Starting phenix.real_space_refine on Mon Mar 11 15:28:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e9z_27969/03_2024/8e9z_27969.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e9z_27969/03_2024/8e9z_27969.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.69 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e9z_27969/03_2024/8e9z_27969.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e9z_27969/03_2024/8e9z_27969.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e9z_27969/03_2024/8e9z_27969.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8e9z_27969/03_2024/8e9z_27969.pdb" } resolution = 2.69 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= 0.001 sd= 0.021 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 54 5.16 5 C 5488 2.51 5 N 1443 2.21 5 O 1581 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 516": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 235": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 8566 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 2173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 278, 2173 Classifications: {'peptide': 278} Incomplete info: {'truncation_to_alanine': 17} Link IDs: {'PTRANS': 9, 'TRANS': 268} Chain breaks: 1 Unresolved non-hydrogen bonds: 73 Unresolved non-hydrogen angles: 85 Unresolved non-hydrogen dihedrals: 68 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 1, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 26 Chain: "B" Number of atoms: 1698 Number of conformers: 1 Conformer: "" Number of residues, atoms: 222, 1698 Classifications: {'peptide': 222} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 27} Link IDs: {'PTRANS': 6, 'TRANS': 215} Chain breaks: 2 Unresolved non-hydrogen bonds: 116 Unresolved non-hydrogen angles: 138 Unresolved non-hydrogen dihedrals: 96 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 7, 'ARG:plan': 6, 'PHE:plan': 1, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 83 Chain: "C" Number of atoms: 2504 Number of conformers: 1 Conformer: "" Number of residues, atoms: 339, 2504 Classifications: {'peptide': 339} Incomplete info: {'truncation_to_alanine': 29} Link IDs: {'PTRANS': 5, 'TRANS': 333} Unresolved non-hydrogen bonds: 102 Unresolved non-hydrogen angles: 124 Unresolved non-hydrogen dihedrals: 80 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 6, 'ASP:plan': 6} Unresolved non-hydrogen planarities: 72 Chain: "D" Number of atoms: 397 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 397 Classifications: {'peptide': 57} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 4, 'TRANS': 52} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 20 Chain: "E" Number of atoms: 1745 Number of conformers: 1 Conformer: "" Number of residues, atoms: 233, 1745 Classifications: {'peptide': 233} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 222} Chain breaks: 1 Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 60 Unresolved non-hydrogen dihedrals: 38 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 6, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "A" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 49 Unusual residues: {'IXO': 1, 'Y01': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 5.13, per 1000 atoms: 0.60 Number of scatterers: 8566 At special positions: 0 Unit cell: (88, 120.56, 124.96, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 54 16.00 O 1581 8.00 N 1443 7.00 C 5488 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS A 141 " - pdb=" SG CYS A 221 " distance=2.03 Simple disulfide: pdb=" SG CYS A 517 " - pdb=" SG CYS A 520 " distance=2.03 Simple disulfide: pdb=" SG CYS E 147 " - pdb=" SG CYS E 217 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.26 Conformation dependent library (CDL) restraints added in 1.8 seconds 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2118 Finding SS restraints... Secondary structure from input PDB file: 27 helices and 12 sheets defined 35.9% alpha, 21.