 GLN cc_start: 0.8547 (mm-40) cc_final: 0.8272 (mm110) REVERT: D 46 PHE cc_start: 0.7401 (OUTLIER) cc_final: 0.6566 (m-10) REVERT: D 63 LYS cc_start: 0.6590 (tptp) cc_final: 0.6354 (tptp) REVERT: D 140 GLU cc_start: 0.7755 (pp20) cc_final: 0.7495 (pp20) REVERT: D 177 TYR cc_start: 0.7150 (p90) cc_final: 0.6418 (p90) REVERT: D 195 VAL cc_start: 0.8422 (OUTLIER) cc_final: 0.8090 (t) outliers start: 62 outliers final: 45 residues processed: 162 average time/residue: 0.2763 time to fit residues: 61.2308 Evaluate side-chains 160 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 107 time to evaluate : 1.248 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 168 THR Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 287 ARG Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 325 LEU Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 567 ARG Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 43 LYS Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 133 CYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Chi-restraints excluded: chain D residue 191 LEU Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 228 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 18 optimal weight: 0.7980 chunk 6 optimal weight: 2.9990 chunk 59 optimal weight: 2.9990 chunk 105 optimal weight: 9.9990 chunk 11 optimal weight: 0.7980 chunk 43 optimal weight: 0.7980 chunk 86 optimal weight: 0.9980 chunk 72 optimal weight: 10.0000 chunk 84 optimal weight: 1.9990 chunk 80 optimal weight: 0.1980 chunk 97 optimal weight: 0.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4144 r_free = 0.4144 target = 0.109222 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3722 r_free = 0.3722 target = 0.085510 restraints weight = 29604.566| |-----------------------------------------------------------------------------| r_work (start): 0.3685 rms_B_bonded: 4.41 r_work: 0.3536 rms_B_bonded: 4.72 restraints_weight: 0.5000 r_work (final): 0.3536 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7552 moved from start: 0.2894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 10716 Z= 0.136 Angle : 0.606 10.203 14505 Z= 0.314 Chirality : 0.044 0.207 1578 Planarity : 0.004 0.052 1859 Dihedral : 5.528 50.804 1435 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 10.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.48 % Favored : 94.52 % Rotamer: Outliers : 4.95 % Allowed : 27.07 % Favored : 67.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.24 (0.23), residues: 1295 helix: -0.62 (0.60), residues: 74 sheet: -0.23 (0.26), residues: 461 loop : -1.24 (0.22), residues: 760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 52 HIS 0.003 0.001 HIS D 232 PHE 0.036 0.001 PHE A 221 TYR 0.013 0.001 TYR A 382 ARG 0.007 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.03030 ( 333) hydrogen bonds : angle 5.73372 ( 861) SS BOND : bond 0.00335 ( 33) SS BOND : angle 0.80803 ( 66) covalent geometry : bond 0.00309 (10683) covalent geometry : angle 0.60507 (14439) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 112 time to evaluate : 1.227 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 345 LYS cc_start: 0.8508 (OUTLIER) cc_final: 0.8006 (mtpp) REVERT: A 435 LYS cc_start: 0.8783 (mmmm) cc_final: 0.8436 (mmtt) REVERT: A 564 GLU cc_start: 0.8188 (mp0) cc_final: 0.7617 (mp0) REVERT: A 654 ARG cc_start: 0.8206 (tpm170) cc_final: 0.7713 (tpm170) REVERT: B 43 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8767 (tmtt) REVERT: B 108 TYR cc_start: 0.8264 (m-80) cc_final: 0.8042 (m-80) REVERT: B 131 MET cc_start: 0.7832 (OUTLIER) cc_final: 0.6148 (ppp) REVERT: B 334 LYS cc_start: 0.9231 (mmmt) cc_final: 0.8949 (tptp) REVERT: C 109 ARG cc_start: 0.8464 (OUTLIER) cc_final: 0.7283 (ttt90) REVERT: C 160 ARG cc_start: 0.8469 (ttm-80) cc_final: 0.8045 (ttm-80) REVERT: C 169 ASP cc_start: 0.9160 (m-30) cc_final: 0.8931 (m-30) REVERT: C 185 ASP cc_start: 0.7650 (t0) cc_final: 0.7210 (t0) REVERT: C 187 LYS cc_start: 0.9123 (ttpp) cc_final: 0.8768 (pptt) REVERT: C 193 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8150 (tt) REVERT: D 31 GLN cc_start: 0.8541 (mm-40) cc_final: 0.8269 (mm110) REVERT: D 46 PHE cc_start: 0.7424 (OUTLIER) cc_final: 0.6569 (m-10) REVERT: D 63 LYS cc_start: 0.6601 (tptp) cc_final: 0.6350 (tptp) REVERT: D 140 GLU cc_start: 0.7763 (pp20) cc_final: 0.7522 (pp20) REVERT: D 177 TYR cc_start: 0.7189 (p90) cc_final: 0.6449 (p90) REVERT: D 195 VAL cc_start: 0.8399 (OUTLIER) cc_final: 0.8083 (t) outliers start: 59 outliers final: 45 residues processed: 163 average time/residue: 0.2830 time to fit residues: 63.9268 Evaluate side-chains 157 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 105 time to evaluate : 1.