Starting phenix.real_space_refine on Wed Jan 22 07:55:40 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8rtt_19496/01_2025/8rtt_19496.cif Found real_map, /net/cci-nas-00/data/ceres_data/8rtt_19496/01_2025/8rtt_19496.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.56 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8rtt_19496/01_2025/8rtt_19496.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8rtt_19496/01_2025/8rtt_19496.map" model { file = "/net/cci-nas-00/data/ceres_data/8rtt_19496/01_2025/8rtt_19496.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8rtt_19496/01_2025/8rtt_19496.cif" } resolution = 3.56 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= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 11 5.49 5 Mg 4 5.21 5 S 119 5.16 5 C 11460 2.51 5 N 3083 2.21 5 O 3478 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 18155 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 2885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2885 Classifications: {'peptide': 370} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 350} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 2885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2885 Classifications: {'peptide': 370} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 350} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 2885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2885 Classifications: {'peptide': 370} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 350} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 2885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 370, 2885 Classifications: {'peptide': 370} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 19, 'TRANS': 350} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HIC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 3173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 389, 3173 Classifications: {'peptide': 389} Link IDs: {'PTRANS': 13, 'TRANS': 375} Chain breaks: 1 Chain: "H" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Classifications: {'peptide': 3} Link IDs: {'TRANS': 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'EEP:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "H" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 26 Classifications: {'peptide': 4} Modifications used: {'DTH_chir_02_both': 1, 'PEPT-D': 1} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HYP:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Classifications: {'peptide': 3} Link IDs: {'TRANS': 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'EEP:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 26 Classifications: {'peptide': 4} Modifications used: {'DTH_chir_02_both': 1, 'PEPT-D': 1} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HYP:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 29 Classifications: {'peptide': 3} Link IDs: {'TRANS': 2} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'EEP:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 26 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 26 Classifications: {'peptide': 4} Modifications used: {'DTH_chir_02_both': 1, 'PEPT-D': 1} Link IDs: {'TRANS': 3} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'HYP:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "F" Number of atoms: 3150 Number of conformers: 1 Conformer: "" Number of residues, atoms: 387, 3150 Classifications: {'peptide': 387} Link IDs: {'PTRANS': 13, 'TRANS': 373} Chain breaks: 1 Chain: "A" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' MG': 1, 'ADP': 1, 'PO4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' MG': 1, 'ADP': 1, 'PO4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "C" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 33 Unusual residues: {' MG': 1, 'ADP': 1, 'PO4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 10.41, per 1000 atoms: 0.57 Number of scatterers: 18155 At special positions: 0 Unit cell: (113.52, 130.24, 181.28, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 119 16.00 P 11 15.00 Mg 4 11.99 O 3478 8.00 N 3083 7.00 C 11460 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied TRANS " TRP H 1 " - " ALA H 7 " " DTH H 4 " - " ALA H 3 " " TRP I 1 " - " ALA I 7 " " DTH I 4 " - " ALA I 3 " " TRP J 1 " - " ALA J 7 " " DTH J 4 " - " ALA J 3 " Time building additional restraints: 4.38 Conformation dependent library (CDL) restraints added in 2.4 seconds 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Skipped Input residue name is d-peptide pdb=" CB DTH H 4 " pdb=" CB DTH I 4 " pdb=" CB DTH J 4 " Number of C-beta restraints generated: 4256 Finding SS restraints... Secondary structure from input PDB file: 126 helices and 24 sheets defined 58.2% alpha, 9.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.35 Creating SS restraints... Processing helix chain 'A' and resid 55 through 61 removed outlier: 3.564A pdb=" N GLN A 59 " --> pdb=" O GLY A 55 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 93 removed outlier: 3.673A pdb=" N LYS A 84 " --> pdb=" O ASP A 80 " (cutoff:3.500A) Processing helix chain 'A' and resid 112 through 127 removed outlier: 3.873A pdb=" N ARG A 116 " --> pdb=" O PRO A 112 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N MET A 119 " --> pdb=" O ASN A 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 137 through 146 removed outlier: 3.535A pdb=" N SER A 145 " --> pdb=" O SER A 141 " (cutoff:3.500A) Processing helix chain 'A' and resid 172 through 175 removed outlier: 3.509A pdb=" N ILE A 175 " --> pdb=" O PRO A 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 172 through 175' Processing helix chain 'A' and resid 181 through 193 Processing helix chain 'A' and resid 194 through 197 Processing helix chain 'A' and resid 202 through 216 removed outlier: 3.849A pdb=" N GLU A 207 " --> pdb=" O THR A 203 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ILE A 208 " --> pdb=" O ALA A 204 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N VAL A 209 " --> pdb=" O GLU A 205 " (cutoff:3.500A) Processing helix chain 'A' and resid 222 through 231 Processing helix chain 'A' and resid 252 through 257 Processing helix chain 'A' and resid 258 through 262 Processing helix chain 'A' and resid 263 through 268 Processing helix chain 'A' and resid 273 through 285 removed outlier: 3.547A pdb=" N PHE A 279 " --> pdb=" O HIS A 275 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N CYS A 285 " --> pdb=" O SER A 281 " (cutoff:3.500A) Processing helix chain 'A' and resid 286 through 288 No H-bonds generated for 'chain 'A' and resid 286 through 288' Processing helix chain 'A' and resid 289 through 295 removed outlier: 3.830A pdb=" N ALA A 295 " --> pdb=" O LYS A 291 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 306 removed outlier: 4.165A pdb=" N TYR A 306 " --> pdb=" O THR A 303 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 321 Processing helix chain 'A' and resid 334 through 336 No H-bonds generated for 'chain 'A' and resid 334 through 336' Processing helix chain 'A' and resid 337 through 349 Processing helix chain 'A' and resid 350 through 356 removed outlier: 3.963A pdb=" N TRP A 356 " --> pdb=" O GLN A 353 " (cutoff:3.500A) Processing helix chain 'A' and resid 358 through 366 Processing helix chain 'A' and resid 368 through 374 removed outlier: 3.977A pdb=" N ARG A 372 " --> pdb=" O SER A 368 " (cutoff:3.500A) Processing helix chain 'B' and resid 55 through 61 removed outlier: 3.543A pdb=" N GLN B 59 " --> pdb=" O GLY B 55 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 93 removed outlier: 3.750A pdb=" N LYS B 84 " --> pdb=" O ASP B 80 " (cutoff:3.500A) Processing helix chain 'B' and resid 112 through 127 removed outlier: 4.025A pdb=" N ARG B 116 " --> pdb=" O PRO B 112 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N MET B 123 " --> pdb=" O MET B 119 " (cutoff:3.500A) Processing helix chain 'B' and resid 137 through 146 removed outlier: 3.568A pdb=" N LEU B 142 " --> pdb=" O ALA B 138 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR B 143 " --> pdb=" O VAL B 139 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N SER B 145 " --> pdb=" O SER B 141 " (cutoff:3.500A) Processing helix chain 'B' and resid 172 through 175 removed outlier: 3.732A pdb=" N ILE B 175 " --> pdb=" O PRO B 172 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 172 through 175' Processing helix chain 'B' and resid 181 through 193 Processing helix chain 'B' and resid 194 through 196 No H-bonds generated for 'chain 'B' and resid 194 through 