Starting phenix.real_space_refine on Sat Jun 7 00:41:27 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7t11_25587/06_2025/7t11_25587_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/7t11_25587/06_2025/7t11_25587.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7t11_25587/06_2025/7t11_25587.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7t11_25587/06_2025/7t11_25587.map" model { file = "/net/cci-nas-00/data/ceres_data/7t11_25587/06_2025/7t11_25587_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7t11_25587/06_2025/7t11_25587_neut.cif" } resolution = 2.7 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= -0.000 sd= 0.097 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 58 5.16 5 C 5245 2.51 5 N 1383 2.21 5 O 1465 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 6 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 8151 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 1563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1563 Classifications: {'peptide': 218} Incomplete info: {'truncation_to_alanine': 64} Link IDs: {'PTRANS': 2, 'TRANS': 215} Chain breaks: 2 Unresolved non-hydrogen bonds: 202 Unresolved non-hydrogen angles: 245 Unresolved non-hydrogen dihedrals: 159 Unresolved non-hydrogen chiralities: 13 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 15, 'ARG:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 10} Unresolved non-hydrogen planarities: 112 Chain: "B" Number of atoms: 2490 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2490 Classifications: {'peptide': 338} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 29} Link IDs: {'PTRANS': 5, 'TRANS': 332} Unresolved non-hydrogen bonds: 111 Unresolved non-hydrogen angles: 135 Unresolved non-hydrogen dihedrals: 87 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 4, 'GLU:plan': 6, 'ARG:plan': 6, 'ASN:plan1': 2, 'ASP:plan': 5} Unresolved non-hydrogen planarities: 91 Chain: "C" Number of atoms: 362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 362 Classifications: {'peptide': 57} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 4, 'TRANS': 52} Unresolved non-hydrogen bonds: 76 Unresolved non-hydrogen angles: 91 Unresolved non-hydrogen dihedrals: 61 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 5, 'ARG:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 46 Chain: "S" Number of atoms: 1642 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1642 Classifications: {'peptide': 228} Incomplete info: {'truncation_to_alanine': 41} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 217} Chain breaks: 3 Unresolved non-hydrogen bonds: 114 Unresolved non-hydrogen angles: 138 Unresolved non-hydrogen dihedrals: 90 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 6, 'ARG:plan': 4, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 58 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 28 Classifications: {'peptide': 3} Modifications used: {'PEPT-D': 1} Link IDs: {'TRANS': 2} Chain: "P" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 43 Unusual residues: {'THO': 1} Classifications: {'peptide': 4, 'undetermined': 1} Modifications used: {'PEPT-D': 1} Link IDs: {'TRANS': 4} Chain: "R" Number of atoms: 2023 Number of conformers: 1 Conformer: "" Number of residues, atoms: 285, 2023 Classifications: {'peptide': 285} Incomplete info: {'truncation_to_alanine': 67} Link IDs: {'PTRANS': 11, 'TRANS': 273} Unresolved non-hydrogen bonds: 253 Unresolved non-hydrogen angles: 309 Unresolved non-hydrogen dihedrals: 222 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 2, 'TYR:plan': 1, 'ASN:plan1': 3, 'TRP:plan': 2, 'ASP:plan': 1, 'PHE:plan': 4, 'GLU:plan': 2, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 122 Time building chain proxies: 5.77, per 1000 atoms: 0.71 Number of scatterers: 8151 At special positions: 0 Unit cell: (99.6957, 121.85, 113.329, 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 58 16.00 O 1465 8.00 N 1383 7.00 C 5245 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=3, symmetry=0 Simple disulfide: pdb=" SG CYS S 147 " - pdb=" SG CYS S 217 " distance=2.04 Simple disulfide: pdb=" SG CYS P 2 " - pdb=" SG CYS P 7 " distance=2.03 Simple disulfide: pdb=" SG CYS R 115 " - pdb=" SG CYS R 193 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied TRANS " DTR P 4 " - " PHE P 3 " Time building additional restraints: 2.28 Conformation dependent library (CDL) restraints added in 981.5 milliseconds 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Skipped Input residue name is d-peptide pdb=" CB DPN P 1 " pdb=" CB DTR P 4 " Number of C-beta restraints generated: 2116 Finding SS restraints... Secondary structure from input PDB file: 29 helices and 15 sheets defined 37.8% alpha, 23.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.94 Creating SS restraints... Processing helix chain 'A' and resid 6 through 31 removed outlier: 3.513A pdb=" N ASN A 22 " --> pdb=" O MET A 18 " (cutoff:3.500A) Processing helix chain 'A' and resid 45 through 53 Processing helix chain 'A' and resid 207 through 212 removed outlier: 4.199A pdb=" N TRP A 211 " --> pdb=" O GLU A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 216 Processing helix chain 'A' and resid 241 through 255 removed outlier: 3.769A pdb=" N ALA A 245 " --> pdb=" O ASN A 241 " (cutoff:3.500A) Processing helix chain 'A' and resid 270 through 281 removed outlier: 3.886A pdb=" N LYS A 279 " --> pdb=" O GLU A 275 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ARG A 280 " --> pdb=" O GLU A 276 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 286 removed outlier: 4.010A pdb=" N ILE A 285 " --> pdb=" O PRO A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 309 Processing helix chain 'A' and resid 329 through 352 removed outlier: 3.528A pdb=" N GLN A 333 " --> pdb=" O THR A 329 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ASP A 341 " --> pdb=" O ASP A 337 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL A 342 " --> pdb=" O ALA A 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 26 Processing helix chain 'B' and resid 29 through 34 Processing helix chain 'C' and resid 8 through 24 removed outlier: 3.593A pdb=" N ASN C 24 " --> pdb=" O LYS C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 29 through 43 removed outlier: 3.671A pdb=" N ALA C 33 " --> pdb=" O LYS C 29 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N CYS C 41 " --> pdb=" O LEU C 37 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU C 42 " --> pdb=" O MET C 38 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ALA