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 168 THR Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 567 ARG Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 43 LYS Chi-restraints excluded: chain B residue 82 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 133 CYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 194 SER Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Chi-restraints excluded: chain D residue 191 LEU Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 228 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 84 optimal weight: 1.9990 chunk 66 optimal weight: 4.9990 chunk 21 optimal weight: 10.0000 chunk 17 optimal weight: 0.0670 chunk 107 optimal weight: 0.4980 chunk 10 optimal weight: 1.9990 chunk 52 optimal weight: 0.7980 chunk 67 optimal weight: 0.6980 chunk 0 optimal weight: 6.9990 chunk 110 optimal weight: 0.9990 chunk 128 optimal weight: 4.9990 overall best weight: 0.6120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 582 ASN C 68 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4151 r_free = 0.4151 target = 0.109556 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.085983 restraints weight = 29949.258| |-----------------------------------------------------------------------------| r_work (start): 0.3693 rms_B_bonded: 4.44 r_work: 0.3541 rms_B_bonded: 4.75 restraints_weight: 0.5000 r_work (final): 0.3541 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7540 moved from start: 0.2951 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 10716 Z= 0.130 Angle : 0.628 10.646 14505 Z= 0.322 Chirality : 0.044 0.201 1578 Planarity : 0.003 0.051 1859 Dihedral : 5.496 49.035 1435 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 9.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.87 % Favored : 94.13 % Rotamer: Outliers : 4.44 % Allowed : 27.75 % Favored : 67.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.23), residues: 1295 helix: -0.59 (0.60), residues: 74 sheet: -0.21 (0.26), residues: 461 loop : -1.19 (0.22), residues: 760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 52 HIS 0.003 0.001 HIS D 232 PHE 0.021 0.001 PHE A 219 TYR 0.012 0.001 TYR A 382 ARG 0.008 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.02954 ( 333) hydrogen bonds : angle 5.64451 ( 861) SS BOND : bond 0.00310 ( 33) SS BOND : angle 0.76785 ( 66) covalent geometry : bond 0.00296 (10683) covalent geometry : angle 0.62713 (14439) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 116 time to evaluate : 1.718 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 284 GLU cc_start: 0.7728 (pm20) cc_final: 0.7423 (pm20) REVERT: A 287 ARG cc_start: 0.8334 (ptp-170) cc_final: 0.7981 (ptp-170) REVERT: A 345 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.7997 (mtpp) REVERT: A 435 LYS cc_start: 0.8795 (mmmm) cc_final: 0.8432 (mmtt) REVERT: A 564 GLU cc_start: 0.8217 (mp0) cc_final: 0.7631 (mp0) REVERT: A 585 LYS cc_start: 0.8184 (OUTLIER) cc_final: 0.7737 (tptm) REVERT: A 654 ARG cc_start: 0.8199 (tpm170) cc_final: 0.7706 (tpm170) REVERT: B 43 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8771 (tmtt) REVERT: B 108 TYR cc_start: 0.8252 (m-80) cc_final: 0.8030 (m-80) REVERT: B 131 MET cc_start: 0.7795 (OUTLIER) cc_final: 0.6155 (ppp) REVERT: B 334 LYS cc_start: 0.9205 (mmmt) cc_final: 0.8928 (tptp) REVERT: C 72 ARG cc_start: 0.8964 (ttp80) cc_final: 0.8740 (ttp80) REVERT: C 100 ASP cc_start: 0.8416 (m-30) cc_final: 0.7318 (t0) REVERT: C 109 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7241 (ttt90) REVERT: C 160 ARG cc_start: 0.8482 (ttm-80) cc_final: 0.8042 (ttm-80) REVERT: C 169 ASP cc_start: 0.9172 (m-30) cc_final: 0.8943 (m-30) REVERT: C 185 ASP cc_start: 0.7697 (t0) cc_final: 0.7366 (t0) REVERT: C 193 LEU cc_start: 0.8486 (OUTLIER) cc_final: 0.8139 (tt) REVERT: D 31 GLN cc_start: 0.8548 (mm-40) cc_final: 0.8270 (mm110) REVERT: D 46 PHE cc_start: 0.7414 (OUTLIER) cc_final: 0.6534 (m-10) REVERT: D 63 LYS cc_start: 0.6563 (tptp) cc_final: 0.6316 (tptp) REVERT: D 140 GLU cc_start: 