196' Processing helix chain 'B' and resid 202 through 217 removed outlier: 3.979A pdb=" N GLU B 207 " --> pdb=" O THR B 203 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ILE B 208 " --> pdb=" O ALA B 204 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS B 215 " --> pdb=" O ASP B 211 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N CYS B 217 " --> pdb=" O LYS B 213 " (cutoff:3.500A) Processing helix chain 'B' and resid 222 through 231 removed outlier: 3.616A pdb=" N ALA B 228 " --> pdb=" O GLU B 224 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 255 removed outlier: 3.562A pdb=" N PHE B 255 " --> pdb=" O ASN B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 257 through 262 Processing helix chain 'B' and resid 263 through 268 Processing helix chain 'B' and resid 273 through 285 removed outlier: 3.559A pdb=" N CYS B 285 " --> pdb=" O SER B 281 " (cutoff:3.500A) Processing helix chain 'B' and resid 289 through 295 removed outlier: 3.765A pdb=" N ALA B 295 " --> pdb=" O LYS B 291 " (cutoff:3.500A) Processing helix chain 'B' and resid 302 through 306 removed outlier: 4.006A pdb=" N TYR B 306 " --> pdb=" O THR B 303 " (cutoff:3.500A) Processing helix chain 'B' and resid 308 through 321 removed outlier: 3.502A pdb=" N LEU B 320 " --> pdb=" O GLU B 316 " (cutoff:3.500A) Processing helix chain 'B' and resid 334 through 336 No H-bonds generated for 'chain 'B' and resid 334 through 336' Processing helix chain 'B' and resid 337 through 349 Processing helix chain 'B' and resid 350 through 355 removed outlier: 3.547A pdb=" N GLN B 353 " --> pdb=" O SER B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 358 through 366 removed outlier: 3.619A pdb=" N SER B 365 " --> pdb=" O GLU B 361 " (cutoff:3.500A) Processing helix chain 'B' and resid 368 through 374 removed outlier: 4.099A pdb=" N ARG B 372 " --> pdb=" O SER B 368 " (cutoff:3.500A) Processing helix chain 'C' and resid 55 through 61 removed outlier: 3.551A pdb=" N LYS C 61 " --> pdb=" O GLU C 57 " (cutoff:3.500A) Processing helix chain 'C' and resid 78 through 92 removed outlier: 3.640A pdb=" N LYS C 84 " --> pdb=" O ASP C 80 " (cutoff:3.500A) Processing helix chain 'C' and resid 112 through 126 removed outlier: 3.967A pdb=" N ARG C 116 " --> pdb=" O PRO C 112 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N MET C 119 " --> pdb=" O ASN C 115 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N THR C 120 " --> pdb=" O ARG C 116 " (cutoff:3.500A) Processing helix chain 'C' and resid 137 through 144 removed outlier: 3.512A pdb=" N LEU C 142 " --> pdb=" O ALA C 138 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR C 143 " --> pdb=" O VAL C 139 " (cutoff:3.500A) Processing helix chain 'C' and resid 181 through 194 removed outlier: 3.801A pdb=" N THR C 194 " --> pdb=" O MET C 190 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 197 No H-bonds generated for 'chain 'C' and resid 195 through 197' Processing helix chain 'C' and resid 202 through 217 removed outlier: 3.540A pdb=" N GLU C 207 " --> pdb=" O THR C 203 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ILE C 208 " --> pdb=" O ALA C 204 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N CYS C 217 " --> pdb=" O LYS C 213 " (cutoff:3.500A) Processing helix chain 'C' and resid 222 through 232 removed outlier: 3.683A pdb=" N SER C 232 " --> pdb=" O ALA C 228 " (cutoff:3.500A) Processing helix chain 'C' and resid 252 through 263 removed outlier: 3.716A pdb=" N CYS C 257 " --> pdb=" O GLU C 253 " (cutoff:3.500A) Proline residue: C 258 - end of helix removed outlier: 4.524A pdb=" N LEU C 261 " --> pdb=" O CYS C 257 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N PHE C 262 " --> pdb=" O PRO C 258 " (cutoff:3.500A) Processing helix chain 'C' and resid 264 through 268 Processing helix chain 'C' and resid 275 through 284 Processing helix chain 'C' and resid 286 through 296 removed outlier: 4.333A pdb=" N LYS C 291 " --> pdb=" O VAL C 287 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N ASP C 292 " --> pdb=" O ASP C 288 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA C 295 " --> pdb=" O LYS C 291 " (cutoff:3.500A) Processing helix chain 'C' and resid 302 through 306 removed outlier: 3.860A pdb=" N TYR C 306 " --> pdb=" O THR C 303 " (cutoff:3.500A) Processing helix chain 'C' and resid 308 through 321 Processing helix chain 'C' and resid 334 through 336 No H-bonds generated for 'chain 'C' and resid 334 through 336' Processing helix chain 'C' and resid 337 through 349 Processing helix chain 'C' and resid 350 through 355 removed outlier: 3.538A pdb=" N GLN C 354 " --> pdb=" O THR C 351 " (cutoff:3.500A) Processing helix chain 'C' and resid 359 through 366 removed outlier: 3.528A pdb=" N SER C 365 " --> pdb=" O GLU C 361 " (cutoff:3.500A) Processing helix chain 'C' and resid 368 through 374 removed outlier: 4.105A pdb=" N ARG C 372 " --> pdb=" O SER C 368 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 61 Processing helix chain 'D' and resid 78 through 92 removed outlier: 3.779A pdb=" N GLU D 83 " --> pdb=" O TRP D 79 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LYS D 84 " --> pdb=" O ASP D 80 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 101 removed outlier: 3.715A pdb=" N GLU D 100 " --> pdb=" O ALA D 97 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N HIS D 101 " --> pdb=" O PRO D 98 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 97 through 101' Processing helix chain 'D' and resid 112 through 126 removed outlier: 3.509A pdb=" N THR D 120 " --> pdb=" O ARG D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 137 through 146 removed outlier: 3.747A pdb=" N LEU D 142 " --> pdb=" O ALA D 138 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR D 143 " --> pdb=" O VAL D 139 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER D 145 " --> pdb=" O SER D 141 " (cutoff:3.500A) Processing helix chain 'D' and resid 181 through 194 Processing helix chain 'D' and resid 202 through 216 removed outlier: 3.792A pdb=" N GLU D 207 " --> pdb=" O THR D 203 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ILE D 208 " --> pdb=" O ALA D 204 " (cutoff:3.500A) Processing helix chain 'D' and resid 222 through 233 removed outlier: 3.533A pdb=" N ALA D 228 " --> pdb=" O GLU D 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 257 through 262 Processing helix chain 'D' and resid 263 through 267 Processing helix chain 'D' and resid 273 through 285 removed outlier: 3.581A pdb=" N PHE D 279 " --> pdb=" O HIS D 275 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N CYS D 285 " --> pdb=" O SER D 281 " (cutoff:3.500A) Processing helix chain 'D' and resid 289 through 295 removed outlier: 3.835A pdb=" N ALA D 295 " --> pdb=" O LYS D 291 " (cutoff:3.500A) Processing helix chain 'D' and resid 302 through 306 removed outlier: 4.025A pdb=" N TYR D 306 " --> pdb=" O THR D 303 " (cutoff:3.500A) Processing helix chain 'D' and resid 308 through 321 removed outlier: 3.591A pdb=" N ALA D 319 " --> pdb=" O LYS D 315 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU D 320 " --> pdb=" O GLU D 316 " (cutoff:3.500A) Processing helix chain 'D' and resid 334 through 336 No H-bonds generated for 'chain 'D' and resid 334 through 336' Processing helix chain 'D' and resid 337 through 349 removed outlier: 3.574A pdb=" N LEU D 349 " --> pdb=" O ILE D 345 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 356 removed outlier: 3.500A pdb=" N GLN D 353 " --> pdb=" O SER D 350 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N MET D 355 " --> pdb=" O PHE D 352 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TRP D 356 " --> pdb=" O GLN D 353 " (cutoff:3.500A) Processing helix chain 'D' and resid 358 through 366 removed outlier: 3.667A pdb=" N GLU D 364 " --> pdb=" O GLN D 360 " (cutoff:3.500A) Processing helix chain 'D' and resid 368 through 374 removed outlier: 4.133A pdb=" N ARG D 372 " --> pdb=" O SER D 368 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N CYS D 374 " --> pdb=" O VAL D 370 " (cutoff:3.500A) Processing helix chain 'E' and resid 1011 through 1025 removed outlier: 3.649A pdb=" N ASN E1015 " --> pdb=" O SER E1011 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N GLY E1025 " --> pdb=" O LEU E1021 " (cutoff:3.500A) Processing helix chain 'E' and resid 1025 through 1034 removed outlier: 3.802A pdb=" N GLU E1029 " --> pdb=" O GLY E1025 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU E1032 " --> pdb=" O ASP E1028 " (cutoff:3.500A) Processing helix chain 'E' and resid 1054 through 1065 