C 43 " --> pdb=" O ALA C 39 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 48 removed outlier: 3.520A pdb=" N GLU C 47 " --> pdb=" O HIS C 44 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ASP C 48 " --> pdb=" O ALA C 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 44 through 48' Processing helix chain 'S' and resid 28 through 32 Processing helix chain 'S' and resid 208 through 212 removed outlier: 3.641A pdb=" N VAL S 212 " --> pdb=" O ALA S 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 71 removed outlier: 3.600A pdb=" N ILE R 49 " --> pdb=" O VAL R 45 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N TYR R 50 " --> pdb=" O LEU R 46 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE R 51 " --> pdb=" O THR R 47 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N CYS R 54 " --> pdb=" O TYR R 50 " (cutoff:3.500A) Processing helix chain 'R' and resid 76 through 94 Processing helix chain 'R' and resid 95 through 105 removed outlier: 4.318A pdb=" N LEU R 99 " --> pdb=" O GLY R 95 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET R 101 " --> pdb=" O PRO R 97 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLN R 102 " --> pdb=" O PHE R 98 " (cutoff:3.500A) Processing helix chain 'R' and resid 111 through 146 removed outlier: 3.635A pdb=" N CYS R 115 " --> pdb=" O GLY R 111 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR R 120 " --> pdb=" O ARG R 116 " (cutoff:3.500A) Processing helix chain 'R' and resid 149 through 154 removed outlier: 4.058A pdb=" N LYS R 152 " --> pdb=" O LYS R 149 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ARG R 154 " --> pdb=" O ALA R 151 " (cutoff:3.500A) Processing helix chain 'R' and resid 155 through 174 removed outlier: 3.553A pdb=" N MET R 164 " --> pdb=" O LYS R 160 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 180 removed outlier: 3.540A pdb=" N MET R 178 " --> pdb=" O ILE R 174 " (cutoff:3.500A) Processing helix chain 'R' and resid 201 through 215 removed outlier: 3.720A pdb=" N TYR R 205 " --> pdb=" O SER R 201 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N LEU R 215 " --> pdb=" O TYR R 211 " (cutoff:3.500A) Processing helix chain 'R' and resid 217 through 236 Processing helix chain 'R' and resid 244 through 280 removed outlier: 4.014A pdb=" N LYS R 253 " --> pdb=" O ARG R 249 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N VAL R 254 " --> pdb=" O ASN R 250 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N THR R 255 " --> pdb=" O LEU R 251 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE R 265 " --> pdb=" O VAL R 261 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE R 266 " --> pdb=" O VAL R 262 " (cutoff:3.500A) Proline residue: R 271 - end of helix Processing helix chain 'R' and resid 287 through 304 removed outlier: 3.939A pdb=" N VAL R 299 " --> pdb=" O ASP R 295 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU R 300 " --> pdb=" O PHE R 296 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N THR R 301 " --> pdb=" O VAL R 297 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N TYR R 302 " --> pdb=" O VAL R 298 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ASN R 304 " --> pdb=" O LEU R 300 " (cutoff:3.500A) Processing helix chain 'R' and resid 307 through 313 Processing helix chain 'R' and resid 316 through 327 removed outlier: 3.755A pdb=" N GLN R 324 " --> pdb=" O LYS R 320 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ASN R 325 " --> pdb=" O LYS R 321 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N VAL R 326 " --> pdb=" O SER R 322 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 185 through 190 removed outlier: 3.569A pdb=" N VAL A 185 " --> pdb=" O ASP A 200 " (cutoff:3.500A) removed outlier: 7.076A pdb=" N LYS A 35 " --> pdb=" O ALA A 220 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N ILE A 222 " --> pdb=" O LYS A 35 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N LEU A 37 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 7.915A pdb=" N CYS A 224 " --> pdb=" O LEU A 37 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N LEU A 39 " --> pdb=" O CYS A 224 " (cutoff:3.500A) removed outlier: 9.098A pdb=" N ALA A 226 " --> pdb=" O LEU A 39 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N ILE A 221 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N PHE A 267 " --> pdb=" O ILE A 221 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N PHE A 223 " --> pdb=" O PHE A 267 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N ASN A 269 " --> pdb=" O PHE A 223 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N VAL A 225 " --> pdb=" O ASN A 269 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 46 through 51 removed outlier: 3.628A pdb=" N ARG B 46 " --> pdb=" O ASN B 340 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN B 340 " --> pdb=" O ARG B 46 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE B 338 " --> pdb=" O ARG B 48 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N THR B 50 " --> pdb=" O LEU B 336 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU B 336 " --> pdb=" O THR B 50 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N ALA B 328 " --> pdb=" O LEU B 318 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N LEU B 318 " --> pdb=" O ALA B 328 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N GLY B 330 " --> pdb=" O SER B 316 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 58 through 63 removed outlier: 3.873A pdb=" N ALA B 60 " --> pdb=" O ALA B 73 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N SER B 74 " --> pdb=" O LYS B 78 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LYS B 78 " --> pdb=" O SER B 74 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N HIS B 91 " --> pdb=" O ILE B 81 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ASP B 83 " --> pdb=" O LYS B 89 " (cutoff:3.500A) removed outlier: 5.926A pdb=" N LYS B 89 " --> pdb=" O ASP B 83 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 100 through 105 removed outlier: 7.046A pdb=" N GLY B 115 " --> pdb=" O MET B 101 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N CYS B 103 " --> pdb=" O ALA B 113 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N ALA B 113 " --> pdb=" O CYS B 103 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N TYR B 105 " --> pdb=" O TYR B 111 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N TYR B 111 " --> pdb=" O TYR B 105 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N CYS B 121 " --> pdb=" O