Starting phenix.real_space_refine on Tue Jun 10 06:05:29 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8wej_37477/06_2025/8wej_37477.cif Found real_map, /net/cci-nas-00/data/ceres_data/8wej_37477/06_2025/8wej_37477.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.79 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8wej_37477/06_2025/8wej_37477.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8wej_37477/06_2025/8wej_37477.map" model { file = "/net/cci-nas-00/data/ceres_data/8wej_37477/06_2025/8wej_37477.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8wej_37477/06_2025/8wej_37477.cif" } resolution = 2.79 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= 0.016 sd= 0.086 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: 7 Type Number sf(0) Gaussians Fe 2 7.16 5 P 8 5.49 5 Mg 2 5.21 5 S 54 5.16 5 C 6905 2.51 5 N 1782 2.21 5 O 1906 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 10659 Number of models: 1 Model: "" Number of chains: 11 Chain: "A" Number of atoms: 1030 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1030 Classifications: {'peptide': 134} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 128} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 4549 Number of conformers: 1 Conformer: "" Number of residues, atoms: 569, 4549 Classifications: {'peptide': 569} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PCIS': 2, 'PTRANS': 20, 'TRANS': 546} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 74 Unresolved non-hydrogen dihedrals: 48 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 2, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 5, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 47 Chain: "C" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 67 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 8} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "D" Number of atoms: 1643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1643 Classifications: {'peptide': 219} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 6, 'TRANS': 212} Unresolved non-hydrogen bonds: 123 Unresolved non-hydrogen angles: 148 Unresolved non-hydrogen dihedrals: 105 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 12, 'ARG:plan': 1, 'TRP:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 82 Chain: "E" Number of atoms: 1328 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1328 Classifications: {'peptide': 178} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 11, 'TRANS': 166} Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 69 Unresolved non-hydrogen dihedrals: 51 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 4, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 32 Chain: "H" Number of atoms: 935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 935 Classifications: {'peptide': 119} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 5, 'TRANS': 113} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "L" Number of atoms: 818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 818 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 2, 'TRANS': 103} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 14 Planarities with less than four sites: {'GLU:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 13 Chain: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "B" Number of atoms: 216 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 216 Unusual residues: {' MG': 1, 'FDA': 1, 'HEM': 2, 'NAG': 2, 'NDP': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Time building chain proxies: 7.61, per 1000 atoms: 0.71 Number of scatterers: 10659 At special positions: 0 Unit cell: (91.492, 107.94, 185.04, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Fe 2 26.01 S 54 16.00 P 8 15.00 Mg 2 11.99 O 1906 8.00 N 1782 7.00 C 6905 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS B 244 " - pdb=" SG CYS B 257 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 96 " distance=2.02 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=2, symmetry=0 Links applied BETA1-4 " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " NAG-ASN " NAG B 603 " - " ASN B 132 " " NAG B 604 " - " ASN B 240 " " NAG F 1 " - " ASN B 149 " Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.89 Conformation dependent library (CDL) restraints added in 1.4 seconds 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2500 Finding SS restraints... Secondary structure from input PDB file: 55 helices and 12 sheets defined 50.4% alpha, 14.7% 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 6 through 31 Processing helix chain 'A' and resid 35 through 54 removed outlier: 4.021A pdb=" N GLY A 39 " --> pdb=" O GLN A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 69 through 78 removed outlier: 4.472A pdb=" N MET A 73 " --> pdb=" O GLY A 69 " (cutoff:3.500A) Processing helix chain 'A' and resid 81 through 86 Processing helix chain 'A' and resid 86 through 102 Proline residue: A 100 - end of helix Processing helix chain 'A' and resid 104 through 127 removed outlier: 4.207A pdb=" N LEU A 109 " --> pdb=" O LEU A 105 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N GLY A 110 " --> pdb=" O ALA A 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 33 removed outlier: 6.360A pdb=" N LEU B 10 " --> pdb=" O VAL B 6 " (cutoff:3.500A) removed outlier: 5.471A pdb=" N SER B 11 " --> pdb=" O ASN B 7 " (cutoff:3.500A) Processing helix chain 'B' and resid 36 through 38 No H-bonds generated for 'chain 'B' and resid 36 through 38' Processing helix chain 'B' and resid 39 through 47 Processing helix chain 'B' and resid 48 through 68 Proline residue: B 56 - end of helix removed outlier: 4.528A pdb=" N LEU B 68 " --> pdb=" O CYS B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 72 through 83 Processing helix chain 'B' and resid 87 through 94 removed outlier: 3.682A pdb=" N ARG B 91 " --> pdb=" O SER B 87 " (cutoff:3.500A) Processing helix chain 'B' and resid 96 through 131 Processing helix chain 'B' and resid 135 through 144 removed outlier: 3.884A pdb=" N LEU B 144 " --> pdb=" O ALA B 140 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 173 removed outlier: 3.521A pdb=" N LEU B 167 " --> pdb=" O PRO B 163 " (cutoff:3.500A) Processing helix chain 'B' and resid 173 through 193 Processing helix chain 'B' and resid 194 through 201 Processing helix chain 'B' and resid 201 through 210 Processing helix chain 'B' and resid 211 through 221 Processing helix chain 'B' and resid 232 through 239 Processing helix chain 'B' and resid 240 through 245 Processing helix chain 'B' and resid 247 through 251 Processing helix chain 'B' and resid 268 through 293 removed outlier: 4.569A pdb=" N GLY B 275 " --> pdb=" O LYS B 271 " (cutoff:3.500A) Proline residue: B 276 - end of helix Processing helix chain 'B' and resid 359 through 369 Processing helix chain 'B' and resid 378 through 382 Processing helix chain 'B' and resid 393 through 398 Processing helix chain 'B' and resid 413 through 428 Processing helix chain 'B' and resid 447 through 453 removed outlier: 3.594A pdb=" N ALA B 450 " --> pdb=" O ASP