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.01 Creating SS restraints... Processing helix chain 'A' and resid 68 through 96 removed outlier: 3.866A pdb=" N ALA A 72 " --> pdb=" O VAL A 68 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR A 82 " --> pdb=" O LEU A 78 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL A 89 " --> pdb=" O GLY A 85 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE A 90 " --> pdb=" O ASN A 86 " (cutoff:3.500A) Processing helix chain 'A' and resid 97 through 100 Processing helix chain 'A' and resid 104 through 120 removed outlier: 3.615A pdb=" N ILE A 116 " --> pdb=" O CYS A 112 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ILE A 117 " --> pdb=" O ALA A 113 " (cutoff:3.500A) Processing helix chain 'A' and resid 120 through 132 removed outlier: 3.815A pdb=" N THR A 127 " --> pdb=" O ASN A 123 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N TYR A 128 " --> pdb=" O LEU A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 137 through 172 removed outlier: 4.089A pdb=" N ASP A 142 " --> pdb=" O ASN A 138 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N LEU A 143 " --> pdb=" O LEU A 139 " (cutoff:3.500A) Processing helix chain 'A' and resid 181 through 206 removed outlier: 3.830A pdb=" N VAL A 187 " --> pdb=" O LYS A 183 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N MET A 188 " --> pdb=" O ARG A 184 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N SER A 196 " --> pdb=" O ALA A 192 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TRP A 200 " --> pdb=" O SER A 196 " (cutoff:3.500A) Proline residue: A 202 - end of helix Processing helix chain 'A' and resid 231 through 238 Processing helix chain 'A' and resid 240 through 265 Processing helix chain 'A' and resid 487 through 502 removed outlier: 3.953A pdb=" N GLN A 491 " --> pdb=" O LYS A 487 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE A 500 " --> pdb=" O ILE A 496 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ILE A 501 " --> pdb=" O LEU A 497 " (cutoff:3.500A) Processing helix chain 'A' and resid 504 through 517 removed outlier: 3.875A pdb=" N LEU A 512 " --> pdb=" O ASN A 508 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL A 513 " --> pdb=" O ILE A 509 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASN A 514 " --> pdb=" O MET A 510 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N THR A 515 " --> pdb=" O VAL A 511 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N PHE A 516 " --> pdb=" O LEU A 512 " (cutoff:3.500A) Processing helix chain 'A' and resid 522 through 532 removed outlier: 3.544A pdb=" N LEU A 528 " --> pdb=" O THR A 524 " (cutoff:3.500A) Processing helix chain 'A' and resid 534 through 544 Proline residue: A 541 - end of helix Processing helix chain 'A' and resid 548 through 561 Processing helix chain 'B' and resid 6 through 31 removed outlier: 3.961A pdb=" N ASP B 26 " --> pdb=" O ASN B 22 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLY B 27 " --> pdb=" O LEU B 23 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LYS B 29 " --> pdb=" O GLU B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 49 removed outlier: 3.744A pdb=" N ILE B 49 " --> pdb=" O LYS B 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 102 removed outlier: 3.604A pdb=" N ILE B 97 " --> pdb=" O ARG B 94 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLN B 98 " --> pdb=" O LYS B 95 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ASN B 101 " --> pdb=" O GLN B 98 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N ASP B 102 " --> pdb=" O CYS B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 117 through 130 Processing helix chain 'B' and resid 147 through 155 removed outlier: 3.743A pdb=" N GLU B 151 " --> pdb=" O ASP B 147 " (cutoff:3.500A) Processing helix chain 'B' and resid 159 through 164 removed outlier: 4.159A pdb=" N TYR B 163 " --> pdb=" O LYS B 159 " (cutoff:3.500A) Processing helix chain 'B' and resid 184 through 202 removed outlier: 3.550A pdb=" N ILE B 193 " --> pdb=" O ALA B 189 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N PHE B 197 " --> pdb=" O ILE B 193 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N ILE B 200 " --> pdb=" O GLU B 196 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 242 removed outlier: 3.573A pdb=" N GLU B 242 " --> pdb=" O MET B 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 24 removed outlier: 3.534A pdb=" N GLU C 10 " --> pdb=" O GLN C 6 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 34 Processing helix chain 'D' and resid 7 through 24 removed outlier: 3.582A pdb=" N ASN D 24 " --> pdb=" O LYS D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 29 through 43 removed outlier: 3.649A pdb=" N CYS D 41 " --> pdb=" O LEU D 37 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 48 removed outlier: 3.527A pdb=" N ASP D 48 " --> pdb=" O ALA D 45 " (cutoff:3.500A) Processing helix chain 'E' and resid 87 through 91 removed outlier: 3.512A pdb=" N THR E 91 " --> pdb=" O SER E 88 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 69 through 75 removed outlier: 3.648A pdb=" N PHE B 74 " --> pdb=" O PHE B 81 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N VAL B 86 " --> pdb=" O LEU B 38 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N GLY B 40 " --> pdb=" O VAL B 86 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N ARG B 35 " --> pdb=" O ALA B 105 " (cutoff:3.500A) removed outlier: 7.952A pdb=" N ILE B 107 " --> pdb=" O ARG B 35 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N LEU B 37 " --> pdb=" O ILE B 107 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N VAL B 109 " --> pdb=" O LEU B 37 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N LEU B 39 " --> pdb=" O VAL B 109 " (cutoff:3.500A) removed outlier: 8.636A pdb=" N ASP B 111 " --> pdb=" O LEU B 39 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N ILE B 106 " --> pdb=" O ILE B 140 " (cutoff:3.500A) removed outlier: 7.446A pdb=" N PHE B 142 " --> pdb=" O ILE B 106 " (cutoff:3.500A) removed outlier: 6.521A pdb=" N PHE B 108 " --> pdb=" O PHE B 142 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ASN B 144 " --> pdb=" O PHE B 108 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N VAL B 110 " --> pdb=" O ASN B 144 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 47 through 51 removed outlier: 3.718A pdb=" N ARG C 49 " --> pdb=" O ILE C 338 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLY C 330 " --> pdb=" O CYS C 317 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N CYS C 317 " --> pdb=" O GLY C 330 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 58 through 63 removed outlier: 3.683A pdb=" N SER C 74 " --> pdb=" O LYS C 78 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N LYS C 78 " --> pdb=" O SER C 74 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ASP C 83 " --> pdb=" O LYS C 89 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N LYS C 89 " --> pdb=" O ASP C 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 100 through 105 removed outlier: 6.891A pdb=" N GLY C 115 " --> pdb=" O MET C 101 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N CYS C 103 " --> pdb=" O ALA C 113 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ALA C 113 " --> pdb=" O CYS C 103 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N TYR C 105 " --> pdb=" O TYR C 111 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N TYR C 111 " --> pdb=" O TYR C 105 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N CYS C 121 " --> pdb=" O GLU C 138 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N GLU C 138 " --> pdb=" O CYS C 121 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N ILE C 123 " --> pdb=" O SER C 136 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 146 through 151 removed outlier: 3.544A pdb=" N CYS C 148 " --> pdb=" O SER C 160 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ASP C 170 " --> pdb=" O GLN C 176 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N GLN C 176 " --> pdb=" O ASP C 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 187 through 192 removed outlier: 3.554A pdb=" N GLN C 220 " --> pdb=" O LEU C 210 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N ASP C 212 " --> pdb=" O CYS C 218 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N CYS C 218 " --> pdb=" O ASP C 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 229 through 234 removed outlier: 6.260A pdb=" N ASP C 254 " --> pdb=" O GLU C 260 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N GLU C 260 " --> pdb=" O ASP C 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 273 through 278 removed outlier: 3.521A pdb=" N SER C 275 " --> pdb=" O GLY C 288 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N CYS C 294 " --> pdb=" O VAL C 307 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N VAL C 307 " --> pdb=" O CYS C 294 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N VAL C 296 " --> pdb=" O ALA C 305 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AB1, first strand: chain 'E' and resid 10 through 12 removed outlier: 5.886A pdb=" N GLY E 10 " --> pdb=" O THR E 118 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N THR E 115 " --> pdb=" O TYR E 94 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N MET E 34 " --> pdb=" O TYR E 50 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N TYR E 50 " --> pdb=" O MET E 34 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N TRP E 36 " --> pdb=" O VAL E 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 134 through 136 removed outlier: 6.632A pdb=" N LEU E 162 " --> pdb=" O TYR E 178 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N TYR E 178 " --> pdb=" O LEU E 162 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N TRP E 164 " --> pdb=" O LEU E 176 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 143 through 148 400 hydrogen bonds defined for protein. 