GLU B 138 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N GLU B 138 " --> pdb=" O CYS B 121 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE B 123 " --> pdb=" O SER B 136 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG B 134 " --> pdb=" O ASN B 125 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 146 through 151 removed outlier: 3.855A pdb=" N CYS B 148 " --> pdb=" O SER B 160 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ILE B 157 " --> pdb=" O TRP B 169 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N CYS B 166 " --> pdb=" O THR B 179 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N THR B 179 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU B 168 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLN B 175 " --> pdb=" O ASP B 170 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 187 through 192 removed outlier: 6.992A pdb=" N GLY B 202 " --> pdb=" O MET B 188 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N LEU B 190 " --> pdb=" O VAL B 200 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N VAL B 200 " --> pdb=" O LEU B 190 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LEU B 192 " --> pdb=" O LEU B 198 " (cutoff:3.500A) removed outlier: 7.347A pdb=" N LEU B 198 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE B 199 " --> pdb=" O TRP B 211 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N SER B 207 " --> pdb=" O ALA B 203 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N GLN B 220 " --> pdb=" O LEU B 210 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N ASP B 212 " --> pdb=" O CYS B 218 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N CYS B 218 " --> pdb=" O ASP B 212 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 229 through 234 removed outlier: 6.627A pdb=" N GLY B 244 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N ILE B 232 " --> pdb=" O ALA B 242 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ALA B 242 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 4.941A pdb=" N PHE B 234 " --> pdb=" O ALA B 240 " (cutoff:3.500A) removed outlier: 7.118A pdb=" N ALA B 240 " --> pdb=" O PHE B 234 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N ARG B 251 " --> pdb=" O THR B 243 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N CYS B 250 " --> pdb=" O THR B 263 " (cutoff:3.500A) removed outlier: 4.488A pdb=" N THR B 263 " --> pdb=" O CYS B 250 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N LEU B 252 " --> pdb=" O LEU B 261 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLN B 259 " --> pdb=" O ASP B 254 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 273 through 278 removed outlier: 3.866A pdb=" N SER B 275 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N CYS B 294 " --> pdb=" O VAL B 307 " (cutoff:3.500A) removed outlier: 4.462A pdb=" N VAL B 307 " --> pdb=" O CYS B 294 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N VAL B 296 " --> pdb=" O ALA B 305 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'S' and resid 3 through 7 Processing sheet with id=AB1, first strand: chain 'S' and resid 10 through 12 removed outlier: 6.051A pdb=" N GLY S 10 " --> pdb=" O THR S 118 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N MET S 34 " --> pdb=" O TYR S 50 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N TYR S 50 " --> pdb=" O MET S 34 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N TRP S 36 " --> pdb=" O VAL S 48 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'S' and resid 10 through 12 removed outlier: 6.051A pdb=" N GLY S 10 " --> pdb=" O THR S 118 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N PHE S 110 " --> pdb=" O ARG S 98 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'S' and resid 128 through 129 removed outlier: 3.538A pdb=" N VAL S 143 " --> pdb=" O ILE S 204 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N PHE S 200 " --> pdb=" O CYS S 147 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N SER S 194 " --> pdb=" O THR S 201 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'S' and resid 174 through 177 removed outlier: 6.751A pdb=" N TRP S 164 " --> pdb=" O LEU S 176 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'P' and resid 2 through 3 Processing sheet with id=AB6, first strand: chain 'R' and resid 182 through 185 401 hydrogen bonds defined for protein. 1143 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: 2.37 Time building geometry restraints manager: 2.68 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: 1297 1.31 - 1.44: 2327 1.44 - 1.56: 4621 1.56 - 1.69: 0 1.69 - 1.82: 81 Bond restraints: 8326 Sorted by residual: bond pdb=" C THO P 8 " pdb=" O THO P 8 " ideal model delta sigma weight residual 1.231 1.410 -0.179 2.00e-02 2.50e+03 8.00e+01 bond pdb=" C ILE S 177 " pdb=" O ILE S 177 " ideal model delta sigma weight residual 1.236 1.195 0.041 9.90e-03 1.02e+04 1.74e+01 bond pdb=" CA ASN S 182 " pdb=" C ASN S 182 " ideal model delta sigma weight residual 1.525 1.464 0.061 2.10e-02 2.27e+03 8.45e+00 bond pdb=" C TYR S 178 " pdb=" O TYR S 178 " ideal model delta sigma weight residual 1.234 1.199 0.035 1.26e-02 6.30e+03 7.88e+00 bond pdb=" C LEU S 183 " pdb=" O LEU S 183 " ideal model delta sigma weight residual 1.234 1.201 0.033 1.22e-02 6.72e+03 7.48e+00 ... (remaining 8321 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.99: 11199 1.99 - 3.98: 149 3.98 - 5.97: 20 5.97 - 7.96: 2 7.96 - 9.95: 3 Bond angle restraints: 11373 Sorted by residual: angle pdb=" C ARG S 179 " pdb=" N MET S 180 " pdb=" CA MET S 180 " ideal model delta sigma weight residual 121.70 131.65 -9.95 1.80e+00 3.09e-01 3.05e+01 angle pdb=" CA THO P 8 " pdb=" C THO P 8 " pdb=" O THO P 8 " ideal model delta sigma weight residual 120.80 112.17 8.63 1.70e+00 3.46e-01 2.58e+01 angle pdb=" CA ILE S 177 " pdb=" C ILE S 177 " pdb=" N TYR S 178 " ideal model delta sigma weight residual 116.18 120.44 -4.26 1.24e+00 6.50e-01 1.18e+01 angle pdb=" N GLN R 187 " pdb=" CA GLN R 187 " pdb=" C GLN R 187 " ideal model delta sigma weight residual 110.35 105.62 4.73 1.38e+00 5.25e-01 1.17e+01 angle pdb=" N ARG R 190 " pdb=" CA ARG R 190 " pdb=" C ARG R 190 " ideal model delta sigma weight residual 108.38 112.70 -4.32 1.35e+00 5.49e-01 1.02e+01 ... (remaining 11368 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.38: 4582 17.38 - 34.75: 192 34.75 - 52.13: 38 52.13 - 69.51: 4 69.51 - 86.89: 4 Dihedral angle restraints: 4820 sinusoidal: 1539 harmonic: 3281 Sorted by residual: dihedral pdb=" CA TRP B 82 " pdb=" C TRP B 