removed outlier: 3.651A pdb=" N LYS E1059 " --> pdb=" O SER E1055 " (cutoff:3.500A) Processing helix chain 'E' and resid 1072 through 1082 Processing helix chain 'E' and resid 1084 through 1086 No H-bonds generated for 'chain 'E' and resid 1084 through 1086' Processing helix chain 'E' and resid 1087 through 1095 removed outlier: 3.911A pdb=" N GLU E1092 " --> pdb=" O ASN E1088 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N PHE E1093 " --> pdb=" O GLU E1089 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU E1094 " --> pdb=" O CYS E1090 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER E1095 " --> pdb=" O VAL E1091 " (cutoff:3.500A) Processing helix chain 'E' and resid 1096 through 1101 removed outlier: 3.527A pdb=" N LEU E1100 " --> pdb=" O SER E1096 " (cutoff:3.500A) Processing helix chain 'E' and resid 1102 through 1110 Processing helix chain 'E' and resid 1133 through 1143 Processing helix chain 'E' and resid 1149 through 1186 removed outlier: 3.501A pdb=" N THR E1165 " --> pdb=" O ASN E1161 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR E1167 " --> pdb=" O ILE E1163 " (cutoff:3.500A) removed outlier: 5.573A pdb=" N GLU E1168 " --> pdb=" O GLU E1164 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ASN E1169 " --> pdb=" O THR E1165 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ARG E1172 " --> pdb=" O GLU E1168 " (cutoff:3.500A) Processing helix chain 'E' and resid 1187 through 1205 removed outlier: 3.554A pdb=" N LYS E1191 " --> pdb=" O SER E1187 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N MET E1204 " --> pdb=" O LEU E1200 " (cutoff:3.500A) Processing helix chain 'E' and resid 1206 through 1210 removed outlier: 3.908A pdb=" N GLN E1210 " --> pdb=" O TYR E1207 " (cutoff:3.500A) Processing helix chain 'E' and resid 1215 through 1222 removed outlier: 3.671A pdb=" N GLN E1220 " --> pdb=" O GLY E1217 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU E1222 " --> pdb=" O LEU E1219 " (cutoff:3.500A) Processing helix chain 'E' and resid 1233 through 1246 removed outlier: 3.837A pdb=" N ILE E1240 " --> pdb=" O HIS E1236 " (cutoff:3.500A) Processing helix chain 'E' and resid 1247 through 1250 Processing helix chain 'E' and resid 1257 through 1263 Processing helix chain 'E' and resid 1266 through 1291 removed outlier: 3.633A pdb=" N LEU E1277 " --> pdb=" O GLU E1273 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ILE E1278 " --> pdb=" O CYS E1274 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE E1286 " --> pdb=" O GLN E1282 " (cutoff:3.500A) Processing helix chain 'E' and resid 1292 through 1295 removed outlier: 3.532A pdb=" N ASP E1295 " --> pdb=" O ALA E1292 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1292 through 1295' Processing helix chain 'E' and resid 1304 through 1341 Proline residue: E1311 - end of helix removed outlier: 3.512A pdb=" N MET E1314 " --> pdb=" O LEU E1310 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLU E1315 " --> pdb=" O PRO E1311 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N PHE E1322 " --> pdb=" O LYS E1318 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N PHE E1341 " --> pdb=" O ALA E1337 " (cutoff:3.500A) Processing helix chain 'E' and resid 1347 through 1353 Processing helix chain 'E' and resid 1354 through 1385 removed outlier: 3.623A pdb=" N VAL E1358 " --> pdb=" O PHE E1354 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N GLU E1378 " --> pdb=" O LYS E1374 " (cutoff:3.500A) Processing helix chain 'F' and resid 1005 through 1009 Processing helix chain 'F' and resid 1011 through 1024 removed outlier: 3.556A pdb=" N ASN F1015 " --> pdb=" O SER F1011 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ILE F1017 " --> pdb=" O GLU F1013 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N LEU F1018 " --> pdb=" O ALA F1014 " (cutoff:3.500A) Processing helix chain 'F' and resid 1026 through 1034 removed outlier: 3.592A pdb=" N ASP F1031 " --> pdb=" O LEU F1027 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU F1032 " --> pdb=" O ASP F1028 " (cutoff:3.500A) Processing helix chain 'F' and resid 1054 through 1065 removed outlier: 3.782A pdb=" N LYS F1059 " --> pdb=" O SER F1055 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LEU F1060 " --> pdb=" O GLU F1056 " (cutoff:3.500A) Processing helix chain 'F' and resid 1066 through 1069 removed outlier: 3.553A pdb=" N SER F1069 " --> pdb=" O HIS F1066 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 1066 through 1069' Processing helix chain 'F' and resid 1072 through 1080 removed outlier: 3.561A pdb=" N ARG F1078 " --> pdb=" O ASN F1074 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE F1080 " --> pdb=" O ILE F1076 " (cutoff:3.500A) Processing helix chain 'F' and resid 1081 through 1083 No H-bonds generated for 'chain 'F' and resid 1081 through 1083' Processing helix chain 'F' and resid 1084 through 1088 removed outlier: 3.554A pdb=" N ASN F1088 " --> pdb=" O ASP F1085 " (cutoff:3.500A) Processing helix chain 'F' and resid 1089 through 1095 removed outlier: 3.986A pdb=" N PHE F1093 " --> pdb=" O GLU F1089 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU F1094 " --> pdb=" O CYS F1090 " (cutoff:3.500A) Processing helix chain 'F' and resid 1096 through 1101 Processing helix chain 'F' and resid 1102 through 1110 Processing helix chain 'F' and resid 1133 through 1143 removed outlier: 3.626A pdb=" N LEU F1138 " --> pdb=" O ARG F1134 " (cutoff:3.500A) Processing helix chain 'F' and resid 1149 through 1186 removed outlier: 3.634A pdb=" N ILE F1162 " --> pdb=" O LYS F1158 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR F1165 " --> pdb=" O ASN F1161 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N GLU F1168 " --> pdb=" O GLU F1164 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ASN F1169 " --> pdb=" O THR F1165 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ARG F1172 " --> pdb=" O GLU F1168 " (cutoff:3.500A) Processing helix chain 'F' and resid 1187 through 1205 removed outlier: 3.762A pdb=" N MET F1204 " --> pdb=" O LEU F1200 " (cutoff:3.500A) Processing helix chain 'F' and resid 1206 through 1210 removed outlier: 3.822A pdb=" N GLN F1210 " --> pdb=" O TYR F1207 " (cutoff:3.500A) Processing helix chain 'F' and resid 1215 through 1222 removed outlier: 3.925A pdb=" N GLN F1220 " --> pdb=" O GLY F1217 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ARG F1221 " --> pdb=" O SER F1218 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N LEU F1222 " --> pdb=" O LEU F1219 " (cutoff:3.500A) Processing helix chain 'F' and resid 1233 through 1246 removed outlier: 3.667A pdb=" N ILE F1237 " --> pdb=" O SER F1233 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU F1238 " --> pdb=" O LEU F1234 " (cutoff:3.500A) Processing helix chain 'F' and resid 1247 through 1250 Processing helix chain 'F' and resid 1257 through 1263 Processing helix chain 'F' and resid 1266 through 1290 removed outlier: 3.606A pdb=" N LEU F1277 " --> pdb=" O GLU F1273 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE F1278 " --> pdb=" O CYS F1274 " (cutoff:3.500A) Processing helix chain 'F' and resid 1291 through 1295 Processing helix chain 'F' and resid 1304 through 1340 Proline residue: F1311 - end of helix removed outlier: 3.938A pdb=" N MET F1314 " --> pdb=" O LEU F1310 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N GLU F1315 " --> pdb=" O PRO F1311 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS F1318 " --> pdb=" O MET F1314 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASP F1321 " --> pdb=" O THR F1317 " (cutoff:3.500A) Processing helix chain 'F' and resid 1347 through 1353 Processing helix chain 'F' and resid 1354 through 1377 removed outlier: 3.676A pdb=" N VAL F1358 " --> pdb=" O PHE F1354 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 29 through 32 removed outlier: 3.576A pdb=" N PHE A 31 " --> pdb=" O CYS A 17 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N VAL A 9 " --> pdb=" O GLY A 20 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N LEU A 8 " --> pdb=" O LEU A 104 " (cutoff:3.500A) removed outlier: 8.646A pdb=" N THR A 106 " --> pdb=" O LEU A 8 " (cutoff:3.500A) removed outlier: 8.793A pdb=" N VAL A 10 " --> pdb=" O THR A 106 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 53 through 54 removed outlier: 4.168A pdb=" N ARG A 37 " --> pdb=" O THR A 66 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 71 through 72 Processing sheet with id=AA4, first strand: chain 'A' and resid 169 through 170 Processing sheet with id=AA5, first strand: chain 'A' and resid 169 through 170 removed outlier: 3.652A pdb=" N VAL A 152 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N THR A 297 " --> pdb=" O ILE A 330 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 238 through 241 Processing sheet with id=AA7, first strand: chain 'B' and resid 29 through 32 removed outlier: 3.774A pdb=" N PHE B 31 " --> pdb=" O CYS B 17 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N VAL B 9 " --> pdb=" O GLY B 20 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N LEU B 8 " --> pdb=" O LEU B 104 " (cutoff:3.500A) removed outlier: 8.549A pdb=" N THR B 106 " --> pdb=" O LEU B 8 " (cutoff:3.500A) removed outlier: 8.536A pdb=" N VAL B 10 " --> pdb=" O THR B 106 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 53 through 54 removed outlier: 4.028A pdb=" N ARG B 37 " --> pdb=" O THR B 66 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 71 through 72 Processing sheet with id=AB1, first strand: chain 'B' and resid 169 through 170 Processing sheet with id=AB2, first strand: chain 'B' and resid 169 through 170 removed outlier: 6.714A pdb=" N THR B 297 " --> pdb=" O ILE B 330 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 238 through 241 Processing sheet with id=AB4, first strand: chain 'C' and resid 29 through 32 removed outlier: 3.674A pdb=" N PHE C 31 " --> pdb=" O CYS C 17 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N VAL C 9 " --> pdb=" O GLY C 20 " (cutoff:3.500A) removed outlier: 6.880A pdb=" N LEU C 8 " --> pdb=" O LEU C 104 " (cutoff:3.500A) removed outlier: 8.724A pdb=" N THR C 106 " --> pdb=" O LEU C 8 " (cutoff:3.500A) removed outlier: 8.558A pdb=" N VAL C 10 " --> pdb=" O THR C 106 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 53 through 54 removed outlier: 3.919A pdb=" N ARG C 37 " --> pdb=" O THR C 66 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 71 through 72 Processing sheet with id=AB7, first strand: chain 'C' and resid 176 through 178 removed outlier: 6.582A pdb=" N THR C 297 " --> pdb=" O ILE C 330 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 238 through 241 Processing sheet with id=AB9, first strand: chain 'D' and resid 8 through 9 removed outlier: 6.722A pdb=" N LEU D 8 " --> pdb=" O LEU D 104 " (cutoff:3.500A) removed outlier: 8.481A pdb=" N THR D 106 " --> pdb=" O LEU D 8 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N TYR D 133 " --> pdb=" O VAL D 103 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 16 through 19 removed outlier: 3.709A pdb=" N PHE D 31 " --> pdb=" O CYS D 17 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 53 through 54 removed outlier: 3.530A pdb=" N LYS D 68 " --> pdb=" O VAL D 35 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N ARG D 37 " --> pdb=" O THR D 66 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 71 through 72 Processing sheet with id=AC4, first strand: chain 'D' and resid 176 through 178 removed outlier: 3.543A pdb=" N LEU D 176 " --> pdb=" O THR D 162 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ILE D 151 " --> pdb=" O VAL D 298 " (cutoff:3.500A) removed outlier: 7.587A pdb=" N SER D 300 " --> pdb=" O ILE D 151 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N MET D 153 " --> pdb=" O SER D 300 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N THR D 297 " --> pdb=" O ILE D 330 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 238 through 241 Processing sheet with id=AC6, first strand: chain 'F' and resid 1114 through 1115 removed outlier: 3.732A pdb=" N ASP F1121 " --> pdb=" O ASP F1115 " (cutoff:3.500A) 844 hydrogen bonds defined for protein. 2280 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: 6.15 Time building geometry restraints manager: 4.98 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 5935 1.35 - 1.46: 4197 1.46 - 1.58: 8181 1.58 - 1.70: 18 1.70 - 1.82: 205 Bond restraints: 18536 Sorted by residual: bond pdb=" N HYP J 6 " pdb=" CD HYP J 6 " ideal model delta sigma weight residual 1.473 1.636 -0.163 1.40e-02 5.10e+03 1.35e+02 bond pdb=" N HYP H 6 " pdb=" CD HYP H 6 " ideal model delta sigma weight residual 1.473 1.636 -0.163 1.40e-02 5.10e+03 1.35e+02 bond pdb=" N HYP I 6 " pdb=" CD HYP I 6 " ideal model delta sigma weight residual 1.473 1.635 -0.162 1.40e-02 5.10e+03 1.34e+02 bond pdb=" CG HYP J 6 " pdb=" CD HYP J 6 " ideal model delta sigma weight residual 1.530 1.366 0.164 2.00e-02 2.50e+03 6.73e+01 bond pdb=" CG HYP H 6 " pdb=" CD HYP H 6 " ideal model delta sigma weight residual 1.530 1.367 0.163 2.00e-02 2.50e+03 6.64e+01 ... (remaining 18531 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.85: 24732 1.85 - 3.69: 278 3.69 - 5.54: 71 5.54 - 7.38: 16 7.38 - 9.23: 4 Bond angle restraints: 25101 Sorted by residual: angle pdb=" N HYP H 6 " pdb=" CA HYP H 6 " pdb=" CB HYP H 6 " ideal model delta sigma weight residual 103.00 107.87 -4.87 1.10e+00 8.26e-01 1.96e+01 angle pdb=" N HYP J 6 " pdb=" CA HYP J 6 " pdb=" CB HYP J 6 " ideal model delta sigma weight residual 103.00 107.66 -4.66 1.10e+00 8.26e-01 1.79e+01 angle pdb=" N HYP I 6 " pdb=" CA HYP I 6 " pdb=" CB HYP I 6 " ideal model delta sigma weight residual 103.00 107.51 -4.51 1.10e+00 8.26e-01 1.68e+01 angle pdb=" CB MET E1087 " pdb=" CG MET E1087 " pdb=" SD MET E1087 " ideal model delta sigma weight residual 112.70 121.93 -9.23 3.00e+00 1.11e-01 9.46e+00 angle pdb=" CA GLU E1273 " pdb=" CB GLU E1273 " pdb=" CG GLU E1273 " ideal model delta sigma weight residual 114.10 120.15 -6.05 2.00e+00 2.50e-01 9.15e+00 ... (remaining 25096 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.03: 10808 34.03 - 68.06: 374 68.06 - 102.09: 23 102.09 - 136.11: 3 136.11 - 170.14: 2 Dihedral angle restraints: 11210 sinusoidal: 4601 harmonic: 6609 Sorted by residual: dihedral pdb=" C5' ADP B 401 " pdb=" O5' ADP B 401 " pdb=" PA ADP B 401 " pdb=" O2A ADP B 401 " ideal model delta sinusoidal sigma weight residual 300.00 129.86 170.14 1 2.00e+01 2.50e-03 4.76e+01 dihedral pdb=" C5' ADP C 401 " pdb=" O5' ADP C 401 " pdb=" PA ADP C 401 " pdb=" O2A ADP C 401 " ideal model delta sinusoidal sigma weight residual -60.00 103.71 -163.71 1 2.00e+01 2.50e-03 4.70e+01 dihedral pdb=" C5' ADP A 401 " pdb=" O5' ADP A 401 " pdb=" PA ADP A 401 " pdb=" O2A ADP A 401 " ideal model delta sinusoidal sigma weight residual 300.00 164.64 135.36 1 2.00e+01 2.50e-03 4.11e+01 ... (remaining 11207 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.059: 2445 0.059 - 0.117: 319 0.117 - 0.176: 7 0.176 - 0.235: 0 0.235 - 0.293: 3 Chirality restraints: 2774 Sorted by residual: chirality pdb=" CA HYP I 6 " pdb=" N HYP I 6 " pdb=" C HYP I 6 " pdb=" CB HYP I 6 " both_signs ideal model delta sigma weight residual False 2.72 2.42 0.29 2.00e-01 2.50e+01 2.15e+00 chirality pdb=" CA HYP J 6 " pdb=" N HYP J 6 " pdb=" C HYP J 6 " pdb=" CB HYP J 6 " both_signs ideal model delta sigma weight residual False 2.72 2.43 0.28 2.00e-01 2.50e+01 2.01e+00 chirality pdb=" CA HYP H 6 " pdb=" N HYP H 6 " pdb=" C HYP H 6 " pdb=" CB HYP H 6 " both_signs ideal model delta sigma weight residual False 2.72 2.44 0.28 2.00e-01 2.50e+01 2.00e+00 ... (remaining 2771 not shown) Planarity restraints: 3211 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" N TRP J 1 " 0.036 2.00e-02 2.50e+03 6.18e-02 3.82e+01 pdb=" CA ALA J 7 " 0.030 2.00e-02 2.50e+03 pdb=" C ALA J 7 " -0.107 2.00e-02 2.50e+03 pdb=" O ALA J 7 " 0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" N TRP I 1 " -0.031 2.00e-02 2.50e+03 5.44e-02 2.95e+01 pdb=" CA ALA I 7 " -0.027 2.00e-02 2.50e+03 pdb=" C ALA I 7 " 0.094 2.00e-02 2.50e+03 pdb=" O ALA I 7 " -0.036 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" N TRP H 1 " 0.016 2.00e-02 2.50e+03 2.80e-02 7.85e+00 pdb=" CA ALA H 7 " 0.014 2.00e-02 2.50e+03 pdb=" C ALA H 7 " -0.048 2.00e-02 2.50e+03 pdb=" O ALA H 7 " 0.018 2.00e-02 2.50e+03 ... (remaining 3208 not shown) Histogram of nonbonded interaction distances: 1.74 - 2.37: 27 2.37 - 3.00: 9403 3.00 - 3.64: 26465 3.64 - 4.27: 40145 4.27 - 4.90: 68350 Nonbonded interactions: 144390 Sorted by model distance: nonbonded pdb=" CD1 TRP H 1 " pdb=" SG CYS H 5 " model vdw 1.740 3.620 nonbonded pdb=" CD1 TRP J 1 " pdb=" SG CYS J 5 " model vdw 1.757 3.620 nonbonded pdb=" CD1 TRP I 1 " pdb=" SG CYS I 5 " model vdw 1.802 3.620 nonbonded pdb=" O1B ADP C 401 " pdb="MG MG C 402 " model vdw 1.966 2.170 nonbonded pdb="MG MG A 402 " pdb=" O2 PO4 A 403 " model vdw 1.979 2.170 ... (remaining 144385 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 6 through 375 or resid 401 through 402)) selection = (chain 'B' and (resid 6 through 375 or resid 401 through 402)) selection = (chain 'C' and (resid 6 through 375 or resid 401 through 402)) selection = chain 'D' } ncs_group { reference = (chain 'E' and resid 984 through 1377) selection = (chain 'F' and (resid 984 through 1036 or resid 1050 through 1377)) } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'J' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.020 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: 0.000 Extract box with map and model: 0.000 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 38.700 Find NCS groups from input model: 0.930 Set up NCS constraints: 0.110 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:3.050 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 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 0.164 18536 Z= 0.292 Angle : 0.522 9.227 25101 Z= 0.251 Chirality : 0.040 0.293 2774 Planarity : 0.003 0.035 3205 Dihedral : 16.494 170.142 6936 Min Nonbonded Distance : 1.740 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 0.20 % Allowed : 20.25 % Favored : 79.