B 447 " (cutoff:3.500A) Processing helix chain 'B' and resid 454 through 468 Processing helix chain 'B' and resid 470 through 472 No H-bonds generated for 'chain 'B' and resid 470 through 472' Processing helix chain 'B' and resid 484 through 494 Processing helix chain 'B' and resid 515 through 527 Processing helix chain 'B' and resid 539 through 554 Processing helix chain 'D' and resid 2 through 19 Processing helix chain 'D' and resid 21 through 31 Processing helix chain 'D' and resid 36 through 50 Processing helix chain 'D' and resid 52 through 67 removed outlier: 3.672A pdb=" N LYS D 58 " --> pdb=" O THR D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 70 through 84 Processing helix chain 'D' and resid 86 through 100 Processing helix chain 'D' and resid 120 through 133 Processing helix chain 'D' and resid 136 through 149 removed outlier: 3.533A pdb=" N ALA D 140 " --> pdb=" O GLU D 136 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N SER D 149 " --> pdb=" O ALA D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 153 through 156 Processing helix chain 'D' and resid 157 through 167 removed outlier: 3.624A pdb=" N LYS D 161 " --> pdb=" O SER D 157 " (cutoff:3.500A) Processing helix chain 'D' and resid 186 through 191 removed outlier: 3.568A pdb=" N ALA D 191 " --> pdb=" O GLU D 187 " (cutoff:3.500A) Processing helix chain 'E' and resid 15 through 25 Processing helix chain 'E' and resid 61 through 65 Processing helix chain 'E' and resid 67 through 71 Processing helix chain 'E' and resid 86 through 96 removed outlier: 3.906A pdb=" N PHE E 90 " --> pdb=" O SER E 86 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ARG E 94 " --> pdb=" O PHE E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 96 through 105 Processing helix chain 'E' and resid 122 through 132 Processing helix chain 'E' and resid 138 through 149 Processing helix chain 'E' and resid 164 through 178 Processing helix chain 'H' and resid 62 through 65 Processing helix chain 'H' and resid 87 through 91 removed outlier: 3.529A pdb=" N THR H 91 " --> pdb=" O THR H 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 79 through 83 removed outlier: 3.877A pdb=" N ILE L 83 " --> pdb=" O GLN L 80 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 229 through 231 Processing sheet with id=AA2, first strand: chain 'B' and resid 351 through 356 removed outlier: 3.736A pdb=" N THR B 307 " --> pdb=" O HIS B 303 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N LYS B 313 " --> pdb=" O ILE B 297 " (cutoff:3.500A) removed outlier: 5.425A pdb=" N ILE B 297 " --> pdb=" O LYS B 313 " (cutoff:3.500A) removed outlier: 7.547A pdb=" N THR B 298 " --> pdb=" O SER D 207 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N SER D 207 " --> pdb=" O THR B 298 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N VAL B 300 " --> pdb=" O VAL D 205 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 338 through 341 removed outlier: 7.240A pdb=" N PHE B 326 " --> pdb=" O GLY B 389 " (cutoff:3.500A) removed outlier: 5.522A pdb=" N GLY B 389 " --> pdb=" O PHE B 326 " (cutoff:3.500A) removed outlier: 7.254A pdb=" N LYS B 328 " --> pdb=" O VAL B 387 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N VAL B 387 " --> pdb=" O LYS B 328 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 510 through 511 removed outlier: 7.109A pdb=" N LEU B 510 " --> pdb=" O TYR B 476 " (cutoff:3.500A) removed outlier: 6.035A pdb=" N ILE B 478 " --> pdb=" O LEU B 510 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N ILE B 439 " --> pdb=" O SER B 475 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N ASN B 477 " --> pdb=" O ILE B 439 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N PHE B 441 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N TYR B 479 " --> pdb=" O PHE B 441 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N TRP B 443 " --> pdb=" O TYR B 479 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N VAL B 403 " --> pdb=" O GLY B 533 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N PHE B 535 " --> pdb=" O VAL B 403 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N MET B 405 " --> pdb=" O PHE B 535 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N CYS B 537 " --> pdb=" O MET B 405 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL B 407 " --> pdb=" O CYS B 537 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 152 through 156 removed outlier: 5.957A pdb=" N GLY C 154 " --> pdb=" O MET E 45 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N MET E 45 " --> pdb=" O GLY C 154 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ASN E 43 " --> pdb=" O ILE C 156 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP E 38 " --> pdb=" O ASP E 57 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N GLN E 2 " --> pdb=" O ASN E 52 " (cutoff:3.500A) removed outlier: 7.158A pdb=" N GLY E 54 " --> pdb=" O GLN E 2 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N ILE E 4 " --> pdb=" O GLY E 54 " (cutoff:3.500A) removed outlier: 7.552A pdb=" N TRP E 56 " --> pdb=" O ILE E 4 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N CYS E 6 " --> pdb=" O TRP E 56 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N THR E 58 " --> pdb=" O CYS E 6 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N VAL E 8 " --> pdb=" O THR E 58 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS E 153 " --> pdb=" O ILE E 110 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 106 through 108 Processing sheet with id=AA7, first strand: chain 'H' and resid 4 through 7 Processing sheet with id=AA8, first strand: chain 'H' and resid 11 through 12 removed outlier: 3.654A pdb=" N LYS H 45 " --> pdb=" O PHE H 41 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'H' and resid 58 through 60 Processing sheet with id=AB1, first strand: chain 'L' and resid 4 through 6 Processing sheet with id=AB2, first strand: chain 'L' and resid 10 through 13 Processing sheet with id=AB3, first strand: chain 'L' and resid 53 through 54 removed outlier: 6.453A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) removed outlier: 4.840A pdb=" N TYR L 49 " --> pdb=" O LEU L 33 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N LEU L 33 " --> pdb=" O TYR L 49 " (cutoff:3.500A) 556 hydrogen bonds defined for protein. 1563 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: 3.57 Time building geometry restraints manager: 3.