82 " pdb=" N ASP B 83 " pdb=" CA ASP B 83 " ideal model delta harmonic sigma weight residual 180.00 159.64 20.36 0 5.00e+00 4.00e-02 1.66e+01 dihedral pdb=" N MET S 180 " pdb=" C MET S 180 " pdb=" CA MET S 180 " pdb=" CB MET S 180 " ideal model delta harmonic sigma weight residual 122.80 131.98 -9.18 0 2.50e+00 1.60e-01 1.35e+01 dihedral pdb=" CA PHE S 32 " pdb=" C PHE S 32 " pdb=" N GLY S 33 " pdb=" CA GLY S 33 " ideal model delta harmonic sigma weight residual 180.00 163.55 16.45 0 5.00e+00 4.00e-02 1.08e+01 ... (remaining 4817 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.082: 1254 0.082 - 0.164: 96 0.164 - 0.245: 1 0.245 - 0.327: 1 0.327 - 0.409: 1 Chirality restraints: 1353 Sorted by residual: chirality pdb=" CA MET S 180 " pdb=" N MET S 180 " pdb=" C MET S 180 " pdb=" CB MET S 180 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.18e+00 chirality pdb=" CA ARG S 179 " pdb=" N ARG S 179 " pdb=" C ARG S 179 " pdb=" CB ARG S 179 " both_signs ideal model delta sigma weight residual False 2.51 2.26 0.25 2.00e-01 2.50e+01 1.55e+00 chirality pdb=" CA TYR S 178 " pdb=" N TYR S 178 " pdb=" C TYR S 178 " pdb=" CB TYR S 178 " both_signs ideal model delta sigma weight residual False 2.51 2.31 0.20 2.00e-01 2.50e+01 1.02e+00 ... (remaining 1350 not shown) Planarity restraints: 1438 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP S 74 " -0.054 5.00e-02 4.00e+02 8.16e-02 1.07e+01 pdb=" N PRO S 75 " 0.141 5.00e-02 4.00e+02 pdb=" CA PRO S 75 " -0.042 5.00e-02 4.00e+02 pdb=" CD PRO S 75 " -0.045 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU R 175 " 0.036 5.00e-02 4.00e+02 5.46e-02 4.77e+00 pdb=" N PRO R 176 " -0.094 5.00e-02 4.00e+02 pdb=" CA PRO R 176 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO R 176 " 0.031 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PHE B 235 " 0.025 5.00e-02 4.00e+02 3.79e-02 2.30e+00 pdb=" N PRO B 236 " -0.066 5.00e-02 4.00e+02 pdb=" CA PRO B 236 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO B 236 " 0.021 5.00e-02 4.00e+02 ... (remaining 1435 not shown) Histogram of nonbonded interaction distances: 2.11 - 2.67: 72 2.67 - 3.22: 7151 3.22 - 3.78: 11434 3.78 - 4.34: 15404 4.34 - 4.90: 27139 Nonbonded interactions: 61200 Sorted by model distance: nonbonded pdb=" O LEU S 176 " pdb=" CD1 ILE S 177 " model vdw 2.107 3.460 nonbonded pdb=" ND2 ASN R 186 " pdb=" O ARG R 190 " model vdw 2.199 3.120 nonbonded pdb=" OE2 GLU A 308 " pdb=" OG1 THR A 321 " model vdw 2.288 3.040 nonbonded pdb=" O ASP B 333 " pdb=" OG SER B 334 " model vdw 2.346 3.040 nonbonded pdb=" O THR B 181 " pdb=" OG1 THR B 181 " model vdw 2.392 3.040 ... (remaining 61195 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: 2.920 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: 0.340 Check model and map are aligned: 0.050 Set scattering table: 0.080 Process input model: 22.590 Find NCS groups from input model: 0.100 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 40.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7159 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 0.179 8330 Z= 0.206 Angle : 0.611 9.947 11382 Z= 0.364 Chirality : 0.043 0.409 1353 Planarity : 0.004 0.082 1437 Dihedral : 10.837 86.887 2692 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 3.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 0.27 % Allowed : 0.13 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.96 (0.25), residues: 1107 helix: 2.20 (0.28), residues: 378 sheet: 0.87 (0.30), residues: 286 loop : -0.92 (0.26), residues: 443 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP R 188 HIS 0.004 0.001 HIS B 54 PHE 0.011 0.001 PHE B 234 TYR 0.013 0.001 TYR S 178 ARG 0.002 0.000 ARG S 67 Details of bonding type rmsd link_TRANS : bond 0.00073 ( 1) link_TRANS : angle 0.20089 ( 3) hydrogen bonds : bond 0.22436 ( 397) hydrogen bonds : angle 6.09920 ( 1143) SS BOND : bond 0.00285 ( 3) SS BOND : angle 1.23594 ( 6) covalent geometry : bond 0.00370 ( 8326) covalent geometry : angle 0.61022 (11373) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 113 time to evaluate : 0.880 Fit side-chains REVERT: B 101 MET cc_start: 0.7918 (mtt) cc_final: 0.7706 (mtt) REVERT: S 128 MET cc_start: 0.5487 (mmt) cc_final: 0.5152 (mmp) REVERT: R 135 VAL cc_start: 0.7954 (p) cc_final: 0.7685 (m) outliers start: 2 outliers final: 0 residues processed: 115 average time/residue: 1.0220 time to fit residues: 126.2444 Evaluate side-chains 84 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 84 time to evaluate : 0.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 92 optimal weight: 0.2980 chunk 82 optimal weight: 10.0000 chunk 45 optimal weight: 0.5980 chunk 28 optimal weight: 3.9990 chunk 55 optimal weight: 0.0070 chunk 44 optimal weight: 0.7980 chunk 85 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 chunk 51 optimal weight: 7.9990 chunk 63 optimal weight: 0.6980 chunk 98 optimal weight: 1.9990 overall best weight: 0.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 304 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4385 r_free = 0.4385 target = 0.217291 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.4072 r_free = 0.4072 target = 0.181931 restraints weight = 8875.320| |-----------------------------------------------------------------------------| r_work (start): 0.4026 rms_B_bonded: 2.02 r_work: 0.3797 rms_B_bonded: 2.48 restraints_weight: 0.5000 r_work: 0.3699 rms_B_bonded: 4.08 restraints_weight: 0.2500 r_work (final): 0.3699 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7623 moved from start: 0.1340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 8330 Z= 0.117 Angle : 0.509 6.869 11382 Z= 0.275 Chirality : 0.040 0.153 1353 Planarity : 0.004 0.061 1437 Dihedral : 4.355 35.332 1209 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.26 % Favored : 97.74 % Rotamer: Outliers : 2.14 % Allowed : 7.21 % Favored : 90.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.44 (0.25), residues: 1107 helix: 2.81 (0.27), residues: 383 sheet: 1.04 (0.32), residues: 261 loop : -0.73 (0.27), residues: 463 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP R 108 HIS 0.006 0.001 HIS S 35 PHE 0.015 0.001 PHE R 98 TYR 0.010 0.001 TYR B 59 ARG 0.004 0.000 ARG A 312 Details of bonding type rmsd link_TRANS : bond 0.00111 ( 1) link_TRANS : angle 0.06322 ( 3) hydrogen bonds : bond 0.04943 ( 397) hydrogen bonds : angle 4.16116 ( 1143) SS BOND : bond 0.00533 ( 3) SS BOND : angle 0.86144 ( 6) covalent geometry : bond 0.00225 ( 8326) covalent geometry : angle 0.50840 (11373) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 83 time to evaluate : 1.006 Fit side-chains REVERT: B 134 ARG cc_start: 0.8044 (ptp90) cc_final: 0.7814 (ptp90) REVERT: R 63 LEU cc_start: 0.5354 (tt) cc_final: 0.5133 (tp) REVERT: R 68 ILE cc_start: 0.6359 (OUTLIER) cc_final: 0.6013 (mp) REVERT: R 161 MET cc_start: 0.4466 (tmm) cc_final: 0.4245 (tmm) REVERT: R 278 SER cc_start: 0.6659 (p) cc_final: 0.6294 (p) outliers start: 16 outliers final: 3 residues processed: 90 average time/residue: 1.2883 time to fit residues: 125.1257 Evaluate side-chains 85 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 81 time to evaluate : 0.