1128 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: 2.54 Time building geometry restraints manager: 3.54 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1374 1.31 - 1.43: 2450 1.43 - 1.56: 4851 1.56 - 1.68: 3 1.68 - 1.81: 76 Bond restraints: 8754 Sorted by residual: bond pdb=" C TYR E 178 " pdb=" N ARG E 179 " ideal model delta sigma weight residual 1.333 1.419 -0.086 1.39e-02 5.18e+03 3.85e+01 bond pdb=" N PRO B 173 " pdb=" CA PRO B 173 " ideal model delta sigma weight residual 1.467 1.424 0.043 1.21e-02 6.83e+03 1.27e+01 bond pdb=" C ARG E 179 " pdb=" N MET E 180 " ideal model delta sigma weight residual 1.332 1.289 0.043 1.40e-02 5.10e+03 9.62e+00 bond pdb=" C TYR E 95 " pdb=" N CYS E 96 " ideal model delta sigma weight residual 1.330 1.368 -0.038 1.32e-02 5.74e+03 8.27e+00 bond pdb=" N PHE B 167 " pdb=" CA PHE B 167 " ideal model delta sigma weight residual 1.459 1.493 -0.034 1.19e-02 7.06e+03 8.20e+00 ... (remaining 8749 not shown) Histogram of bond angle deviations from ideal: 99.34 - 115.29: 5524 115.29 - 131.23: 6381 131.23 - 147.17: 27 147.17 - 163.12: 0 163.12 - 179.06: 2 Bond angle restraints: 11934 Sorted by residual: angle pdb=" CA TYR E 223 " pdb=" C TYR E 223 " pdb=" O TYR E 223 " ideal model delta sigma weight residual 120.25 110.12 10.13 1.08e+00 8.57e-01 8.80e+01 angle pdb=" CA TYR E 223 " pdb=" C TYR E 223 " pdb=" N PRO E 224 " ideal model delta sigma weight residual 118.23 125.10 -6.87 9.20e-01 1.18e+00 5.57e+01 angle pdb=" N ASP B 175 " pdb=" CA ASP B 175 " pdb=" C ASP B 175 " ideal model delta sigma weight residual 111.28 103.98 7.30 1.09e+00 8.42e-01 4.48e+01 angle pdb=" N PRO B 173 " pdb=" CA PRO B 173 " pdb=" C PRO B 173 " ideal model delta sigma weight residual 111.14 101.09 10.05 1.56e+00 4.11e-01 4.15e+01 angle pdb=" N ALA B 176 " pdb=" CA ALA B 176 " pdb=" C ALA B 176 " ideal model delta sigma weight residual 109.23 99.98 9.25 1.55e+00 4.16e-01 3.56e+01 ... (remaining 11929 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.93: 4937 28.93 - 57.86: 212 57.86 - 86.79: 21 86.79 - 115.72: 0 115.72 - 144.65: 1 Dihedral angle restraints: 5171 sinusoidal: 1891 harmonic: 3280 Sorted by residual: dihedral pdb=" CB CYS A 517 " pdb=" SG CYS A 517 " pdb=" SG CYS A 520 " pdb=" CB CYS A 520 " ideal model delta sinusoidal sigma weight residual -86.00 -147.99 61.99 1 1.00e+01 1.00e-02 5.09e+01 dihedral pdb=" C CYS C 233 " pdb=" N CYS C 233 " pdb=" CA CYS C 233 " pdb=" CB CYS C 233 " ideal model delta harmonic sigma weight residual -122.60 -111.46 -11.14 0 2.50e+00 1.60e-01 1.98e+01 dihedral pdb=" C05 IXO A 801 " pdb=" C06 IXO A 801 " pdb=" C07 IXO A 801 " pdb=" C08 IXO A 801 " ideal model delta sinusoidal sigma weight residual 181.37 36.72 144.65 1 3.00e+01 1.11e-03 1.94e+01 ... (remaining 5168 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.066: 1189 0.066 - 0.132: 177 0.132 - 0.199: 14 0.199 - 0.265: 9 0.265 - 0.331: 3 Chirality restraints: 1392 Sorted by residual: chirality pdb=" CBG Y01 A 802 " pdb=" CAQ Y01 A 802 " pdb=" CBD Y01 A 802 " pdb=" CBI Y01 A 802 " both_signs ideal model delta sigma weight residual False -2.33 -2.66 0.33 2.00e-01 2.50e+01 2.74e+00 chirality pdb=" CBF Y01 A 802 " pdb=" CAS Y01 A 802 " pdb=" CBD Y01 A 802 " pdb=" CBH Y01 A 802 " both_signs ideal model delta sigma weight residual False -2.45 -2.77 0.32 2.00e-01 2.50e+01 2.57e+00 chirality pdb=" CA ARG B 169 " pdb=" N ARG B 169 " pdb=" C ARG B 169 " pdb=" CB ARG B 169 " both_signs ideal model delta sigma weight residual False 2.51 2.82 -0.31 2.00e-01 2.50e+01 2.37e+00 ... (remaining 1389 not shown) Planarity restraints: 1500 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TYR E 223 " -0.021 2.00e-02 2.50e+03 4.16e-02 1.73e+01 pdb=" C TYR E 223 " 0.072 2.00e-02 2.50e+03 pdb=" O TYR E 223 " -0.025 2.00e-02 2.50e+03 pdb=" N PRO E 224 " -0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO B 165 " 0.018 2.00e-02 2.50e+03 3.62e-02 1.31e+01 pdb=" C PRO B 165 " -0.063 2.00e-02 2.50e+03 pdb=" O PRO B 165 " 0.024 2.00e-02 2.50e+03 pdb=" N GLU B 166 