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.38: 3900 1.38 - 1.55: 6929 1.55 - 1.72: 34 1.72 - 1.90: 77 1.90 - 2.07: 8 Bond restraints: 10948 Sorted by residual: bond pdb=" C10 FDA B 607 " pdb=" C4X FDA B 607 " ideal model delta sigma weight residual 1.354 1.484 -0.130 2.00e-02 2.50e+03 4.24e+01 bond pdb=" C ASP D 34 " pdb=" O ASP D 34 " ideal model delta sigma weight residual 1.235 1.207 0.028 4.70e-03 4.53e+04 3.61e+01 bond pdb=" O2B NDP B 606 " pdb=" P2B NDP B 606 " ideal model delta sigma weight residual 1.833 1.614 0.219 3.80e-02 6.93e+02 3.33e+01 bond pdb=" C7 FDA B 607 " pdb=" C8 FDA B 607 " ideal model delta sigma weight residual 1.398 1.494 -0.096 2.00e-02 2.50e+03 2.32e+01 bond pdb=" C5X FDA B 607 " pdb=" C9A FDA B 607 " ideal model delta sigma weight residual 1.396 1.487 -0.091 2.00e-02 2.50e+03 2.09e+01 ... (remaining 10943 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.65: 14800 3.65 - 7.30: 140 7.30 - 10.94: 12 10.94 - 14.59: 2 14.59 - 18.24: 1 Bond angle restraints: 14955 Sorted by residual: angle pdb=" PA NDP B 606 " pdb=" O3 NDP B 606 " pdb=" PN NDP B 606 " ideal model delta sigma weight residual 107.74 122.27 -14.53 1.95e+00 2.62e-01 5.53e+01 angle pdb=" C5D NDP B 606 " pdb=" O5D NDP B 606 " pdb=" PN NDP B 606 " ideal model delta sigma weight residual 104.93 123.17 -18.24 2.66e+00 1.41e-01 4.71e+01 angle pdb=" C5B NDP B 606 " pdb=" O5B NDP B 606 " pdb=" PA NDP B 606 " ideal model delta sigma weight residual 103.84 115.17 -11.33 1.91e+00 2.73e-01 3.50e+01 angle pdb=" C2D NDP B 606 " pdb=" C1D NDP B 606 " pdb=" N1N NDP B 606 " ideal model delta sigma weight residual 109.56 118.11 -8.55 2.33e+00 1.84e-01 1.34e+01 angle pdb=" O1B GTP E 200 " pdb=" PB GTP E 200 " pdb=" O2B GTP E 200 " ideal model delta sigma weight residual 109.50 120.44 -10.94 3.00e+00 1.11e-01 1.33e+01 ... (remaining 14950 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 31.31: 6234 31.31 - 62.61: 151 62.61 - 93.92: 18 93.92 - 125.23: 6 125.23 - 156.54: 4 Dihedral angle restraints: 6413 sinusoidal: 2527 harmonic: 3886 Sorted by residual: dihedral pdb=" O3B GTP E 200 " pdb=" O3A GTP E 200 " pdb=" PB GTP E 200 " pdb=" PA GTP E 200 " ideal model delta sinusoidal sigma weight residual 291.08 134.54 156.54 1 2.00e+01 2.50e-03 4.60e+01 dihedral pdb=" C5' GTP E 200 " pdb=" O5' GTP E 200 " pdb=" PA GTP E 200 " pdb=" O3A GTP E 200 " ideal model delta sinusoidal sigma weight residual 69.27 -165.20 -125.53 1 2.00e+01 2.50e-03 3.79e+01 dihedral pdb=" C8 GTP E 200 " pdb=" C1' GTP E 200 " pdb=" N9 GTP E 200 " pdb=" O4' GTP E 200 " ideal model delta sinusoidal sigma weight residual 104.59 -10.58 115.18 1 2.00e+01 2.50e-03 3.42e+01 ... (remaining 6410 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 1327 0.053 - 0.106: 306 0.106 - 0.159: 46 0.159 - 0.212: 3 0.212 - 0.265: 3 Chirality restraints: 1685 Sorted by residual: chirality pdb=" C1 NAG F 2 " pdb=" O4 NAG F 1 " pdb=" C2 NAG F 2 " pdb=" O5 NAG F 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.34 -0.06 2.00e-02 2.50e+03 9.27e+00 chirality pdb=" C1 BMA F 3 " pdb=" O4 NAG F 2 " pdb=" C2 BMA F 3 " pdb=" O5 BMA F 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.43 0.03 2.00e-02 2.50e+03 2.36e+00 chirality pdb=" C1D NDP B 606 " pdb=" C2D NDP B 606 " pdb=" N1N NDP B 606 " pdb=" O4D NDP B 606 " both_signs ideal model delta sigma weight residual False 2.60 2.34 0.26 2.00e-01 2.50e+01 1.75e+00 ... (remaining 1682 not shown) Planarity restraints: 1834 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE B 570 " -0.032 2.00e-02 2.50e+03 2.27e-02 9.01e+00 pdb=" CG PHE B 570 " 0.047 2.00e-02 2.50e+03 pdb=" CD1 PHE B 570 " -0.004 2.00e-02 2.50e+03 pdb=" CD2 PHE B 570 " 0.010 2.00e-02 2.50e+03 pdb=" CE1 PHE B 570 " 0.003 2.00e-02 2.50e+03 pdb=" CE2 PHE B 570 " -0.011 2.00e-02 2.50e+03 pdb=" CZ PHE B 570 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS B 338 " -0.014 2.00e-02 2.50e+03 1.33e-02 2.67e+00 pdb=" CG HIS B 338 " 0.028 2.00e-02 2.50e+03 pdb=" ND1 HIS B 338 " -0.003 2.00e-02 2.50e+03 pdb=" CD2 HIS B 338 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 HIS B 338 " -0.003 2.00e-02 2.50e+03 pdb=" NE2 HIS B 338 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET D 163 " 0.008 2.00e-02 2.50e+03 1.62e-02 2.63e+00 pdb=" C MET D 163 " -0.028 2.00e-02 2.50e+03 pdb=" O MET D 163 " 0.011 2.00e-02 2.50e+03 pdb=" N GLU D 164 " 0.009 2.00e-02 2.50e+03 ... (remaining 1831 not shown) Histogram of nonbonded interaction distances: 1.99 - 2.57: 115 2.57 - 3.15: 9245 3.15 - 3.74: 18186 3.74 - 4.32: 25906 4.32 - 4.90: 42488 Nonbonded interactions: 95940 Sorted by model distance: nonbonded pdb=" O2B GTP E 200 " pdb="MG MG E 201 " model vdw 1.991 2.170 nonbonded pdb=" OG1 THR E 35 " pdb="MG MG E 201 " model vdw 2.005 2.170 nonbonded pdb=" O3G GTP E 200 " pdb="MG MG E 201 " model vdw 2.069 2.170 nonbonded pdb=" NE2 HIS B 209 " pdb="FE HEM B 602 " model vdw 2.101 3.080 nonbonded pdb=" NE2 HIS B 222 " pdb="FE HEM B 601 " model vdw 2.101 3.080 ... (remaining 95935 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=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.290 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.410 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 28.520 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 48.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 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 : 0.007 0.219 10958 Z= 0.303 Angle : 0.912 18.239 14976 Z= 0.436 Chirality : 0.047 0.265 1685 Planarity : 0.006 0.061 1831 Dihedral : 14.700 156.536 3904 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 3.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.63 % Favored : 96.37 % Rotamer: Outliers : 2.33 % Allowed : 2.89 % Favored : 94.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.11 (0.23), residues: 1322 helix: 1.04 (0.21), residues: 585 sheet: -1.03 (0.32), residues: 229 loop : -0.81 (0.27), residues: 508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP B 337 HIS 0.012 0.002 HIS B 338 PHE 0.047 0.002 PHE B 570 TYR 0.015 0.002 TYR L 50 ARG 0.009 0.001 ARG E 120 Details of bonding type rmsd link_NAG-ASN : bond 0.00393 ( 3) link_NAG-ASN : angle 1.26583 ( 9) link_BETA1-4 : bond 0.00262 ( 2) link_BETA1-4 : angle 1.31860 ( 6) hydrogen bonds : bond 0.12101 ( 556) hydrogen bonds : angle 5.85659 ( 1563) SS BOND : bond 0.00601 ( 3) SS BOND : angle 1.51154 ( 6) covalent geometry : bond 0.00721 (10948) covalent geometry : angle 0.91095 (14955) Misc. bond : bond 0.06014 ( 2) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 222 time to evaluate : 1.529 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 95 ASP cc_start: 0.7256 (m-30) cc_final: 0.7009 (m-30) REVERT: B 312 MET cc_start: 0.8201 (OUTLIER) cc_final: 0.7885 (pmm) REVERT: B 373 LYS cc_start: 0.7023 (OUTLIER) cc_final: 0.6258 (mptt) REVERT: B 548 LYS cc_start: 0.8002 (mtmm) cc_final: 0.7556 (mmpt) REVERT: D 27 ASP cc_start: 0.8091 (m-30) cc_final: 0.7808 (t0) REVERT: D 122 GLU cc_start: 0.6471 (mt-10) cc_final: 0.6169 (tm-30) REVERT: E 176 VAL cc_start: 0.7163 (OUTLIER) cc_final: 0.6949 (t) REVERT: L 91 VAL cc_start: 0.8557 (m) cc_final: 0.8331 (m) outliers start: 25 outliers final: 8 residues processed: 239 average time/residue: 1.2290 time to fit residues: 319.0989 Evaluate side-chains 171 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 160 time to evaluate : 1.