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.18 (0.18), residues: 2228 helix: 0.27 (0.16), residues: 1100 sheet: 0.36 (0.37), residues: 232 loop : 0.09 (0.21), residues: 896 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 995 HIS 0.004 0.001 HIS F1236 PHE 0.009 0.001 PHE F1004 TYR 0.005 0.001 TYR D 166 ARG 0.008 0.000 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 149 time to evaluate : 2.028 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 1154 MET cc_start: 0.8247 (mmp) cc_final: 0.7752 (mmm) outliers start: 4 outliers final: 1 residues processed: 150 average time/residue: 0.2608 time to fit residues: 64.6555 Evaluate side-chains 146 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 145 time to evaluate : 2.218 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain F residue 995 TRP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 189 optimal weight: 5.9990 chunk 169 optimal weight: 8.9990 chunk 94 optimal weight: 2.9990 chunk 57 optimal weight: 3.9990 chunk 114 optimal weight: 3.9990 chunk 90 optimal weight: 3.9990 chunk 175 optimal weight: 10.0000 chunk 67 optimal weight: 4.9990 chunk 106 optimal weight: 2.9990 chunk 130 optimal weight: 3.9990 chunk 203 optimal weight: 10.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN ** A 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 137 GLN ** A 161 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 ASN F1173 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3897 r_free = 0.3897 target = 0.136793 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.093366 restraints weight = 33385.274| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.096185 restraints weight = 18854.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.098070 restraints weight = 12677.547| |-----------------------------------------------------------------------------| r_work (final): 0.3341 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8360 moved from start: 0.1312 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.061 18536 Z= 0.444 Angle : 0.659 7.277 25101 Z= 0.329 Chirality : 0.047 0.266 2774 Planarity : 0.004 0.037 3205 Dihedral : 8.450 162.510 2551 Min Nonbonded Distance : 1.824 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.65 % Favored : 97.35 % Rotamer: Outliers : 3.32 % Allowed : 17.59 % Favored : 79.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.18), residues: 2228 helix: 0.87 (0.16), residues: 1062 sheet: 0.24 (0.32), residues: 268 loop : 0.14 (0.21), residues: 898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP I 1 HIS 0.005 0.001 HIS C 87 PHE 0.013 0.002 PHE D 31 TYR 0.012 0.001 TYR B 143 ARG 0.006 0.001 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 155 time to evaluate : 2.008 Fit side-chains revert: symmetry clash REVERT: A 283 MET cc_start: 0.8092 (OUTLIER) cc_final: 0.7879 (mmm) REVERT: A 325 MET cc_start: 0.7009 (OUTLIER) cc_final: 0.6772 (mmp) REVERT: B 87 HIS cc_start: 0.8424 (OUTLIER) cc_final: 0.8158 (t70) REVERT: C 78 ASN cc_start: 0.7883 (t0) cc_final: 0.7186 (t0) REVERT: C 313 MET cc_start: 0.8522 (tpp) cc_final: 0.8088 (ttm) REVERT: E 1378 GLU cc_start: 0.7304 (OUTLIER) cc_final: 0.6984 (mt-10) REVERT: F 1161 ASN cc_start: 0.8580 (OUTLIER) cc_final: 0.8358 (m-40) outliers start: 65 outliers final: 41 residues processed: 209 average time/residue: 0.2524 time to fit residues: 87.7821 Evaluate side-chains 185 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 139 time to evaluate : 2.109 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 190 MET Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 325 MET Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 65 LEU Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 120 THR Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 277 THR Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 120 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 274 ILE Chi-restraints excluded: chain C residue 323 SER Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 119 MET Chi-restraints excluded: chain D residue 148 THR Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1090 CYS Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1170 LEU Chi-restraints excluded: chain E residue 1171 VAL Chi-restraints excluded: chain E residue 1237 ILE Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1286 ILE Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1161 ASN Chi-restraints excluded: chain F residue 1314 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 104 optimal weight: 2.9990 chunk 127 optimal weight: 6.9990 chunk 48 optimal weight: 0.6980 chunk 171 optimal weight: 2.9990 chunk 123 optimal weight: 0.9980 chunk 76 optimal weight: 2.9990 chunk 223 optimal weight: 8.9990 chunk 4 optimal weight: 5.9990 chunk 200 optimal weight: 10.0000 chunk 164 optimal weight: 6.9990 chunk 28 optimal weight: 0.6980 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN A 78 ASN A 161 HIS C 12 ASN ** F1064 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.134295 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.099549 restraints weight = 31868.736| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.097349 restraints weight = 23330.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.098819 restraints weight = 19600.349| |-----------------------------------------------------------------------------| r_work (final): 0.3387 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8289 moved from start: 0.1593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 18536 Z= 0.238 Angle : 0.550 8.255 25101 Z= 0.268 Chirality : 0.042 0.205 2774 Planarity : 0.004 0.036 3205 Dihedral : 7.843 133.397 2551 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 2.40 % Allowed : 19.53 % Favored : 78.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.18), residues: 2228 helix: 1.14 (0.16), residues: 1065 sheet: 0.17 (0.32), residues: 268 loop : 0.16 (0.21), residues: 895 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 356 HIS 0.007 0.001 HIS C 101 PHE 0.011 0.001 PHE D 31 TYR 0.014 0.001 TYR A 53 ARG 0.003 0.000 ARG E1134 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 148 time to evaluate : 2.017 Fit side-chains revert: symmetry clash REVERT: C 313 MET cc_start: 0.8385 (tpp) cc_final: 0.7497 (ttm) REVERT: D 115 ASN cc_start: 0.8555 (m110) cc_final: 0.8351 (m-40) REVERT: D 153 MET cc_start: 0.8060 (tmm) cc_final: 0.7765 (tpt) REVERT: E 993 MET cc_start: 0.1119 (pmm) cc_final: 0.0693 (mpp) REVERT: E 1378 GLU cc_start: 0.7237 (OUTLIER) cc_final: 0.6886 (mt-10) outliers start: 47 outliers final: 28 residues processed: 184 average time/residue: 0.2523 time to fit residues: 77.6498 Evaluate side-chains 169 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 140 time to evaluate : 2.