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET A 131 " -0.016 2.00e-02 2.50e+03 3.21e-02 1.03e+01 pdb=" C MET A 131 " 0.055 2.00e-02 2.50e+03 pdb=" O MET A 131 " -0.021 2.00e-02 2.50e+03 pdb=" N ASN A 132 " -0.019 2.00e-02 2.50e+03 ... (remaining 1497 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 1861 2.78 - 3.31: 7462 3.31 - 3.84: 14339 3.84 - 4.37: 16774 4.37 - 4.90: 29326 Nonbonded interactions: 69762 Sorted by model distance: nonbonded pdb=" OE2 GLU B 8 " pdb=" OH TYR E 163 " model vdw 2.248 2.440 nonbonded pdb=" O ILE C 58 " pdb=" OG SER C 316 " model vdw 2.262 2.440 nonbonded pdb=" OG1 THR C 128 " pdb=" O ARG C 129 " model vdw 2.278 2.440 nonbonded pdb=" OD1 ASP E 211 " pdb=" OH TYR E 215 " model vdw 2.280 2.440 nonbonded pdb=" O GLN C 75 " pdb=" OG SER C 98 " model vdw 2.313 2.440 ... (remaining 69757 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== 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: 1.170 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: 5.150 Check model and map are aligned: 0.140 Set scattering table: 0.080 Process input model: 26.990 Find NCS groups from input model: 0.270 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: 0.010 Load rotamer database and sin/cos tables:12.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 45.910 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7620 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 : 0.004 0.086 8754 Z= 0.271 Angle : 0.800 10.132 11934 Z= 0.488 Chirality : 0.052 0.331 1392 Planarity : 0.006 0.071 1500 Dihedral : 15.373 144.649 3044 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 9.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 0.34 % Allowed : 14.56 % Favored : 85.09 % Cbeta Deviations : 0.19 % Peptide Plane: Cis-proline : 2.94 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.23), residues: 1111 helix: -2.53 (0.18), residues: 364 sheet: 0.50 (0.31), residues: 286 loop : -0.96 (0.27), residues: 461 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP A 531 HIS 0.009 0.002 HIS E 35 PHE 0.016 0.001 PHE C 234 TYR 0.034 0.002 TYR B 170 ARG 0.017 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 168 time to evaluate : 0.882 Fit side-chains REVERT: C 283 ARG cc_start: 0.8430 (tpt-90) cc_final: 0.8079 (tpt90) REVERT: E 68 PHE cc_start: 0.8234 (m-10) cc_final: 0.7832 (m-10) REVERT: E 211 ASP cc_start: 0.7398 (t0) cc_final: 0.7043 (t0) outliers start: 3 outliers final: 0 residues processed: 169 average time/residue: 0.9157 time to fit residues: 167.3161 Evaluate side-chains 163 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 163 time to evaluate : 0.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 92 optimal weight: 1.9990 chunk 83 optimal weight: 2.9990 chunk 46 optimal weight: 1.9990 chunk 28 optimal weight: 0.5980 chunk 56 optimal weight: 1.9990 chunk 44 optimal weight: 0.9990 chunk 86 optimal weight: 0.6980 chunk 33 optimal weight: 2.9990 chunk 52 optimal weight: 0.8980 chunk 64 optimal weight: 0.9980 chunk 99 optimal weight: 4.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 132 ASN A 514 ASN A 536 ASN C 230 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7674 moved from start: 0.1353 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 8754 Z= 0.280 Angle : 0.559 5.888 11934 Z= 0.303 Chirality : 0.044 0.180 1392 Planarity : 0.004 0.050 1500 Dihedral : 6.731 58.558 1293 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.88 % Favored : 97.12 % Rotamer: Outliers : 2.75 % Allowed : 15.48 % Favored : 81.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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: -0.16 (0.25), residues: 1111 helix: 0.13 (0.26), residues: 374 sheet: 0.41 (0.30), residues: 299 loop : -0.53 (0.30), residues: 438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 169 HIS 0.005 0.001 HIS B 209 PHE 0.022 0.002 PHE A 225 TYR 0.014 0.002 TYR A 128 ARG 0.007 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 203 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 179 time to evaluate : 0.979 Fit side-chains REVERT: A 493 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7845 (mt) REVERT: C 283 ARG cc_start: 0.8487 (tpt-90) cc_final: 0.8145 (tpp80) REVERT: E 68 PHE cc_start: 0.8294 (m-10) cc_final: 0.7922 (m-10) REVERT: E 211 ASP cc_start: 0.7495 (t0) cc_final: 0.7067 (t0) outliers start: 24 outliers final: 10 residues processed: 189 average time/residue: 0.9466 time to fit residues: 193.5478 Evaluate side-chains 191 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 180 time to evaluate : 0.