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 151 SER Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain C residue 156 ILE Chi-restraints excluded: chain E residue 148 GLU Chi-restraints excluded: chain E residue 176 VAL Chi-restraints excluded: chain H residue 81 LEU 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: 0.0970 chunk 54 optimal weight: 0.2980 chunk 33 optimal weight: 0.3980 chunk 65 optimal weight: 0.9980 chunk 52 optimal weight: 0.5980 chunk 101 optimal weight: 2.9990 chunk 39 optimal weight: 2.9990 chunk 61 optimal weight: 0.8980 chunk 75 optimal weight: 1.9990 chunk 117 optimal weight: 0.9980 overall best weight: 0.4578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 42 ASN ** D 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.136851 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.3506 r_free = 0.3506 target = 0.112440 restraints weight = 15555.021| |-----------------------------------------------------------------------------| r_work (start): 0.3519 rms_B_bonded: 1.76 r_work: 0.3434 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.3323 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.3323 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7698 moved from start: 0.1744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.307 10958 Z= 0.158 Angle : 0.657 15.211 14976 Z= 0.309 Chirality : 0.043 0.173 1685 Planarity : 0.004 0.036 1831 Dihedral : 12.115 171.233 1663 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 10.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 3.08 % Allowed : 10.26 % Favored : 86.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.23), residues: 1322 helix: 1.25 (0.21), residues: 588 sheet: -0.80 (0.32), residues: 224 loop : -0.62 (0.27), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 380 HIS 0.005 0.001 HIS B 495 PHE 0.026 0.002 PHE B 570 TYR 0.022 0.002 TYR B 201 ARG 0.007 0.001 ARG E 94 Details of bonding type rmsd link_NAG-ASN : bond 0.00360 ( 3) link_NAG-ASN : angle 1.31903 ( 9) link_BETA1-4 : bond 0.00553 ( 2) link_BETA1-4 : angle 2.00595 ( 6) hydrogen bonds : bond 0.04016 ( 556) hydrogen bonds : angle 5.00231 ( 1563) SS BOND : bond 0.00543 ( 3) SS BOND : angle 1.12217 ( 6) covalent geometry : bond 0.00363 (10948) covalent geometry : angle 0.65471 (14955) Misc. bond : bond 0.28833 ( 2) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 158 time to evaluate : 1.400 Fit side-chains revert: symmetry clash REVERT: A 12 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7313 (mm-30) REVERT: B 208 THR cc_start: 0.8253 (p) cc_final: 0.7921 (t) REVERT: B 294 LYS cc_start: 0.7508 (ttpp) cc_final: 0.7099 (ttmt) REVERT: B 312 MET cc_start: 0.8269 (OUTLIER) cc_final: 0.7913 (pmm) REVERT: B 373 LYS cc_start: 0.6995 (OUTLIER) cc_final: 0.6045 (mptt) REVERT: B 548 LYS cc_start: 0.8232 (mtmm) cc_final: 0.7504 (mmpt) REVERT: D 21 ASP cc_start: 0.8109 (t0) cc_final: 0.7801 (t0) REVERT: D 27 ASP cc_start: 0.8138 (m-30) cc_final: 0.7761 (t0) REVERT: D 67 ASP cc_start: 0.7226 (t0) cc_final: 0.6996 (t0) REVERT: D 122 GLU cc_start: 0.6753 (mt-10) cc_final: 0.6438 (tm-30) REVERT: E 52 ASN cc_start: 0.8256 (t0) cc_final: 0.8050 (t0) REVERT: E 65 ASP cc_start: 0.8518 (m-30) cc_final: 0.8181 (m-30) REVERT: E 171 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7347 (mp0) REVERT: H 49 MET cc_start: 0.8830 (mtp) cc_final: 0.8508 (ttm) outliers start: 33 outliers final: 11 residues processed: 178 average time/residue: 1.4627 time to fit residues: 282.0128 Evaluate side-chains 153 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 139 time to evaluate : 1.397 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 203 THR Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 113 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 14 optimal weight: 0.5980 chunk 71 optimal weight: 1.9990 chunk 48 optimal weight: 0.6980 chunk 101 optimal weight: 2.9990 chunk 4 optimal weight: 1.9990 chunk 28 optimal weight: 2.9990 chunk 7 optimal weight: 0.8980 chunk 33 optimal weight: 1.9990 chunk 62 optimal weight: 2.9990 chunk 2 optimal weight: 0.7980 chunk 66 optimal weight: 0.3980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 44 ASN L 89 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3840 r_free = 0.3840 target = 0.137207 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3524 r_free = 0.3524 target = 0.113165 restraints weight = 15859.616| |-----------------------------------------------------------------------------| r_work (start): 0.3510 rms_B_bonded: 1.69 r_work: 0.3412 rms_B_bonded: 2.28 restraints_weight: 0.5000 r_work: 0.3293 rms_B_bonded: 3.85 restraints_weight: 0.2500 r_work (final): 0.3293 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7790 moved from start: 0.2090 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.269 10958 Z= 0.170 Angle : 0.623 15.225 14976 Z= 0.295 Chirality : 0.043 0.142 1685 Planarity : 0.004 0.039 1831 Dihedral : 11.187 175.659 1654 Min Nonbonded Distance : 1.941 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 3.92 % Allowed : 11.47 % Favored : 84.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.23), residues: 1322 helix: 1.24 (0.21), residues: 590 sheet: -0.81 (0.32), residues: 235 loop : -0.58 (0.27), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 380 HIS 0.006 0.002 HIS B 115 PHE 0.030 0.002 PHE B 570 TYR 0.017 0.002 TYR B 201 ARG 0.004 0.001 ARG E 94 Details of bonding type rmsd link_NAG-ASN : bond 0.00228 ( 3) link_NAG-ASN : angle 1.26105 ( 9) link_BETA1-4 : bond 0.00450 ( 2) link_BETA1-4 : angle 2.12666 ( 6) hydrogen bonds : bond 0.03856 ( 556) hydrogen bonds : angle 4.84928 ( 1563) SS BOND : bond 0.00486 ( 3) SS BOND : angle 1.23374 ( 6) covalent geometry : bond 0.00402 (10948) covalent geometry : angle 0.62053 (14955) Misc. bond : bond 0.22920 ( 2) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 152 time to evaluate : 1.043 Fit side-chains revert: symmetry clash REVERT: A 132 THR cc_start: 0.8568 (m) cc_final: 0.8360 (m) REVERT: B 148 GLN cc_start: 0.8361 (OUTLIER) cc_final: 0.7968 (tt0) REVERT: B 312 MET cc_start: 0.8256 (OUTLIER) cc_final: 0.8017 (pmm) REVERT: B 373 LYS cc_start: 0.7080 (OUTLIER) cc_final: 0.6109 (mptt) REVERT: B 548 LYS cc_start: 0.8274 (mtmm) cc_final: 0.7576 (mmpt) REVERT: B 568 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.7035 (mp0) REVERT: D 21 ASP cc_start: 0.8101 (t0) cc_final: 0.7866 (t0) REVERT: D 27 ASP cc_start: 0.8177 (m-30) cc_final: 0.7817 (t0) REVERT: D 67 ASP cc_start: 0.7311 (t0) cc_final: 0.7104 (t0) REVERT: D 79 MET cc_start: 0.7324 (mmm) cc_final: 0.6990 (mmm) REVERT: D 81 TYR cc_start: 0.7362 (m-80) cc_final: 0.7144 (m-80) REVERT: D 122 GLU cc_start: 0.6973 (mt-10) cc_final: 0.6668 (tm-30) REVERT: D 150 MET cc_start: 0.6006 (OUTLIER) cc_final: 0.5723 (pmm) REVERT: E 65 ASP cc_start: 0.8530 (m-30) cc_final: 0.8258 (m-30) REVERT: E 171 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7283 (mp0) REVERT: H 114 SER cc_start: 0.8575 (m) cc_final: 0.8268 (t) REVERT: L 39 LYS cc_start: 0.8090 (mmmt) cc_final: 0.7875 (mmtm) outliers start: 42 outliers final: 20 residues processed: 177 average time/residue: 1.1559 time to fit residues: 221.8505 Evaluate side-chains 159 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 133 time to evaluate : 1.