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 ASN Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 190 MET Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 8 LEU Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 65 LEU Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 119 MET Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1171 VAL Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1286 ILE Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 132 optimal weight: 5.9990 chunk 31 optimal weight: 6.9990 chunk 37 optimal weight: 6.9990 chunk 14 optimal weight: 2.9990 chunk 217 optimal weight: 4.9990 chunk 108 optimal weight: 5.9990 chunk 156 optimal weight: 2.9990 chunk 149 optimal weight: 3.9990 chunk 13 optimal weight: 3.9990 chunk 44 optimal weight: 0.0670 chunk 206 optimal weight: 50.0000 overall best weight: 2.8126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 246 GLN C 12 ASN ** F1064 HIS ** 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 = 0.3879 r_free = 0.3879 target = 0.131968 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.097480 restraints weight = 32060.304| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.095392 restraints weight = 24002.248| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3342 r_free = 0.3342 target = 0.096312 restraints weight = 20330.029| |-----------------------------------------------------------------------------| r_work (final): 0.3356 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8313 moved from start: 0.1859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 18536 Z= 0.363 Angle : 0.598 6.570 25101 Z= 0.293 Chirality : 0.044 0.225 2774 Planarity : 0.004 0.038 3205 Dihedral : 7.706 141.929 2551 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 2.97 % Allowed : 19.68 % Favored : 77.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.75 (0.18), residues: 2228 helix: 1.12 (0.16), residues: 1063 sheet: 0.03 (0.32), residues: 264 loop : 0.05 (0.21), residues: 901 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP F1312 HIS 0.005 0.001 HIS C 275 PHE 0.012 0.001 PHE D 31 TYR 0.014 0.001 TYR A 53 ARG 0.006 0.000 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 142 time to evaluate : 3.151 Fit side-chains revert: symmetry clash REVERT: B 47 MET cc_start: 0.7004 (tpp) cc_final: 0.6750 (tpt) REVERT: B 87 HIS cc_start: 0.8434 (OUTLIER) cc_final: 0.8111 (t70) REVERT: C 313 MET cc_start: 0.8461 (tpp) cc_final: 0.7711 (ttm) REVERT: D 115 ASN cc_start: 0.8611 (m110) cc_final: 0.8071 (t0) REVERT: E 1194 LEU cc_start: 0.9034 (OUTLIER) cc_final: 0.8779 (mm) REVERT: E 1378 GLU cc_start: 0.7253 (OUTLIER) cc_final: 0.6800 (mt-10) REVERT: F 1161 ASN cc_start: 0.8338 (OUTLIER) cc_final: 0.8135 (m-40) outliers start: 58 outliers final: 45 residues processed: 192 average time/residue: 0.2572 time to fit residues: 82.7596 Evaluate side-chains 181 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 132 time to evaluate : 2.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 190 MET Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 65 LEU Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 123 MET Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 265 SER Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 119 MET Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1170 LEU Chi-restraints excluded: chain E residue 1171 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1237 ILE Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1286 ILE Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1161 ASN Chi-restraints excluded: chain F residue 1189 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 159 optimal weight: 0.7980 chunk 17 optimal weight: 0.9990 chunk 151 optimal weight: 50.0000 chunk 79 optimal weight: 0.8980 chunk 128 optimal weight: 0.7980 chunk 29 optimal weight: 4.9990 chunk 19 optimal weight: 4.9990 chunk 174 optimal weight: 7.9990 chunk 169 optimal weight: 10.0000 chunk 54 optimal weight: 3.9990 chunk 73 optimal weight: 7.9990 overall best weight: 1.4984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN C 12 ASN ** F1064 HIS ** 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 = 0.3912 r_free = 0.3912 target = 0.137839 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.095068 restraints weight = 33235.159| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 52)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.097980 restraints weight = 18474.768| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3391 r_free = 0.3391 target = 0.099891 restraints weight = 12255.291| |-----------------------------------------------------------------------------| r_work (final): 0.3367 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8317 moved from start: 0.1996 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 18536 Z= 0.217 Angle : 0.538 7.042 25101 Z= 0.261 Chirality : 0.042 0.220 2774 Planarity : 0.004 0.035 3205 Dihedral : 7.470 142.306 2551 Min Nonbonded Distance : 1.925 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.42 % Favored : 97.58 % Rotamer: Outliers : 2.61 % Allowed : 20.60 % Favored : 76.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.96 (0.18), residues: 2228 helix: 1.30 (0.17), residues: 1064 sheet: 0.16 (0.33), residues: 260 loop : 0.11 (0.21), residues: 904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP F1312 HIS 0.006 0.001 HIS C 275 PHE 0.011 0.001 PHE D 31 TYR 0.010 0.001 TYR A 53 ARG 0.002 0.000 ARG E1134 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 142 time to evaluate : 2.138 Fit side-chains revert: symmetry clash REVERT: A 283 MET cc_start: 0.7971 (OUTLIER) cc_final: 0.7698 (mmm) REVERT: B 87 HIS cc_start: 0.8407 (OUTLIER) cc_final: 0.8067 (t70) REVERT: C 78 ASN cc_start: 0.7499 (t0) cc_final: 0.7221 (m-40) REVERT: C 313 MET cc_start: 0.8326 (tpp) cc_final: 0.7546 (ttm) REVERT: D 115 ASN cc_start: 0.8582 (m110) cc_final: 0.8026 (t0) REVERT: D 153 MET cc_start: 0.8102 (tmm) cc_final: 0.7706 (tpt) REVERT: E 1194 LEU cc_start: 0.8948 (OUTLIER) cc_final: 0.8713 (mm) REVERT: E 1378 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6839 (mt-10) outliers start: 51 outliers final: 30 residues processed: 185 average time/residue: 0.2416 time to fit residues: 75.1244 Evaluate side-chains 170 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 136 time to evaluate : 1.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 8 LEU Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 265 SER Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 119 MET Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1171 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1274 CYS Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1189 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 122 optimal weight: 5.9990 chunk 144 optimal weight: 1.9990 chunk 98 optimal weight: 5.9990 chunk 74 optimal weight: 6.9990 chunk 161 optimal weight: 8.9990 chunk 177 optimal weight: 20.0000 chunk 56 optimal weight: 4.9990 chunk 215 optimal weight: 40.0000 chunk 212 optimal weight: 30.0000 chunk 208 optimal weight: 5.9990 chunk 42 optimal weight: 0.0980 overall best weight: 3.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN A 115 ASN C 12 ASN ** C 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1064 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3853 r_free = 0.3853 target = 0.130091 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3378 r_free = 0.3378 target = 0.096036 restraints weight = 32396.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.093431 restraints weight = 25963.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3318 r_free = 0.3318 target = 0.094837 restraints weight = 21551.911| |-----------------------------------------------------------------------------| r_work (final): 0.3342 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.2239 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.067 18536 Z= 0.477 Angle : 0.666 8.124 25101 Z= 0.326 Chirality : 0.047 0.255 2774 Planarity : 0.004 0.040 3205 Dihedral : 7.606 145.652 2551 Min Nonbonded Distance : 1.814 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 3.68 % Allowed : 19.94 % Favored : 76.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.56 (0.18), residues: 2228 helix: 1.04 (0.16), residues: 1064 sheet: -0.11 (0.33), residues: 260 loop : -0.14 (0.20), residues: 904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP F1312 HIS 0.009 0.001 HIS C 275 PHE 0.013 0.002 PHE D 31 TYR 0.014 0.001 TYR A 53 ARG 0.006 0.000 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 208 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 136 time to evaluate : 3.089 Fit side-chains REVERT: A 330 ILE cc_start: 0.9218 (OUTLIER) cc_final: 0.8926 (mp) REVERT: B 87 HIS cc_start: 0.8464 (OUTLIER) cc_final: 0.8136 (t70) REVERT: C 313 MET cc_start: 0.8600 (tpp) cc_final: 0.7746 (ttm) REVERT: D 115 ASN cc_start: 0.8646 (m-40) cc_final: 0.8189 (t0) REVERT: E 1194 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8838 (mm) REVERT: E 1378 GLU cc_start: 0.7189 (OUTLIER) cc_final: 0.6691 (mt-10) outliers start: 72 outliers final: 52 residues processed: 195 average time/residue: 0.2546 time to fit residues: 83.2115 Evaluate side-chains 186 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 130 time to evaluate : 2.