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 214 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 37 optimal weight: 4.9990 chunk 40 optimal weight: 0.6980 chunk 54 optimal weight: 0.7980 chunk 102 optimal weight: 1.9990 chunk 6 optimal weight: 0.9990 chunk 13 optimal weight: 0.7980 chunk 105 optimal weight: 0.7980 chunk 49 optimal weight: 0.8980 chunk 53 optimal weight: 0.8980 chunk 58 optimal weight: 0.9990 chunk 65 optimal weight: 0.8980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 167 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4352 r_free = 0.4352 target = 0.213506 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.4028 r_free = 0.4028 target = 0.177908 restraints weight = 8980.385| |-----------------------------------------------------------------------------| r_work (start): 0.3987 rms_B_bonded: 2.32 r_work: 0.3740 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3639 rms_B_bonded: 4.32 restraints_weight: 0.2500 r_work (final): 0.3639 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7694 moved from start: 0.1586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 8330 Z= 0.133 Angle : 0.525 6.962 11382 Z= 0.284 Chirality : 0.041 0.154 1353 Planarity : 0.004 0.054 1437 Dihedral : 4.371 37.197 1209 Min Nonbonded Distance : 2.590 Molprobity Statistics. All-atom Clashscore : 2.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 1.87 % Allowed : 9.61 % Favored : 88.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.47 (0.25), residues: 1107 helix: 2.98 (0.27), residues: 376 sheet: 0.90 (0.31), residues: 263 loop : -0.70 (0.26), residues: 468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 63 HIS 0.005 0.001 HIS B 183 PHE 0.014 0.002 PHE B 151 TYR 0.013 0.001 TYR B 59 ARG 0.002 0.000 ARG A 312 Details of bonding type rmsd link_TRANS : bond 0.00070 ( 1) link_TRANS : angle 0.06747 ( 3) hydrogen bonds : bond 0.05203 ( 397) hydrogen bonds : angle 4.03880 ( 1143) SS BOND : bond 0.00552 ( 3) SS BOND : angle 1.03034 ( 6) covalent geometry : bond 0.00266 ( 8326) covalent geometry : angle 0.52437 (11373) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 84 time to evaluate : 0.977 Fit side-chains REVERT: B 217 MET cc_start: 0.8604 (OUTLIER) cc_final: 0.8304 (pmt) REVERT: R 63 LEU cc_start: 0.5323 (tt) cc_final: 0.5122 (tp) REVERT: R 278 SER cc_start: 0.6600 (p) cc_final: 0.6246 (p) outliers start: 14 outliers final: 7 residues processed: 91 average time/residue: 1.1893 time to fit residues: 116.5460 Evaluate side-chains 89 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 81 time to evaluate : 0.874 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 192 SER Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 214 ILE Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 62 optimal weight: 3.9990 chunk 73 optimal weight: 3.9990 chunk 57 optimal weight: 0.0570 chunk 14 optimal weight: 8.9990 chunk 65 optimal weight: 0.9980 chunk 59 optimal weight: 6.9990 chunk 107 optimal weight: 0.1980 chunk 55 optimal weight: 4.9990 chunk 105 optimal weight: 5.9990 chunk 106 optimal weight: 0.8980 chunk 25 optimal weight: 1.9990 overall best weight: 0.8300 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 259 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4347 r_free = 0.4347 target = 0.212645 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.4025 r_free = 0.4025 target = 0.177295 restraints weight = 8813.036| |-----------------------------------------------------------------------------| r_work (start): 0.3984 rms_B_bonded: 2.08 r_work: 0.3741 rms_B_bonded: 2.48 restraints_weight: 0.5000 r_work: 0.3640 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.3640 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 moved from start: 0.1865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8330 Z= 0.131 Angle : 0.521 6.657 11382 Z= 0.283 Chirality : 0.041 0.151 1353 Planarity : 0.004 0.051 1437 Dihedral : 4.371 37.997 1209 Min Nonbonded Distance : 2.594 Molprobity Statistics. All-atom Clashscore : 2.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 2.27 % Allowed : 10.55 % Favored : 87.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.45 (0.25), residues: 1107 helix: 3.00 (0.27), residues: 376 sheet: 0.97 (0.31), residues: 261 loop : -0.79 (0.26), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP S 36 HIS 0.005 0.001 HIS B 183 PHE 0.014 0.002 PHE R 98 TYR 0.012 0.001 TYR B 59 ARG 0.002 0.000 ARG S 67 Details of bonding type rmsd link_TRANS : bond 0.00032 ( 1) link_TRANS : angle 0.07207 ( 3) hydrogen bonds : bond 0.04971 ( 397) hydrogen bonds : angle 3.96423 ( 1143) SS BOND : bond 0.00540 ( 3) SS BOND : angle 1.08700 ( 6) covalent geometry : bond 0.00264 ( 8326) covalent geometry : angle 0.52100 (11373) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 88 time to evaluate : 0.834 Fit side-chains REVERT: A 307 PHE cc_start: 0.7531 (OUTLIER) cc_final: 0.5868 (t80) REVERT: B 43 ILE cc_start: 0.5897 (OUTLIER) cc_final: 0.5558 (mm) REVERT: B 134 ARG cc_start: 0.8323 (ptp90) cc_final: 0.7441 (ppt170) REVERT: B 217 MET cc_start: 0.8566 (OUTLIER) cc_final: 0.8298 (pmt) REVERT: R 55 ILE cc_start: 0.6167 (pt) cc_final: 0.5922 (pp) REVERT: R 68 ILE cc_start: 0.6200 (OUTLIER) cc_final: 0.5877 (mp) REVERT: R 135 VAL cc_start: 0.7733 (OUTLIER) cc_final: 0.7465 (m) REVERT: R 278 SER cc_start: 0.6539 (p) cc_final: 0.6211 (p) outliers start: 17 outliers final: 8 residues processed: 95 average time/residue: 1.0855 time to fit residues: 110.7223 Evaluate side-chains 95 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 82 time to evaluate : 0.