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain B residue 568 GLU Chi-restraints excluded: chain C residue 156 ILE Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 150 MET Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 171 GLU Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 81 LEU Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain L residue 5 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 5 optimal weight: 1.9990 chunk 57 optimal weight: 1.9990 chunk 76 optimal weight: 0.6980 chunk 7 optimal weight: 3.9990 chunk 116 optimal weight: 0.9980 chunk 77 optimal weight: 0.5980 chunk 58 optimal weight: 0.6980 chunk 19 optimal weight: 1.9990 chunk 38 optimal weight: 0.5980 chunk 14 optimal weight: 0.5980 chunk 60 optimal weight: 0.6980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN B 489 ASN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 186 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN H 44 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3796 r_free = 0.3796 target = 0.135048 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.110041 restraints weight = 15576.770| |-----------------------------------------------------------------------------| r_work (start): 0.3479 rms_B_bonded: 1.78 r_work: 0.3392 rms_B_bonded: 2.34 restraints_weight: 0.5000 r_work: 0.3277 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3277 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7761 moved from start: 0.2361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.242 10958 Z= 0.161 Angle : 0.600 15.347 14976 Z= 0.283 Chirality : 0.042 0.144 1685 Planarity : 0.004 0.043 1831 Dihedral : 10.893 179.152 1654 Min Nonbonded Distance : 1.957 Molprobity Statistics. All-atom Clashscore : 10.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 3.45 % Allowed : 13.90 % Favored : 82.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.19 (0.23), residues: 1322 helix: 1.20 (0.21), residues: 592 sheet: -0.84 (0.32), residues: 229 loop : -0.59 (0.27), residues: 501 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 380 HIS 0.006 0.001 HIS B 115 PHE 0.029 0.002 PHE B 570 TYR 0.017 0.002 TYR B 201 ARG 0.005 0.001 ARG E 94 Details of bonding type rmsd link_NAG-ASN : bond 0.00211 ( 3) link_NAG-ASN : angle 1.23178 ( 9) link_BETA1-4 : bond 0.00350 ( 2) link_BETA1-4 : angle 1.92264 ( 6) hydrogen bonds : bond 0.03704 ( 556) hydrogen bonds : angle 4.75549 ( 1563) SS BOND : bond 0.00499 ( 3) SS BOND : angle 1.15352 ( 6) covalent geometry : bond 0.00379 (10948) covalent geometry : angle 0.59828 (14955) Misc. bond : bond 0.21391 ( 2) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 139 time to evaluate : 1.079 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 132 THR cc_start: 0.8530 (m) cc_final: 0.8322 (m) REVERT: B 373 LYS cc_start: 0.7033 (OUTLIER) cc_final: 0.6024 (mptt) REVERT: B 548 LYS cc_start: 0.8256 (mtmm) cc_final: 0.7503 (mmpt) REVERT: B 568 GLU cc_start: 0.8247 (OUTLIER) cc_final: 0.7996 (mp0) REVERT: D 21 ASP cc_start: 0.8189 (t0) cc_final: 0.7884 (t0) REVERT: D 27 ASP cc_start: 0.8150 (m-30) cc_final: 0.7786 (t0) REVERT: D 122 GLU cc_start: 0.6816 (mt-10) cc_final: 0.6498 (tm-30) REVERT: E 65 ASP cc_start: 0.8530 (m-30) cc_final: 0.8118 (m-30) REVERT: H 5 GLN cc_start: 0.8064 (OUTLIER) cc_final: 0.7625 (mt0) outliers start: 37 outliers final: 15 residues processed: 167 average time/residue: 1.1559 time to fit residues: 209.0074 Evaluate side-chains 151 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 133 time to evaluate : 1.132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain B residue 568 GLU Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 112 optimal weight: 0.8980 chunk 77 optimal weight: 0.9980 chunk 18 optimal weight: 0.9980 chunk 74 optimal weight: 0.8980 chunk 26 optimal weight: 0.0770 chunk 83 optimal weight: 0.4980 chunk 87 optimal weight: 0.2980 chunk 117 optimal weight: 0.5980 chunk 71 optimal weight: 0.9980 chunk 38 optimal weight: 1.9990 chunk 46 optimal weight: 0.9980 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 186 ASN ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN H 44 ASN L 89 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3810 r_free = 0.3810 target = 0.136090 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.111291 restraints weight = 15408.883| |-----------------------------------------------------------------------------| r_work (start): 0.3495 rms_B_bonded: 1.76 r_work: 0.3410 rms_B_bonded: 2.32 restraints_weight: 0.5000 r_work: 0.3296 rms_B_bonded: 3.90 restraints_weight: 0.2500 r_work (final): 0.3296 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7734 moved from start: 0.2491 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.207 10958 Z= 0.139 Angle : 0.582 15.142 14976 Z= 0.274 Chirality : 0.041 0.144 1685 Planarity : 0.004 0.046 1831 Dihedral : 10.626 175.544 1648 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 10.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 3.45 % Allowed : 13.90 % Favored : 82.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.23 (0.23), residues: 1322 helix: 1.26 (0.21), residues: 596 sheet: -0.85 (0.32), residues: 230 loop : -0.60 (0.27), residues: 496 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 36 HIS 0.006 0.001 HIS B 115 PHE 0.027 0.001 PHE B 570 TYR 0.016 0.001 TYR B 201 ARG 0.009 0.001 ARG E 94 Details of bonding type rmsd link_NAG-ASN : bond 0.00173 ( 3) link_NAG-ASN : angle 1.17709 ( 9) link_BETA1-4 : bond 0.00379 ( 2) link_BETA1-4 : angle 1.60307 ( 6) hydrogen bonds : bond 0.03577 ( 556) hydrogen bonds : angle 4.67522 ( 1563) SS BOND : bond 0.00469 ( 3) SS BOND : angle 1.09945 ( 6) covalent geometry : bond 0.00324 (10948) covalent geometry : angle 0.58077 (14955) Misc. bond : bond 0.18942 ( 2) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 140 time to evaluate : 2.784 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 132 THR cc_start: 0.8498 (m) cc_final: 0.8298 (m) REVERT: B 148 GLN cc_start: 0.8324 (OUTLIER) cc_final: 0.7939 (tt0) REVERT: B 548 LYS cc_start: 0.8247 (mtmm) cc_final: 0.7482 (mmpt) REVERT: D 21 ASP cc_start: 0.8196 (t0) cc_final: 0.7874 (t0) REVERT: D 27 ASP cc_start: 0.8130 (m-30) cc_final: 0.7739 (t0) REVERT: D 122 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6533 (tm-30) REVERT: D 150 MET cc_start: 0.5740 (pmm) cc_final: 0.5403 (pmm) REVERT: E 65 ASP cc_start: 0.8471 (m-30) cc_final: 0.8185 (m-30) REVERT: E 171 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7578 (mp0) REVERT: H 5 GLN cc_start: 0.8052 (OUTLIER) cc_final: 0.7633 (mt0) REVERT: H 78 GLN cc_start: 0.8652 (pt0) cc_final: 0.8313 (pt0) outliers start: 37 outliers final: 17 residues processed: 167 average time/residue: 1.6059 time to fit residues: 289.9301 Evaluate side-chains 151 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 132 time to evaluate : 1.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 113 optimal weight: 1.9990 chunk 97 optimal weight: 0.9980 chunk 13 optimal weight: 3.9990 chunk 53 optimal weight: 0.9990 chunk 0 optimal weight: 3.9990 chunk 33 optimal weight: 0.8980 chunk 34 optimal weight: 0.9990 chunk 30 optimal weight: 3.9990 chunk 40 optimal weight: 0.5980 chunk 62 optimal weight: 0.9980 chunk 82 optimal weight: 2.