0.7758 (pp20) cc_final: 0.7523 (pp20) REVERT: D 177 TYR cc_start: 0.7230 (p90) cc_final: 0.6474 (p90) REVERT: D 195 VAL cc_start: 0.8436 (OUTLIER) cc_final: 0.8125 (t) outliers start: 53 outliers final: 41 residues processed: 162 average time/residue: 0.3119 time to fit residues: 68.6377 Evaluate side-chains 159 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 110 time to evaluate : 1.273 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 567 ARG Chi-restraints excluded: chain A residue 585 LYS Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 43 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 133 CYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 228 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 80 optimal weight: 4.9990 chunk 17 optimal weight: 1.9990 chunk 33 optimal weight: 1.9990 chunk 125 optimal weight: 0.7980 chunk 31 optimal weight: 3.9990 chunk 30 optimal weight: 3.9990 chunk 0 optimal weight: 9.9990 chunk 63 optimal weight: 0.9980 chunk 15 optimal weight: 0.6980 chunk 65 optimal weight: 0.7980 chunk 108 optimal weight: 0.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 575 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 = 0.4137 r_free = 0.4137 target = 0.108797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.084965 restraints weight = 29615.197| |-----------------------------------------------------------------------------| r_work (start): 0.3674 rms_B_bonded: 4.43 r_work: 0.3524 rms_B_bonded: 4.74 restraints_weight: 0.5000 r_work (final): 0.3524 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7571 moved from start: 0.3040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 10716 Z= 0.153 Angle : 0.642 10.080 14505 Z= 0.331 Chirality : 0.045 0.193 1578 Planarity : 0.004 0.076 1859 Dihedral : 5.510 47.275 1435 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.95 % Favored : 94.05 % Rotamer: Outliers : 4.27 % Allowed : 28.00 % Favored : 67.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.21 (0.23), residues: 1295 helix: -0.58 (0.61), residues: 74 sheet: -0.23 (0.26), residues: 459 loop : -1.19 (0.22), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 52 HIS 0.004 0.001 HIS D 232 PHE 0.039 0.002 PHE A 219 TYR 0.012 0.001 TYR A 286 ARG 0.004 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.03053 ( 333) hydrogen bonds : angle 5.68385 ( 861) SS BOND : bond 0.00351 ( 33) SS BOND : angle 0.82114 ( 66) covalent geometry : bond 0.00348 (10683) covalent geometry : angle 0.64139 (14439) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2590 Ramachandran restraints generated. 1295 Oldfield, 0 Emsley, 1295 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 159 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 108 time to evaluate : 2.226 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 284 GLU cc_start: 0.7747 (pm20) cc_final: 0.7393 (pm20) REVERT: A 287 ARG cc_start: 0.8359 (ptp-170) cc_final: 0.7991 (ptp-170) REVERT: A 345 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.8215 (mtpp) REVERT: A 435 LYS cc_start: 0.8819 (mmmm) cc_final: 0.8468 (mmtt) REVERT: A 564 GLU cc_start: 0.8234 (mp0) cc_final: 0.7674 (mp0) REVERT: A 585 LYS cc_start: 0.8221 (OUTLIER) cc_final: 0.7760 (tptp) REVERT: A 654 ARG cc_start: 0.8232 (tpm170) cc_final: 0.7742 (tpm170) REVERT: B 43 LYS cc_start: 0.9068 (OUTLIER) cc_final: 0.8775 (tmtt) REVERT: B 108 TYR cc_start: 0.8263 (m-80) cc_final: 0.8043 (m-80) REVERT: B 131 MET cc_start: 0.7826 (OUTLIER) cc_final: 0.6193 (ppp) REVERT: B 334 LYS cc_start: 0.9206 (mmmt) cc_final: 0.8924 (tptp) REVERT: C 100 ASP cc_start: 0.8401 (m-30) cc_final: 0.7347 (t0) REVERT: C 109 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7307 (ttt90) REVERT: C 160 ARG cc_start: 0.8480 (ttm-80) cc_final: 0.8022 (ttm-80) REVERT: C 169 ASP cc_start: 0.9221 (m-30) cc_final: 0.8996 (m-30) REVERT: C 185 ASP cc_start: 0.7726 (t0) cc_final: 0.7372 (t0) REVERT: C 193 LEU cc_start: 0.8499 (OUTLIER) cc_final: 0.8158 (tt) REVERT: D 31 GLN cc_start: 0.8563 (mm-40) cc_final: 0.8290 (mm110) REVERT: D 46 PHE cc_start: 0.7352 (OUTLIER) cc_final: 0.6434 (m-10) REVERT: D 63 LYS cc_start: 0.6673 (tptp) cc_final: 0.6450 (tptp) REVERT: D 140 GLU cc_start: 0.7796 (pp20) cc_final: 0.7542 (pp20) REVERT: D 177 TYR cc_start: 0.7222 (p90) cc_final: 0.6497 (p90) REVERT: D 195 VAL cc_start: 0.8413 (OUTLIER) cc_final: 0.8104 (t) outliers start: 51 outliers final: 42 residues processed: 153 average time/residue: 0.3437 time to fit residues: 74.4211 Evaluate side-chains 157 residues out of total 1193 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 107 time to evaluate : 2.