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain E residue 7 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 55 optimal weight: 1.9990 chunk 31 optimal weight: 2.9990 chunk 83 optimal weight: 0.9990 chunk 68 optimal weight: 1.9990 chunk 27 optimal weight: 0.8980 chunk 100 optimal weight: 3.9990 chunk 108 optimal weight: 0.6980 chunk 89 optimal weight: 2.9990 chunk 99 optimal weight: 0.6980 chunk 34 optimal weight: 0.5980 chunk 80 optimal weight: 0.9980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 86 ASN A 514 ASN A 536 ASN B 123 ASN C 230 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 2.196 Molprobity Statistics. All-atom Clashscore : 6.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 3.78 % Allowed : 16.40 % Favored : 79.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 179 time to evaluate : 1.046 Fit side-chains REVERT: A 493 LEU cc_start: 0.8166 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8290 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8454 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8494 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7477 (t0) cc_final: 0.7050 (t0) outliers start: 33 outliers final: 19 residues processed: 194 average time/residue: 0.8773 time to fit residues: 185.1235 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 98 optimal weight: 0.9980 chunk 75 optimal weight: 0.0670 chunk 51 optimal weight: 5.9990 chunk 11 optimal weight: 3.9990 chunk 47 optimal weight: 0.9990 chunk 67 optimal weight: 2.9990 chunk 100 optimal weight: 1.9990 chunk 106 optimal weight: 1.9990 chunk 52 optimal weight: 0.1980 chunk 95 optimal weight: 2.9990 chunk 28 optimal weight: 0.9990 overall best weight: 0.6522 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 1.006 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9261 time to fit residues: 185.9047 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.869 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 88 optimal weight: 2.9990 chunk 60 optimal weight: 0.9980 chunk 1 optimal weight: 3.9990 chunk 79 optimal weight: 3.9990 chunk 43 optimal weight: 0.8980 chunk 90 optimal weight: 1.9990 chunk 73 optimal weight: 0.5980 chunk 0 optimal weight: 7.9990 chunk 54 optimal weight: 0.9980 chunk 95 optimal weight: 0.8980 chunk 26 optimal weight: 0.5980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 1.124 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9599 time to fit residues: 191.8720 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.864 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 35 optimal weight: 0.8980 chunk 95 optimal weight: 0.6980 chunk 21 optimal weight: 0.0870 chunk 62 optimal weight: 0.0370 chunk 26 optimal weight: 0.9990 chunk 106 optimal weight: 1.9990 chunk 88 optimal weight: 0.0970 chunk 49 optimal weight: 9.9990 chunk 8 optimal weight: 0.5980 chunk 55 optimal weight: 0.5980 chunk 102 optimal weight: 2.9990 overall best weight: 0.2834 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 8.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.850 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9277 time to fit residues: 185.6595 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 11 optimal weight: 0.7980 chunk 60 optimal weight: 0.9980 chunk 77 optimal weight: 0.0870 chunk 89 optimal weight: 1.9990 chunk 59 optimal weight: 0.9980 chunk 106 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 48 optimal weight: 0.9980 chunk 65 optimal weight: 1.9990 chunk 42 optimal weight: 2.9990 overall best weight: 0.7758 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 1.033 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9431 time to fit residues: 189.2880 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 1.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 63 optimal weight: 2.9990 chunk 31 optimal weight: 0.9980 chunk 20 optimal weight: 0.2980 chunk 67 optimal weight: 2.9990 chunk 72 optimal weight: 0.5980 chunk 52 optimal weight: 3.9990 chunk 9 optimal weight: 0.3980 chunk 83 optimal weight: 0.7980 chunk 96 optimal weight: 1.9990 chunk 101 optimal weight: 0.4980 chunk 92 optimal weight: 1.