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 ASN Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 VAL Chi-restraints excluded: chain A residue 120 THR Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 190 MET Chi-restraints excluded: chain A residue 324 THR Chi-restraints excluded: chain A residue 330 ILE Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 65 LEU Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 120 THR Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 244 ASP Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain B residue 349 LEU Chi-restraints excluded: chain C residue 89 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 236 LEU Chi-restraints excluded: chain C residue 249 THR Chi-restraints excluded: chain C residue 265 SER Chi-restraints excluded: chain C residue 274 ILE Chi-restraints excluded: chain C residue 303 THR Chi-restraints excluded: chain C residue 323 SER Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 89 THR Chi-restraints excluded: chain D residue 119 MET Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1060 LEU Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1171 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1237 ILE Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1286 ILE Chi-restraints excluded: chain E residue 1308 VAL Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1061 PHE Chi-restraints excluded: chain F residue 1189 VAL Chi-restraints excluded: chain F residue 1326 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 191 optimal weight: 9.9990 chunk 176 optimal weight: 0.9980 chunk 61 optimal weight: 4.9990 chunk 4 optimal weight: 1.9990 chunk 215 optimal weight: 8.9990 chunk 101 optimal weight: 2.9990 chunk 140 optimal weight: 2.9990 chunk 41 optimal weight: 6.9990 chunk 15 optimal weight: 0.6980 chunk 158 optimal weight: 0.9980 chunk 88 optimal weight: 0.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN A 115 ASN C 12 ASN ** C 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 111 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3894 r_free = 0.3894 target = 0.133101 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.098867 restraints weight = 31798.877| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.097391 restraints weight = 21295.809| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.098225 restraints weight = 18164.213| |-----------------------------------------------------------------------------| r_work (final): 0.3395 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8266 moved from start: 0.2286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 18536 Z= 0.182 Angle : 0.541 6.966 25101 Z= 0.261 Chirality : 0.042 0.236 2774 Planarity : 0.004 0.039 3205 Dihedral : 7.226 141.830 2551 Min Nonbonded Distance : 1.973 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 2.35 % Allowed : 21.01 % Favored : 76.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.18), residues: 2228 helix: 1.31 (0.17), residues: 1065 sheet: -0.02 (0.32), residues: 260 loop : -0.01 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 356 HIS 0.004 0.001 HIS C 275 PHE 0.011 0.001 PHE D 31 TYR 0.009 0.001 TYR E1167 ARG 0.007 0.000 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 145 time to evaluate : 2.049 Fit side-chains REVERT: C 78 ASN cc_start: 0.7485 (t0) cc_final: 0.7241 (m-40) REVERT: C 313 MET cc_start: 0.8327 (tpp) cc_final: 0.7525 (ttm) REVERT: D 115 ASN cc_start: 0.8616 (m-40) cc_final: 0.8134 (t0) REVERT: D 153 MET cc_start: 0.7987 (tmm) cc_final: 0.7651 (tpt) REVERT: D 227 MET cc_start: 0.8108 (tpp) cc_final: 0.7765 (tpp) REVERT: E 1194 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8712 (mm) REVERT: E 1378 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6795 (mt-10) REVERT: F 1154 MET cc_start: 0.7877 (mmp) cc_final: 0.7603 (mmm) outliers start: 46 outliers final: 33 residues processed: 182 average time/residue: 0.2675 time to fit residues: 79.6705 Evaluate side-chains 172 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 137 time to evaluate : 2.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 11 ASP Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 235 SER Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 8 LEU Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 65 LEU Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 47 MET Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain D residue 355 MET Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1061 PHE Chi-restraints excluded: chain F residue 1189 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 129 optimal weight: 2.9990 chunk 43 optimal weight: 1.9990 chunk 171 optimal weight: 0.6980 chunk 69 optimal weight: 0.0370 chunk 22 optimal weight: 9.9990 chunk 164 optimal weight: 9.9990 chunk 173 optimal weight: 0.8980 chunk 108 optimal weight: 4.9990 chunk 62 optimal weight: 0.6980 chunk 96 optimal weight: 1.9990 chunk 204 optimal weight: 20.0000 overall best weight: 0.8660 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN C 12 ASN ** C 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 111 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.134375 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3447 r_free = 0.3447 target = 0.100461 restraints weight = 31621.545| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.097783 restraints weight = 22020.025| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3386 r_free = 0.3386 target = 0.099038 restraints weight = 18641.518| |-----------------------------------------------------------------------------| r_work (final): 0.3398 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8268 moved from start: 0.2375 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 18536 Z= 0.166 Angle : 0.526 7.623 25101 Z= 0.253 Chirality : 0.041 0.229 2774 Planarity : 0.004 0.045 3205 Dihedral : 6.844 131.252 2551 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 6.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 2.20 % Allowed : 21.22 % Favored : 76.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.18), residues: 2228 helix: 1.48 (0.17), residues: 1065 sheet: 0.13 (0.33), residues: 260 loop : 0.10 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP F1116 HIS 0.004 0.001 HIS C 275 PHE 0.011 0.001 PHE D 31 TYR 0.008 0.001 TYR A 53 ARG 0.007 0.000 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 146 time to evaluate : 2.291 Fit side-chains REVERT: A 237 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7387 (mm-30) REVERT: B 87 HIS cc_start: 0.8389 (OUTLIER) cc_final: 0.8043 (t70) REVERT: B 122 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8569 (tt) REVERT: C 78 ASN cc_start: 0.7455 (t0) cc_final: 0.7245 (m-40) REVERT: C 313 MET cc_start: 0.8324 (tpp) cc_final: 0.7647 (ttm) REVERT: D 115 ASN cc_start: 0.8628 (m-40) cc_final: 0.8107 (t0) REVERT: D 153 MET cc_start: 0.7923 (tmm) cc_final: 0.7582 (tpt) REVERT: D 227 MET cc_start: 0.8153 (tpp) cc_final: 0.7814 (tpp) REVERT: E 1194 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8696 (mm) REVERT: E 1378 GLU cc_start: 0.7213 (OUTLIER) cc_final: 0.6839 (mt-10) REVERT: F 1154 MET cc_start: 0.7976 (mmp) cc_final: 0.7736 (mmm) outliers start: 43 outliers final: 31 residues processed: 183 average time/residue: 0.2535 time to fit residues: 77.5196 Evaluate side-chains 170 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 135 time to evaluate : 2.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 235 SER Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 8 LEU Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 111 ASN Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1060 LEU Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1061 PHE Chi-restraints excluded: chain F residue 1189 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 123 optimal weight: 6.9990 chunk 182 optimal weight: 8.9990 chunk 126 optimal weight: 6.9990 chunk 150 optimal weight: 30.0000 chunk 92 optimal weight: 1.9990 chunk 51 optimal weight: 1.9990 chunk 94 optimal weight: 0.8980 chunk 136 optimal weight: 0.6980 chunk 186 optimal weight: 0.6980 chunk 146 optimal weight: 3.9990 chunk 216 optimal weight: 9.