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN ** B 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN H 44 ASN L 6 GLN L 89 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3748 r_free = 0.3748 target = 0.132100 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.106739 restraints weight = 15446.494| |-----------------------------------------------------------------------------| r_work (start): 0.3421 rms_B_bonded: 1.81 r_work: 0.3332 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3217 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3217 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7726 moved from start: 0.2644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.271 10958 Z= 0.197 Angle : 0.628 15.735 14976 Z= 0.294 Chirality : 0.043 0.170 1685 Planarity : 0.004 0.049 1831 Dihedral : 10.506 170.689 1644 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 3.64 % Allowed : 14.46 % Favored : 81.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.23), residues: 1322 helix: 1.19 (0.21), residues: 592 sheet: -0.84 (0.31), residues: 235 loop : -0.60 (0.27), residues: 495 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 36 HIS 0.008 0.001 HIS B 115 PHE 0.032 0.002 PHE B 570 TYR 0.015 0.002 TYR B 201 ARG 0.012 0.001 ARG E 94 Details of bonding type rmsd link_NAG-ASN : bond 0.00247 ( 3) link_NAG-ASN : angle 1.27542 ( 9) link_BETA1-4 : bond 0.00387 ( 2) link_BETA1-4 : angle 1.49295 ( 6) hydrogen bonds : bond 0.03818 ( 556) hydrogen bonds : angle 4.76192 ( 1563) SS BOND : bond 0.00490 ( 3) SS BOND : angle 1.15215 ( 6) covalent geometry : bond 0.00467 (10948) covalent geometry : angle 0.62647 (14955) Misc. bond : bond 0.22662 ( 2) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 139 time to evaluate : 1.703 Fit side-chains revert: symmetry clash REVERT: A 132 THR cc_start: 0.8469 (m) cc_final: 0.8268 (m) REVERT: B 148 GLN cc_start: 0.8357 (OUTLIER) cc_final: 0.7989 (tt0) REVERT: B 312 MET cc_start: 0.8282 (OUTLIER) cc_final: 0.8011 (pmm) REVERT: D 21 ASP cc_start: 0.8220 (t0) cc_final: 0.7921 (t0) REVERT: D 27 ASP cc_start: 0.8162 (m-30) cc_final: 0.7773 (t0) REVERT: D 122 GLU cc_start: 0.6834 (mt-10) cc_final: 0.6286 (tt0) REVERT: D 150 MET cc_start: 0.5751 (pmm) cc_final: 0.5456 (pmm) REVERT: E 65 ASP cc_start: 0.8455 (m-30) cc_final: 0.8199 (m-30) REVERT: E 171 GLU cc_start: 0.8267 (mm-30) cc_final: 0.7814 (mp0) REVERT: H 5 GLN cc_start: 0.8041 (OUTLIER) cc_final: 0.7627 (mt0) REVERT: H 78 GLN cc_start: 0.8663 (pt0) cc_final: 0.8342 (pt0) REVERT: H 114 SER cc_start: 0.8625 (m) cc_final: 0.8260 (t) outliers start: 39 outliers final: 20 residues processed: 167 average time/residue: 1.3512 time to fit residues: 244.9250 Evaluate side-chains 157 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 134 time to evaluate : 1.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain L residue 5 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 26 optimal weight: 1.9990 chunk 65 optimal weight: 0.0980 chunk 102 optimal weight: 2.9990 chunk 12 optimal weight: 0.8980 chunk 106 optimal weight: 0.6980 chunk 30 optimal weight: 3.9990 chunk 73 optimal weight: 2.9990 chunk 25 optimal weight: 0.5980 chunk 113 optimal weight: 0.4980 chunk 72 optimal weight: 2.9990 chunk 103 optimal weight: 3.9990 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN ** B 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 529 ASN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN H 44 ASN L 37 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3762 r_free = 0.3762 target = 0.133325 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.108149 restraints weight = 15698.082| |-----------------------------------------------------------------------------| r_work (start): 0.3447 rms_B_bonded: 1.82 r_work: 0.3361 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.3247 rms_B_bonded: 3.97 restraints_weight: 0.2500 r_work (final): 0.3247 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7619 moved from start: 0.2760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.211 10958 Z= 0.148 Angle : 0.593 15.815 14976 Z= 0.277 Chirality : 0.041 0.145 1685 Planarity : 0.004 0.047 1831 Dihedral : 10.398 165.175 1644 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 10.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 3.26 % Allowed : 15.11 % Favored : 81.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.23), residues: 1322 helix: 1.24 (0.21), residues: 594 sheet: -0.71 (0.32), residues: 231 loop : -0.68 (0.27), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 36 HIS 0.006 0.001 HIS B 115 PHE 0.028 0.001 PHE B 570 TYR 0.016 0.001 TYR B 201 ARG 0.004 0.000 ARG E 94 Details of bonding type rmsd link_NAG-ASN : bond 0.00221 ( 3) link_NAG-ASN : angle 1.20261 ( 9) link_BETA1-4 : bond 0.00433 ( 2) link_BETA1-4 : angle 1.37572 ( 6) hydrogen bonds : bond 0.03596 ( 556) hydrogen bonds : angle 4.67776 ( 1563) SS BOND : bond 0.00458 ( 3) SS BOND : angle 1.07943 ( 6) covalent geometry : bond 0.00347 (10948) covalent geometry : angle 0.59161 (14955) Misc. bond : bond 0.19134 ( 2) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 143 time to evaluate : 1.746 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 LEU cc_start: 0.8060 (OUTLIER) cc_final: 0.7710 (mp) REVERT: B 76 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8207 (mp) REVERT: B 148 GLN cc_start: 0.8304 (OUTLIER) cc_final: 0.7931 (tt0) REVERT: B 312 MET cc_start: 0.8342 (pmt) cc_final: 0.8002 (pmm) REVERT: D 21 ASP cc_start: 0.8192 (t0) cc_final: 0.7906 (t0) REVERT: D 27 ASP cc_start: 0.8098 (m-30) cc_final: 0.7719 (t0) REVERT: D 122 GLU cc_start: 0.6790 (mt-10) cc_final: 0.6226 (tt0) REVERT: D 150 MET cc_start: 0.5698 (pmm) cc_final: 0.5389 (pmm) REVERT: E 65 ASP cc_start: 0.8435 (m-30) cc_final: 0.8080 (m-30) REVERT: E 91 GLU cc_start: 0.8051 (tp30) cc_final: 0.7191 (mm-30) REVERT: E 171 GLU cc_start: 0.8308 (mm-30) cc_final: 0.7757 (mp0) REVERT: H 5 GLN cc_start: 0.7962 (OUTLIER) cc_final: 0.7555 (mt0) REVERT: H 78 GLN cc_start: 0.8616 (pt0) cc_final: 0.8308 (pt0) outliers start: 35 outliers final: 21 residues processed: 168 average time/residue: 1.1036 time to fit residues: 201.8285 Evaluate side-chains 162 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 137 time to evaluate : 1.177 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 76 LEU Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain L residue 5 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 120 optimal weight: 0.7980 chunk 7 optimal weight: 0.9990 chunk 116 optimal weight: 0.9990 chunk 91 optimal weight: 2.9990 chunk 58 optimal weight: 1.9990 chunk 124 optimal weight: 3.9990 chunk 42 optimal weight: 1.9990 chunk 62 optimal weight: 1.9990 chunk 98 optimal weight: 0.5980 chunk 66 optimal weight: 0.5980 chunk 88 optimal weight: 0.7980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN ** B 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 100 GLN ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN H 44 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.132302 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3410 r_free = 0.3410 target = 0.106941 restraints weight = 15549.707| |-----------------------------------------------------------------------------| r_work (start): 0.3423 rms_B_bonded: 1.82 r_work: 0.3334 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3216 rms_B_bonded: 3.96 restraints_weight: 0.2500 r_work (final): 0.3216 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7746 moved from start: 0.2900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.243 10958 Z= 0.177 Angle : 0.616 15.900 14976 Z= 0.288 Chirality : 0.042 0.166 1685 Planarity : 0.004 0.051 1831 Dihedral : 10.345 160.093 1644 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.95 % Favored : 97.05 % Rotamer: Outliers : 3.08 % Allowed : 15.95 % Favored : 80.