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 1.005 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9154 time to fit residues: 183.6712 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 2.026 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 98 optimal weight: 1.9990 chunk 101 optimal weight: 0.0980 chunk 59 optimal weight: 1.9990 chunk 43 optimal weight: 0.7980 chunk 77 optimal weight: 0.4980 chunk 30 optimal weight: 0.9980 chunk 89 optimal weight: 0.5980 chunk 93 optimal weight: 0.0170 chunk 64 optimal weight: 1.9990 chunk 104 optimal weight: 0.9980 chunk 63 optimal weight: 0.8980 overall best weight: 0.4018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.948 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9129 time to fit residues: 182.7622 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.907 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 49 optimal weight: 10.0000 chunk 72 optimal weight: 0.7980 chunk 109 optimal weight: 0.7980 chunk 100 optimal weight: 3.9990 chunk 87 optimal weight: 0.3980 chunk 9 optimal weight: 0.4980 chunk 67 optimal weight: 0.9980 chunk 53 optimal weight: 2.9990 chunk 69 optimal weight: 1.9990 chunk 92 optimal weight: 2.9990 chunk 26 optimal weight: 0.5980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2222 Ramachandran restraints generated. 1111 Oldfield, 0 Emsley, 1111 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 1.069 Fit side-chains REVERT: A 493 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7810 (mt) REVERT: E 68 PHE cc_start: 0.8292 (m-10) cc_final: 0.7936 (m-10) REVERT: E 78 THR cc_start: 0.8452 (t) cc_final: 0.8236 (m) REVERT: E 93 MET cc_start: 0.8492 (OUTLIER) cc_final: 0.8051 (ttp) REVERT: E 211 ASP cc_start: 0.7475 (t0) cc_final: 0.7050 (t0) outliers start: 21 outliers final: 19 residues processed: 185 average time/residue: 0.9160 time to fit residues: 183.6377 Evaluate side-chains 197 residues out of total 969 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 176 time to evaluate : 0.970 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 508 ASN Chi-restraints excluded: chain A residue 513 VAL Chi-restraints excluded: chain A residue 528 LEU Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 550 THR Chi-restraints excluded: chain B residue 128 ILE Chi-restraints excluded: chain B residue 149 LEU Chi-restraints excluded: chain B residue 152 LYS Chi-restraints excluded: chain C residue 52 ARG Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 232 ILE Chi-restraints excluded: chain C residue 261 LEU Chi-restraints excluded: chain C residue 277 SER Chi-restraints excluded: chain C residue 336 LEU Chi-restraints excluded: chain E residue 23 SER Chi-restraints excluded: chain E residue 30 SER Chi-restraints excluded: chain E residue 63 THR Chi-restraints excluded: chain E residue 93 MET Chi-restraints excluded: chain E residue 150 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 110 random chunks: chunk 80 optimal weight: 0.5980 chunk 12 optimal weight: 0.9990 chunk 24 optimal weight: 0.9990 chunk 87 optimal weight: 0.3980 chunk 36 optimal weight: 1.9990 chunk 89 optimal weight: 0.5980 chunk 11 optimal weight: 1.9990 chunk 16 optimal weight: 0.0020 chunk 76 optimal weight: 0.7980 chunk 4 optimal weight: 0.6980 chunk 63 optimal weight: 2.9990 overall best weight: 0.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 514 ASN A 536 ASN ** C 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.139287 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.120785 restraints weight = 11798.860| |-----------------------------------------------------------------------------| r_work (start): 0.3582 rms_B_bonded: 1.80 r_work: 0.3478 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.3331 rms_B_bonded: 4.10 restraints_weight: 0.2500 r_work (final): 0.3331 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7694 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 8754 Z= 0.265 Angle : 0.554 7.615 11934 Z= 0.296 Chirality : 0.043 0.162 1392 Planarity : 0.004 0.044 1500 Dihedral : 6.548 58.754 1293 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 9.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 2.41 % Allowed : 17.89 % Favored : 79.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.94 % 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 (0.26), residues: 1111 helix: 0.84 (0.28), residues: 369 sheet: 0.37 (0.30), residues: 299 loop : -0.49 (0.30), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 169 HIS 0.009 0.002 HIS B 82 PHE 0.022 0.002 PHE A 225 TYR 0.011 0.001 TYR A 128 ARG 0.005 0.000 ARG C 219 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3700.21 seconds wall clock time: 66 minutes 24.61 seconds (3984.61 seconds total)