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 136 MET Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 9 optimal weight: 0.8980 chunk 38 optimal weight: 0.7980 chunk 75 optimal weight: 0.0980 chunk 101 optimal weight: 9.9990 chunk 66 optimal weight: 0.8980 chunk 19 optimal weight: 1.9990 chunk 45 optimal weight: 4.9990 chunk 22 optimal weight: 0.7980 chunk 27 optimal weight: 0.7980 chunk 37 optimal weight: 2.9990 chunk 51 optimal weight: 7.9990 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 259 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4327 r_free = 0.4327 target = 0.211930 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.4002 r_free = 0.4002 target = 0.175922 restraints weight = 8824.180| |-----------------------------------------------------------------------------| r_work (start): 0.3965 rms_B_bonded: 2.01 r_work: 0.3729 rms_B_bonded: 2.50 restraints_weight: 0.5000 r_work: 0.3629 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.3629 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7676 moved from start: 0.1955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 8330 Z= 0.118 Angle : 0.495 6.469 11382 Z= 0.270 Chirality : 0.040 0.148 1353 Planarity : 0.004 0.050 1437 Dihedral : 4.235 37.943 1209 Min Nonbonded Distance : 2.596 Molprobity Statistics. All-atom Clashscore : 2.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 2.00 % Allowed : 11.88 % Favored : 86.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.51 (0.25), residues: 1107 helix: 3.08 (0.27), residues: 376 sheet: 0.97 (0.31), residues: 261 loop : -0.77 (0.26), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP S 36 HIS 0.004 0.001 HIS S 35 PHE 0.012 0.001 PHE B 199 TYR 0.009 0.001 TYR B 59 ARG 0.001 0.000 ARG A 21 Details of bonding type rmsd link_TRANS : bond 0.00035 ( 1) link_TRANS : angle 0.06738 ( 3) hydrogen bonds : bond 0.04611 ( 397) hydrogen bonds : angle 3.87501 ( 1143) SS BOND : bond 0.00490 ( 3) SS BOND : angle 1.15990 ( 6) covalent geometry : bond 0.00236 ( 8326) covalent geometry : angle 0.49464 (11373) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 85 time to evaluate : 1.551 Fit side-chains REVERT: A 307 PHE cc_start: 0.7560 (OUTLIER) cc_final: 0.5847 (t80) REVERT: B 43 ILE cc_start: 0.5867 (OUTLIER) cc_final: 0.5207 (mp) REVERT: B 134 ARG cc_start: 0.8327 (ptp90) cc_final: 0.7401 (ppt170) REVERT: B 217 MET cc_start: 0.8556 (OUTLIER) cc_final: 0.8286 (pmt) REVERT: R 55 ILE cc_start: 0.6182 (pt) cc_final: 0.5949 (pp) REVERT: R 135 VAL cc_start: 0.7663 (OUTLIER) cc_final: 0.7381 (m) REVERT: R 278 SER cc_start: 0.6285 (p) cc_final: 0.5783 (p) outliers start: 15 outliers final: 9 residues processed: 92 average time/residue: 1.4571 time to fit residues: 144.5181 Evaluate side-chains 96 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 83 time to evaluate : 1.222 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 136 MET Chi-restraints excluded: chain R residue 192 SER Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 4 optimal weight: 6.9990 chunk 39 optimal weight: 1.9990 chunk 46 optimal weight: 1.9990 chunk 102 optimal weight: 1.9990 chunk 51 optimal weight: 6.9990 chunk 70 optimal weight: 0.9980 chunk 104 optimal weight: 0.7980 chunk 19 optimal weight: 0.7980 chunk 16 optimal weight: 3.9990 chunk 94 optimal weight: 0.5980 chunk 101 optimal weight: 6.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 259 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4333 r_free = 0.4333 target = 0.210912 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.4019 r_free = 0.4019 target = 0.176680 restraints weight = 8811.324| |-----------------------------------------------------------------------------| r_work (start): 0.3982 rms_B_bonded: 1.99 r_work: 0.3708 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3607 rms_B_bonded: 4.42 restraints_weight: 0.2500 r_work (final): 0.3607 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7757 moved from start: 0.2080 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 8330 Z= 0.147 Angle : 0.547 6.747 11382 Z= 0.297 Chirality : 0.042 0.155 1353 Planarity : 0.004 0.052 1437 Dihedral : 4.466 38.587 1209 Min Nonbonded Distance : 2.588 Molprobity Statistics. All-atom Clashscore : 2.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 2.27 % Allowed : 12.95 % Favored : 84.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.38 (0.25), residues: 1107 helix: 2.97 (0.27), residues: 376 sheet: 0.94 (0.31), residues: 260 loop : -0.87 (0.25), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 63 HIS 0.005 0.001 HIS S 220 PHE 0.016 0.002 PHE A 196 TYR 0.012 0.001 TYR B 59 ARG 0.002 0.000 ARG S 87 Details of bonding type rmsd link_TRANS : bond 0.00012 ( 1) link_TRANS : angle 0.09258 ( 3) hydrogen bonds : bond 0.05330 ( 397) hydrogen bonds : angle 4.03452 ( 1143) SS BOND : bond 0.00519 ( 3) SS BOND : angle 1.25456 ( 6) covalent geometry : bond 0.00306 ( 8326) covalent geometry : angle 0.54598 (11373) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 103 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 86 time to evaluate : 1.104 Fit side-chains REVERT: A 307 PHE cc_start: 0.7598 (OUTLIER) cc_final: 0.5906 (t80) REVERT: B 43 ILE cc_start: 0.5961 (OUTLIER) cc_final: 0.5324 (mp) REVERT: B 217 MET cc_start: 0.8574 (OUTLIER) cc_final: 0.8313 (pmt) REVERT: R 55 ILE cc_start: 0.6250 (pt) cc_final: 0.6024 (pp) REVERT: R 135 VAL cc_start: 0.7712 (OUTLIER) cc_final: 0.7457 (m) REVERT: R 278 SER cc_start: 0.6335 (p) cc_final: 0.5832 (p) outliers start: 17 outliers final: 9 residues processed: 95 average time/residue: 1.0641 time to fit residues: 108.9755 Evaluate side-chains 98 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 85 time to evaluate : 0.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 136 MET Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 91 optimal weight: 3.9990 chunk 45 optimal weight: 0.1980 chunk 57 optimal weight: 0.0170 chunk 19 optimal weight: 4.9990 chunk 47 optimal weight: 0.9990 chunk 90 optimal weight: 1.9990 chunk 72 optimal weight: 7.9990 chunk 10 optimal weight: 0.6980 chunk 34 optimal weight: 2.9990 chunk 32 optimal weight: 2.9990 chunk 101 optimal weight: 5.9990 overall best weight: 0.7822 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 276 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4318 r_free = 0.4318 target = 0.210942 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.176135 restraints weight = 8820.398| |-----------------------------------------------------------------------------| r_work (start): 0.3967 rms_B_bonded: 1.98 r_work: 0.3707 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3609 rms_B_bonded: 4.23 restraints_weight: 0.2500 r_work (final): 0.3609 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 moved from start: 0.2127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 8330 Z= 0.126 Angle : 0.511 6.475 11382 Z= 0.278 Chirality : 0.041 0.148 1353 Planarity : 0.004 0.051 1437 Dihedral : 4.329 38.321 1209 Min Nonbonded Distance : 2.594 Molprobity Statistics. All-atom Clashscore : 2.