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.23), residues: 1322 helix: 1.19 (0.21), residues: 596 sheet: -0.65 (0.32), residues: 229 loop : -0.66 (0.27), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP A 36 HIS 0.007 0.001 HIS B 115 PHE 0.031 0.002 PHE B 570 TYR 0.015 0.002 TYR B 201 ARG 0.005 0.000 ARG D 181 Details of bonding type rmsd link_NAG-ASN : bond 0.00240 ( 3) link_NAG-ASN : angle 1.22913 ( 9) link_BETA1-4 : bond 0.00350 ( 2) link_BETA1-4 : angle 1.29545 ( 6) hydrogen bonds : bond 0.03727 ( 556) hydrogen bonds : angle 4.73256 ( 1563) SS BOND : bond 0.00486 ( 3) SS BOND : angle 1.16579 ( 6) covalent geometry : bond 0.00419 (10948) covalent geometry : angle 0.61474 (14955) Misc. bond : bond 0.20758 ( 2) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 144 time to evaluate : 1.093 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 LEU cc_start: 0.8214 (OUTLIER) cc_final: 0.7890 (mp) REVERT: B 76 LEU cc_start: 0.8678 (OUTLIER) cc_final: 0.8387 (mp) REVERT: B 148 GLN cc_start: 0.8344 (OUTLIER) cc_final: 0.8002 (tt0) REVERT: B 312 MET cc_start: 0.8311 (OUTLIER) cc_final: 0.7965 (pmm) REVERT: B 548 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.7453 (mmpt) REVERT: D 21 ASP cc_start: 0.8225 (t0) cc_final: 0.7956 (t0) REVERT: D 27 ASP cc_start: 0.8117 (m-30) cc_final: 0.7749 (t0) REVERT: D 91 ILE cc_start: 0.7638 (mp) cc_final: 0.7430 (tp) REVERT: D 122 GLU cc_start: 0.6933 (mt-10) cc_final: 0.6376 (tt0) REVERT: D 150 MET cc_start: 0.5777 (pmm) cc_final: 0.5568 (pmm) REVERT: E 65 ASP cc_start: 0.8472 (m-30) cc_final: 0.8213 (m-30) REVERT: E 91 GLU cc_start: 0.8068 (tp30) cc_final: 0.7296 (mm-30) REVERT: E 94 ARG cc_start: 0.7658 (ttp-170) cc_final: 0.7455 (ttm110) REVERT: E 171 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7843 (mp0) REVERT: H 78 GLN cc_start: 0.8685 (pt0) cc_final: 0.8373 (pt0) outliers start: 33 outliers final: 22 residues processed: 167 average time/residue: 1.1562 time to fit residues: 210.9505 Evaluate side-chains 163 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 136 time to evaluate : 1.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 76 LEU Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 548 LYS Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 195 LYS Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Chi-restraints excluded: chain L residue 5 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 94 optimal weight: 1.9990 chunk 55 optimal weight: 1.9990 chunk 65 optimal weight: 0.4980 chunk 103 optimal weight: 6.9990 chunk 111 optimal weight: 0.5980 chunk 84 optimal weight: 0.9990 chunk 35 optimal weight: 0.3980 chunk 51 optimal weight: 0.3980 chunk 125 optimal weight: 2.9990 chunk 86 optimal weight: 4.9990 chunk 110 optimal weight: 4.9990 overall best weight: 0.5782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN B 466 GLN ** B 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 529 ASN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 3 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.133373 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3428 r_free = 0.3428 target = 0.108183 restraints weight = 15760.503| |-----------------------------------------------------------------------------| r_work (start): 0.3440 rms_B_bonded: 1.83 r_work: 0.3352 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.3235 rms_B_bonded: 3.97 restraints_weight: 0.2500 r_work (final): 0.3235 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7700 moved from start: 0.2960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.211 10958 Z= 0.151 Angle : 0.606 15.685 14976 Z= 0.283 Chirality : 0.042 0.146 1685 Planarity : 0.004 0.050 1831 Dihedral : 10.279 155.886 1644 Min Nonbonded Distance : 1.960 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 2.89 % Allowed : 16.60 % Favored : 80.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.23), residues: 1322 helix: 1.21 (0.21), residues: 594 sheet: -0.63 (0.32), residues: 231 loop : -0.67 (0.27), residues: 497 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A 36 HIS 0.006 0.001 HIS B 115 PHE 0.028 0.001 PHE B 570 TYR 0.021 0.001 TYR D 81 ARG 0.005 0.000 ARG D 181 Details of bonding type rmsd link_NAG-ASN : bond 0.00220 ( 3) link_NAG-ASN : angle 1.19219 ( 9) link_BETA1-4 : bond 0.00388 ( 2) link_BETA1-4 : angle 1.26422 ( 6) hydrogen bonds : bond 0.03621 ( 556) hydrogen bonds : angle 4.69483 ( 1563) SS BOND : bond 0.00452 ( 3) SS BOND : angle 1.11322 ( 6) covalent geometry : bond 0.00355 (10948) covalent geometry : angle 0.60472 (14955) Misc. bond : bond 0.18971 ( 2) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 141 time to evaluate : 1.095 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7851 (mp) REVERT: B 76 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8349 (mp) REVERT: B 148 GLN cc_start: 0.8329 (OUTLIER) cc_final: 0.7992 (tt0) REVERT: B 312 MET cc_start: 0.8313 (OUTLIER) cc_final: 0.7948 (pmm) REVERT: B 373 LYS cc_start: 0.7440 (OUTLIER) cc_final: 0.6114 (mptt) REVERT: C 150 THR cc_start: 0.8039 (OUTLIER) cc_final: 0.7784 (t) REVERT: D 21 ASP cc_start: 0.8218 (t0) cc_final: 0.7948 (t0) REVERT: D 91 ILE cc_start: 0.7542 (mp) cc_final: 0.7110 (pp) REVERT: D 122 GLU cc_start: 0.6963 (mt-10) cc_final: 0.6391 (tt0) REVERT: E 65 ASP cc_start: 0.8454 (m-30) cc_final: 0.8089 (m-30) REVERT: E 91 GLU cc_start: 0.8069 (tp30) cc_final: 0.7261 (mm-30) REVERT: E 94 ARG cc_start: 0.7673 (ttp-170) cc_final: 0.7444 (ttm110) REVERT: E 171 GLU cc_start: 0.8359 (mm-30) cc_final: 0.7987 (mp0) REVERT: H 5 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7589 (mt0) REVERT: H 78 GLN cc_start: 0.8646 (pt0) cc_final: 0.8324 (pt0) outliers start: 31 outliers final: 19 residues processed: 165 average time/residue: 1.0917 time to fit residues: 195.9944 Evaluate side-chains 162 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 136 time to evaluate : 1.025 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 76 LEU Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 159 ILE Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 67 optimal weight: 0.6980 chunk 63 optimal weight: 2.9990 chunk 34 optimal weight: 0.6980 chunk 28 optimal weight: 1.9990 chunk 79 optimal weight: 1.9990 chunk 24 optimal weight: 