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 94 CYS Chi-restraints excluded: chain A residue 116 THR Chi-restraints excluded: chain A residue 159 LEU Chi-restraints excluded: chain A residue 163 VAL Chi-restraints excluded: chain A residue 168 THR Chi-restraints excluded: chain A residue 217 CYS Chi-restraints excluded: chain A residue 275 ILE Chi-restraints excluded: chain A residue 293 CYS Chi-restraints excluded: chain A residue 308 CYS Chi-restraints excluded: chain A residue 312 LEU Chi-restraints excluded: chain A residue 345 LYS Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 408 GLU Chi-restraints excluded: chain A residue 567 ARG Chi-restraints excluded: chain A residue 585 LYS Chi-restraints excluded: chain A residue 621 PHE Chi-restraints excluded: chain A residue 632 PHE Chi-restraints excluded: chain A residue 645 HIS Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 43 LYS Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 131 MET Chi-restraints excluded: chain B residue 133 CYS Chi-restraints excluded: chain B residue 167 LEU Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 250 VAL Chi-restraints excluded: chain B residue 274 LEU Chi-restraints excluded: chain B residue 291 ILE Chi-restraints excluded: chain B residue 303 CYS Chi-restraints excluded: chain B residue 338 ASN Chi-restraints excluded: chain C residue 81 SER Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 109 ARG Chi-restraints excluded: chain C residue 127 THR Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 193 LEU Chi-restraints excluded: chain C residue 214 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 PHE Chi-restraints excluded: chain D residue 46 PHE Chi-restraints excluded: chain D residue 173 LEU Chi-restraints excluded: chain D residue 180 GLU Chi-restraints excluded: chain D residue 183 THR Chi-restraints excluded: chain D residue 191 LEU Chi-restraints excluded: chain D residue 195 VAL Chi-restraints excluded: chain D residue 201 VAL Chi-restraints excluded: chain D residue 228 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 117 optimal weight: 1.9990 chunk 30 optimal weight: 0.1980 chunk 118 optimal weight: 0.9980 chunk 123 optimal weight: 10.0000 chunk 39 optimal weight: 0.9990 chunk 62 optimal weight: 2.9990 chunk 103 optimal weight: 0.0570 chunk 28 optimal weight: 8.9990 chunk 20 optimal weight: 0.9980 chunk 52 optimal weight: 4.9990 chunk 82 optimal weight: 2.9990 overall best weight: 0.6500 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4151 r_free = 0.4151 target = 0.109574 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.085826 restraints weight = 29496.875| |-----------------------------------------------------------------------------| r_work (start): 0.3690 rms_B_bonded: 4.44 r_work: 0.3542 rms_B_bonded: 4.75 restraints_weight: 0.5000 r_work (final): 0.3542 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7544 moved from start: 0.3116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 10716 Z= 0.133 Angle : 0.635 10.253 14505 Z= 0.325 Chirality : 0.044 0.193 1578 Planarity : 0.004 0.071 1859 Dihedral : 5.438 46.042 1435 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 9.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.79 % Favored : 94.21 % Rotamer: Outliers : 4.11 % Allowed : 28.16 % Favored : 67.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 10.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.23), residues: 1295 helix: -0.61 (0.61), residues: 74 sheet: -0.21 (0.26), residues: 447 loop : -1.20 (0.22), residues: 774 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 52 HIS 0.004 0.001 HIS D 232 PHE 0.032 0.001 PHE A 219 TYR 0.012 0.001 TYR A 286 ARG 0.006 0.001 ARG B 339 Details of bonding type rmsd hydrogen bonds : bond 0.02931 ( 333) hydrogen bonds : angle 5.60315 ( 861) SS BOND : bond 0.00325 ( 33) SS BOND : angle 0.77366 ( 66) covalent geometry : bond 0.00303 (10683) covalent geometry : angle 0.63410 (14439) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7630.09 seconds wall clock time: 134 minutes 24.66 seconds (8064.66 seconds total)