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 2.14 % Allowed : 13.22 % Favored : 84.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.44 (0.25), residues: 1107 helix: 3.04 (0.27), residues: 376 sheet: 0.95 (0.31), residues: 261 loop : -0.85 (0.26), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP S 36 HIS 0.004 0.001 HIS S 220 PHE 0.013 0.001 PHE A 196 TYR 0.009 0.001 TYR B 59 ARG 0.001 0.000 ARG S 87 Details of bonding type rmsd link_TRANS : bond 0.00005 ( 1) link_TRANS : angle 0.07022 ( 3) hydrogen bonds : bond 0.04821 ( 397) hydrogen bonds : angle 3.93729 ( 1143) SS BOND : bond 0.00464 ( 3) SS BOND : angle 1.01835 ( 6) covalent geometry : bond 0.00256 ( 8326) covalent geometry : angle 0.51027 (11373) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 101 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 85 time to evaluate : 0.810 Fit side-chains REVERT: A 307 PHE cc_start: 0.7609 (OUTLIER) cc_final: 0.5916 (t80) REVERT: B 43 ILE cc_start: 0.5929 (OUTLIER) cc_final: 0.5272 (mp) REVERT: B 217 MET cc_start: 0.8545 (OUTLIER) cc_final: 0.8295 (pmt) REVERT: R 55 ILE cc_start: 0.6232 (pt) cc_final: 0.6014 (pp) REVERT: R 135 VAL cc_start: 0.7671 (OUTLIER) cc_final: 0.7428 (m) REVERT: R 278 SER cc_start: 0.6133 (p) cc_final: 0.5638 (p) outliers start: 16 outliers final: 11 residues processed: 92 average time/residue: 0.9292 time to fit residues: 92.5712 Evaluate side-chains 97 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 82 time to evaluate : 0.855 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 136 MET Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 17 optimal weight: 3.9990 chunk 73 optimal weight: 5.9990 chunk 80 optimal weight: 0.7980 chunk 48 optimal weight: 1.9990 chunk 64 optimal weight: 1.9990 chunk 37 optimal weight: 0.9980 chunk 28 optimal weight: 3.9990 chunk 87 optimal weight: 10.0000 chunk 52 optimal weight: 0.9990 chunk 47 optimal weight: 0.5980 chunk 34 optimal weight: 0.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 276 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4312 r_free = 0.4312 target = 0.210344 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3990 r_free = 0.3990 target = 0.175194 restraints weight = 8822.407| |-----------------------------------------------------------------------------| r_work (start): 0.3956 rms_B_bonded: 2.07 r_work: 0.3694 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3593 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3593 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7703 moved from start: 0.2180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8330 Z= 0.133 Angle : 0.522 6.582 11382 Z= 0.284 Chirality : 0.041 0.149 1353 Planarity : 0.004 0.052 1437 Dihedral : 4.357 38.298 1209 Min Nonbonded Distance : 2.591 Molprobity Statistics. All-atom Clashscore : 2.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 2.54 % Allowed : 13.75 % Favored : 83.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.42 (0.25), residues: 1107 helix: 3.03 (0.27), residues: 376 sheet: 0.95 (0.32), residues: 260 loop : -0.86 (0.26), residues: 471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP S 36 HIS 0.004 0.001 HIS S 220 PHE 0.017 0.002 PHE R 296 TYR 0.010 0.001 TYR B 59 ARG 0.001 0.000 ARG S 87 Details of bonding type rmsd link_TRANS : bond 0.00004 ( 1) link_TRANS : angle 0.08721 ( 3) hydrogen bonds : bond 0.04970 ( 397) hydrogen bonds : angle 3.97420 ( 1143) SS BOND : bond 0.00488 ( 3) SS BOND : angle 1.07536 ( 6) covalent geometry : bond 0.00273 ( 8326) covalent geometry : angle 0.52158 (11373) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 83 time to evaluate : 0.858 Fit side-chains REVERT: A 307 PHE cc_start: 0.7590 (OUTLIER) cc_final: 0.5920 (t80) REVERT: B 43 ILE cc_start: 0.5944 (OUTLIER) cc_final: 0.5284 (mp) REVERT: B 217 MET cc_start: 0.8531 (OUTLIER) cc_final: 0.8280 (pmt) REVERT: R 55 ILE cc_start: 0.6256 (pt) cc_final: 0.6042 (pp) REVERT: R 135 VAL cc_start: 0.7594 (OUTLIER) cc_final: 0.7349 (m) REVERT: R 278 SER cc_start: 0.6069 (p) cc_final: 0.5578 (p) outliers start: 19 outliers final: 10 residues processed: 93 average time/residue: 1.0203 time to fit residues: 102.6651 Evaluate side-chains 97 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 83 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 15 optimal weight: 0.3980 chunk 6 optimal weight: 0.8980 chunk 27 optimal weight: 0.3980 chunk 65 optimal weight: 1.9990 chunk 95 optimal weight: 5.9990 chunk 29 optimal weight: 0.9980 chunk 68 optimal weight: 0.9990 chunk 54 optimal weight: 5.9990 chunk 102 optimal weight: 0.9980 chunk 74 optimal weight: 0.9990 chunk 21 optimal weight: 8.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 276 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4320 r_free = 0.4320 target = 0.211093 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.175755 restraints weight = 9001.529| |-----------------------------------------------------------------------------| r_work (start): 0.3962 rms_B_bonded: 2.14 r_work: 0.3707 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3606 rms_B_bonded: 4.30 restraints_weight: 0.2500 r_work (final): 0.3606 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7699 moved from start: 0.2219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 8330 Z= 0.122 Angle : 0.506 6.434 11382 Z= 0.276 Chirality : 0.041 0.147 1353 Planarity : 0.004 0.051 1437 Dihedral : 4.291 38.007 1209 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 2.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.44 % Favored : 97.56 % Rotamer: Outliers : 2.27 % Allowed : 13.89 % Favored : 83.