0.9990 chunk 18 optimal weight: 0.7980 chunk 5 optimal weight: 0.7980 chunk 62 optimal weight: 0.9990 chunk 58 optimal weight: 0.8980 chunk 99 optimal weight: 0.0970 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 429 ASN ** B 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 529 ASN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 ASN ** H 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3743 r_free = 0.3743 target = 0.132625 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3397 r_free = 0.3397 target = 0.106695 restraints weight = 15476.889| |-----------------------------------------------------------------------------| r_work (start): 0.3416 rms_B_bonded: 1.90 r_work: 0.3325 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3205 rms_B_bonded: 4.08 restraints_weight: 0.2500 r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.3038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.221 10958 Z= 0.157 Angle : 0.608 15.752 14976 Z= 0.284 Chirality : 0.042 0.159 1685 Planarity : 0.004 0.051 1831 Dihedral : 10.249 154.751 1644 Min Nonbonded Distance : 1.947 Molprobity Statistics. All-atom Clashscore : 10.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.87 % Favored : 97.13 % Rotamer: Outliers : 2.80 % Allowed : 17.35 % Favored : 79.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.23), residues: 1322 helix: 1.17 (0.21), residues: 599 sheet: -0.58 (0.32), residues: 230 loop : -0.65 (0.27), residues: 493 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP A 36 HIS 0.007 0.001 HIS B 115 PHE 0.028 0.002 PHE B 570 TYR 0.022 0.002 TYR D 81 ARG 0.007 0.000 ARG D 184 Details of bonding type rmsd link_NAG-ASN : bond 0.00229 ( 3) link_NAG-ASN : angle 1.19520 ( 9) link_BETA1-4 : bond 0.00426 ( 2) link_BETA1-4 : angle 1.25603 ( 6) hydrogen bonds : bond 0.03617 ( 556) hydrogen bonds : angle 4.68233 ( 1563) SS BOND : bond 0.00447 ( 3) SS BOND : angle 1.07261 ( 6) covalent geometry : bond 0.00372 (10948) covalent geometry : angle 0.60723 (14955) Misc. bond : bond 0.19369 ( 2) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2644 Ramachandran restraints generated. 1322 Oldfield, 0 Emsley, 1322 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 168 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 138 time to evaluate : 1.096 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 104 LEU cc_start: 0.8150 (OUTLIER) cc_final: 0.7826 (mp) REVERT: B 76 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8388 (mp) REVERT: B 148 GLN cc_start: 0.8332 (OUTLIER) cc_final: 0.7995 (tt0) REVERT: B 312 MET cc_start: 0.8336 (OUTLIER) cc_final: 0.7951 (pmm) REVERT: B 373 LYS cc_start: 0.7439 (OUTLIER) cc_final: 0.6116 (mptt) REVERT: B 548 LYS cc_start: 0.8287 (OUTLIER) cc_final: 0.7405 (mmpt) REVERT: D 21 ASP cc_start: 0.8234 (t0) cc_final: 0.7913 (t0) REVERT: D 122 GLU cc_start: 0.6988 (mt-10) cc_final: 0.6413 (tt0) REVERT: E 65 ASP cc_start: 0.8443 (m-30) cc_final: 0.8064 (m-30) REVERT: E 91 GLU cc_start: 0.8171 (tp30) cc_final: 0.7327 (mm-30) REVERT: E 94 ARG cc_start: 0.7718 (ttp-170) cc_final: 0.7493 (ttm110) REVERT: E 171 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7991 (mp0) REVERT: H 78 GLN cc_start: 0.8649 (pt0) cc_final: 0.8282 (pt0) outliers start: 30 outliers final: 21 residues processed: 161 average time/residue: 1.0848 time to fit residues: 190.2126 Evaluate side-chains 163 residues out of total 1150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 136 time to evaluate : 1.161 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 SER Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 12 ILE Chi-restraints excluded: chain B residue 76 LEU Chi-restraints excluded: chain B residue 148 GLN Chi-restraints excluded: chain B residue 196 THR Chi-restraints excluded: chain B residue 204 VAL Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 312 MET Chi-restraints excluded: chain B residue 360 ASP Chi-restraints excluded: chain B residue 373 LYS Chi-restraints excluded: chain B residue 382 LEU Chi-restraints excluded: chain B residue 414 THR Chi-restraints excluded: chain B residue 484 ASP Chi-restraints excluded: chain B residue 548 LYS Chi-restraints excluded: chain B residue 561 VAL Chi-restraints excluded: chain C residue 150 THR Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain E residue 11 ASP Chi-restraints excluded: chain E residue 63 ASP Chi-restraints excluded: chain H residue 2 VAL Chi-restraints excluded: chain H residue 5 GLN Chi-restraints excluded: chain H residue 113 THR Chi-restraints excluded: chain H residue 116 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 129 random chunks: chunk 107 optimal weight: 0.9980 chunk 77 optimal weight: 0.8980 chunk 9 optimal weight: 3.9990 chunk 86 optimal weight: 6.9990 chunk 25 optimal weight: 0.8980 chunk 67 optimal weight: 0.8980 chunk 28 optimal weight: 0.0170 chunk 69 optimal weight: 0.0000 chunk 106 optimal weight: 1.9990 chunk 82 optimal weight: 0.9980 chunk 38 optimal weight: 0.9980 overall best weight: 0.5422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 490 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 529 ASN ** D 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 2 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 26 ASN E 92 ASN ** H 44 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 = 0.3742 r_free = 0.3742 target = 0.132458 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.107261 restraints weight = 15199.588| |-----------------------------------------------------------------------------| r_work (start): 0.3424 rms_B_bonded: 1.82 r_work: 0.3335 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.3217 rms_B_bonded: 3.96 restraints_weight: 0.2500 r_work (final): 0.3217 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7639 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.202 10958 Z= 0.146 Angle : 0.600 15.635 14976 Z= 0.280 Chirality : 0.042 0.150 1685 Planarity : 0.004 0.051 1831 Dihedral : 10.208 152.896 1644 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 10.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 2.89 % Allowed : 17.35 % Favored : 79.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.66 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.23), residues: 1322 helix: 1.16 (0.21), residues: 598 sheet: -0.58 (0.32), residues: 231 loop : -0.66 (0.27), residues: 493 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP A 36 HIS 0.006 0.001 HIS B 115 PHE 0.027 0.001 PHE B 570 TYR 0.023 0.001 TYR D 81 ARG 0.005 0.000 ARG D 181 Details of bonding type rmsd link_NAG-ASN : bond 0.00216 ( 3) link_NAG-ASN : angle 1.16407 ( 9) link_BETA1-4 : bond 0.00401 ( 2) link_BETA1-4 : angle 1.21604 ( 6) hydrogen bonds : bond 0.03560 ( 556) hydrogen bonds : angle 4.64752 ( 1563) SS BOND : bond 0.00439 ( 3) SS BOND : angle 1.03721 ( 6) covalent geometry : bond 0.00345 (10948) covalent geometry : angle 0.59901 (14955) Misc. bond : bond 0.18326 ( 2) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10364.83 seconds wall clock time: 183 minutes 51.94 seconds (11031.94 seconds total)