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.46 (0.25), residues: 1107 helix: 3.06 (0.27), residues: 376 sheet: 0.98 (0.31), residues: 261 loop : -0.85 (0.26), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP S 36 HIS 0.004 0.001 HIS S 35 PHE 0.012 0.001 PHE A 196 TYR 0.009 0.001 TYR R 211 ARG 0.001 0.000 ARG S 87 Details of bonding type rmsd link_TRANS : bond 0.00009 ( 1) link_TRANS : angle 0.08332 ( 3) hydrogen bonds : bond 0.04716 ( 397) hydrogen bonds : angle 3.92266 ( 1143) SS BOND : bond 0.00443 ( 3) SS BOND : angle 1.31225 ( 6) covalent geometry : bond 0.00248 ( 8326) covalent geometry : angle 0.50516 (11373) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 100 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 83 time to evaluate : 2.190 Fit side-chains REVERT: A 307 PHE cc_start: 0.7586 (OUTLIER) cc_final: 0.5826 (t80) REVERT: B 43 ILE cc_start: 0.5910 (OUTLIER) cc_final: 0.5235 (mp) REVERT: B 217 MET cc_start: 0.8530 (OUTLIER) cc_final: 0.8284 (pmt) REVERT: R 55 ILE cc_start: 0.6289 (pt) cc_final: 0.6076 (pp) REVERT: R 135 VAL cc_start: 0.7704 (OUTLIER) cc_final: 0.7439 (m) REVERT: R 278 SER cc_start: 0.6066 (p) cc_final: 0.5573 (p) outliers start: 17 outliers final: 10 residues processed: 90 average time/residue: 1.5171 time to fit residues: 147.1291 Evaluate side-chains 96 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 82 time to evaluate : 0.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 MET Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 43 ILE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 87 optimal weight: 9.9990 chunk 89 optimal weight: 1.9990 chunk 72 optimal weight: 0.0270 chunk 57 optimal weight: 0.9990 chunk 1 optimal weight: 1.9990 chunk 101 optimal weight: 8.9990 chunk 74 optimal weight: 0.9990 chunk 33 optimal weight: 3.9990 chunk 54 optimal weight: 7.9990 chunk 63 optimal weight: 3.9990 chunk 103 optimal weight: 0.5980 overall best weight: 0.9244 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 259 GLN R 276 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4334 r_free = 0.4334 target = 0.210998 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4014 r_free = 0.4014 target = 0.176074 restraints weight = 8756.551| |-----------------------------------------------------------------------------| r_work (start): 0.3973 rms_B_bonded: 2.03 r_work: 0.3718 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.3620 rms_B_bonded: 4.21 restraints_weight: 0.2500 r_work (final): 0.3620 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.2266 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 8330 Z= 0.136 Angle : 0.530 6.602 11382 Z= 0.289 Chirality : 0.041 0.150 1353 Planarity : 0.004 0.052 1437 Dihedral : 4.392 38.312 1209 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 2.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.89 % Favored : 97.11 % Rotamer: Outliers : 2.00 % Allowed : 14.15 % Favored : 83.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.38 (0.25), residues: 1107 helix: 3.00 (0.27), residues: 376 sheet: 0.96 (0.31), residues: 261 loop : -0.91 (0.25), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 63 HIS 0.004 0.001 HIS S 220 PHE 0.016 0.002 PHE R 296 TYR 0.010 0.001 TYR R 211 ARG 0.001 0.000 ARG S 87 Details of bonding type rmsd link_TRANS : bond 0.00004 ( 1) link_TRANS : angle 0.10858 ( 3) hydrogen bonds : bond 0.05041 ( 397) hydrogen bonds : angle 4.00410 ( 1143) SS BOND : bond 0.00479 ( 3) SS BOND : angle 1.37116 ( 6) covalent geometry : bond 0.00282 ( 8326) covalent geometry : angle 0.52941 (11373) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2214 Ramachandran restraints generated. 1107 Oldfield, 0 Emsley, 1107 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 98 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 83 time to evaluate : 0.853 Fit side-chains REVERT: A 307 PHE cc_start: 0.7589 (OUTLIER) cc_final: 0.5838 (t80) REVERT: B 217 MET cc_start: 0.8544 (OUTLIER) cc_final: 0.8323 (pmt) REVERT: R 55 ILE cc_start: 0.6298 (pt) cc_final: 0.6085 (pp) REVERT: R 135 VAL cc_start: 0.7746 (OUTLIER) cc_final: 0.7522 (m) REVERT: R 278 SER cc_start: 0.6143 (p) cc_final: 0.5650 (p) outliers start: 15 outliers final: 10 residues processed: 90 average time/residue: 1.0843 time to fit residues: 105.0198 Evaluate side-chains 95 residues out of total 972 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 82 time to evaluate : 0.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 307 PHE Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 217 MET Chi-restraints excluded: chain B residue 263 THR Chi-restraints excluded: chain B residue 317 CYS Chi-restraints excluded: chain R residue 68 ILE Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 MET Chi-restraints excluded: chain R residue 135 VAL Chi-restraints excluded: chain R residue 136 MET Chi-restraints excluded: chain R residue 194 THR Chi-restraints excluded: chain R residue 299 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 109 random chunks: chunk 99 optimal weight: 4.9990 chunk 93 optimal weight: 0.9990 chunk 91 optimal weight: 0.8980 chunk 73 optimal weight: 4.9990 chunk 63 optimal weight: 0.7980 chunk 82 optimal weight: 9.9990 chunk 84 optimal weight: 7.9990 chunk 11 optimal weight: 0.0040 chunk 31 optimal weight: 0.5980 chunk 23 optimal weight: 4.9990 chunk 50 optimal weight: 0.4980 overall best weight: 0.5592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 276 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4333 r_free = 0.4333 target = 0.212563 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.4012 r_free = 0.4012 target = 0.177501 restraints weight = 8922.201| |-----------------------------------------------------------------------------| r_work (start): 0.3981 rms_B_bonded: 2.29 r_work: 0.3728 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3632 rms_B_bonded: 4.17 restraints_weight: 0.2500 r_work (final): 0.3632 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7671 moved from start: 0.2300 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 8330 Z= 0.109 Angle : 0.483 6.282 11382 Z= 0.264 Chirality : 0.040 0.143 1353 Planarity : 0.004 0.050 1437 Dihedral : 4.151 37.563 1209 Min Nonbonded Distance : 2.520 Molprobity Statistics. All-atom Clashscore : 3.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 2.00 % Allowed : 14.42 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 1.51 (0.25), residues: 1107 helix: 3.12 (0.27), residues: 376 sheet: 1.00 (0.32), residues: 261 loop : -0.83 (0.26), residues: 470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP S 36 HIS 0.004 0.001 HIS S 35 PHE 0.011 0.001 PHE B 199 TYR 0.008 0.001 TYR R 211 ARG 0.001 0.000 ARG S 87 Details of bonding type rmsd link_TRANS : bond 0.00012 ( 1) link_TRANS : angle 0.07020 ( 3) hydrogen bonds : bond 0.04262 ( 397) hydrogen bonds : angle 3.84057 ( 1143) SS BOND : bond 0.00392 ( 3) SS BOND : angle 1.10302 ( 6) covalent geometry : bond 0.00214 ( 8326) covalent geometry : angle 0.48268 (11373) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7567.83 seconds wall clock time: 133 minutes 44.95 seconds (8024.95 seconds total)