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN C 12 ASN ** C 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 111 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3906 r_free = 0.3906 target = 0.133974 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.099541 restraints weight = 31896.224| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3374 r_free = 0.3374 target = 0.097736 restraints weight = 20660.057| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.098687 restraints weight = 17679.911| |-----------------------------------------------------------------------------| r_work (final): 0.3394 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.2408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 18536 Z= 0.197 Angle : 0.540 8.928 25101 Z= 0.259 Chirality : 0.042 0.230 2774 Planarity : 0.004 0.041 3205 Dihedral : 6.728 127.328 2551 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 6.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Rotamer: Outliers : 2.40 % Allowed : 21.17 % Favored : 76.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.10 (0.18), residues: 2228 helix: 1.49 (0.17), residues: 1065 sheet: 0.13 (0.33), residues: 260 loop : 0.13 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP F1116 HIS 0.005 0.001 HIS C 275 PHE 0.010 0.001 PHE D 31 TYR 0.009 0.001 TYR C 169 ARG 0.007 0.000 ARG D 116 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 185 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 138 time to evaluate : 2.254 Fit side-chains REVERT: A 237 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7417 (mm-30) REVERT: B 87 HIS cc_start: 0.8383 (OUTLIER) cc_final: 0.8028 (t70) REVERT: B 122 ILE cc_start: 0.8781 (OUTLIER) cc_final: 0.8524 (tt) REVERT: C 78 ASN cc_start: 0.7468 (t0) cc_final: 0.7264 (m-40) REVERT: C 313 MET cc_start: 0.8353 (tpp) cc_final: 0.7595 (ttm) REVERT: D 115 ASN cc_start: 0.8662 (m-40) cc_final: 0.8102 (t0) REVERT: D 153 MET cc_start: 0.7955 (tmm) cc_final: 0.7669 (tpt) REVERT: D 227 MET cc_start: 0.8170 (tpp) cc_final: 0.7831 (tpp) REVERT: D 305 MET cc_start: 0.7932 (OUTLIER) cc_final: 0.7578 (ttm) REVERT: E 1194 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8683 (mm) REVERT: E 1378 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6863 (mt-10) outliers start: 47 outliers final: 35 residues processed: 179 average time/residue: 0.2558 time to fit residues: 76.6623 Evaluate side-chains 177 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 137 time to evaluate : 1.926 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 235 SER Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 8 LEU Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 265 SER Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 324 THR Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 111 ASN Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1060 LEU Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1061 PHE Chi-restraints excluded: chain F residue 1189 VAL Chi-restraints excluded: chain F residue 1326 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 133 optimal weight: 10.0000 chunk 121 optimal weight: 4.9990 chunk 58 optimal weight: 3.9990 chunk 165 optimal weight: 9.9990 chunk 14 optimal weight: 1.9990 chunk 97 optimal weight: 5.9990 chunk 86 optimal weight: 1.9990 chunk 93 optimal weight: 3.9990 chunk 94 optimal weight: 0.6980 chunk 16 optimal weight: 0.7980 chunk 148 optimal weight: 2.9990 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN A 137 GLN C 12 ASN ** C 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 111 ASN F1064 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3905 r_free = 0.3905 target = 0.137035 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.3312 r_free = 0.3312 target = 0.094883 restraints weight = 32931.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 63)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.097786 restraints weight = 18347.774| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.099661 restraints weight = 12183.934| |-----------------------------------------------------------------------------| r_work (final): 0.3364 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8321 moved from start: 0.2443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 18536 Z= 0.240 Angle : 0.556 9.605 25101 Z= 0.267 Chirality : 0.042 0.235 2774 Planarity : 0.004 0.046 3205 Dihedral : 6.708 125.259 2551 Min Nonbonded Distance : 1.927 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.56 % Favored : 97.44 % Rotamer: Outliers : 2.30 % Allowed : 21.11 % Favored : 76.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.08 (0.18), residues: 2228 helix: 1.47 (0.17), residues: 1065 sheet: 0.08 (0.33), residues: 260 loop : 0.13 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP F1116 HIS 0.005 0.001 HIS C 275 PHE 0.010 0.001 PHE D 31 TYR 0.009 0.001 TYR A 53 ARG 0.008 0.000 ARG B 95 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 136 time to evaluate : 2.133 Fit side-chains REVERT: B 87 HIS cc_start: 0.8371 (OUTLIER) cc_final: 0.8033 (t70) REVERT: B 122 ILE cc_start: 0.8812 (OUTLIER) cc_final: 0.8558 (tt) REVERT: C 313 MET cc_start: 0.8370 (tpp) cc_final: 0.7597 (ttm) REVERT: D 115 ASN cc_start: 0.8590 (m-40) cc_final: 0.8028 (t0) REVERT: D 153 MET cc_start: 0.8058 (tmm) cc_final: 0.7756 (tpt) REVERT: D 227 MET cc_start: 0.7985 (tpp) cc_final: 0.7652 (tpp) REVERT: D 305 MET cc_start: 0.8085 (OUTLIER) cc_final: 0.7702 (ttm) REVERT: E 1194 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8681 (mm) REVERT: E 1378 GLU cc_start: 0.7264 (OUTLIER) cc_final: 0.6894 (mt-10) outliers start: 45 outliers final: 35 residues processed: 178 average time/residue: 0.2676 time to fit residues: 79.8051 Evaluate side-chains 176 residues out of total 1956 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 136 time to evaluate : 2.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 176 LEU Chi-restraints excluded: chain A residue 235 SER Chi-restraints excluded: chain A residue 338 SER Chi-restraints excluded: chain B residue 8 LEU Chi-restraints excluded: chain B residue 54 VAL Chi-restraints excluded: chain B residue 65 LEU Chi-restraints excluded: chain B residue 87 HIS Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 257 CYS Chi-restraints excluded: chain B residue 286 ASP Chi-restraints excluded: chain B residue 324 THR Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 265 SER Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 324 THR Chi-restraints excluded: chain C residue 325 MET Chi-restraints excluded: chain C residue 348 SER Chi-restraints excluded: chain D residue 45 VAL Chi-restraints excluded: chain D residue 111 ASN Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 160 THR Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 257 CYS Chi-restraints excluded: chain D residue 297 THR Chi-restraints excluded: chain D residue 305 MET Chi-restraints excluded: chain D residue 348 SER Chi-restraints excluded: chain E residue 1005 THR Chi-restraints excluded: chain E residue 1060 LEU Chi-restraints excluded: chain E residue 1091 VAL Chi-restraints excluded: chain E residue 1194 LEU Chi-restraints excluded: chain E residue 1281 CYS Chi-restraints excluded: chain E residue 1378 GLU Chi-restraints excluded: chain F residue 995 TRP Chi-restraints excluded: chain F residue 1061 PHE Chi-restraints excluded: chain F residue 1189 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 224 random chunks: chunk 165 optimal weight: 9.9990 chunk 199 optimal weight: 30.0000 chunk 212 optimal weight: 7.9990 chunk 170 optimal weight: 0.9980 chunk 11 optimal weight: 3.9990 chunk 60 optimal weight: 0.5980 chunk 217 optimal weight: 6.9990 chunk 156 optimal weight: 3.9990 chunk 49 optimal weight: 2.9990 chunk 82 optimal weight: 1.9990 chunk 161 optimal weight: 10.0000 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 12 ASN A 115 ASN C 12 ASN ** C 275 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 111 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3908 r_free = 0.3908 target = 0.137153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3291 r_free = 0.3291 target = 0.093911 restraints weight = 33120.223| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.096854 restraints weight = 18746.730| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3371 r_free = 0.3371 target = 0.098824 restraints weight = 12571.574| |-----------------------------------------------------------------------------| r_work (final): 0.3349 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8346 moved from start: 0.2493 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 18536 Z= 0.282 Angle : 0.578 9.832 25101 Z= 0.277 Chirality : 0.043 0.241 2774 Planarity : 0.004 0.050 3205 Dihedral : 6.761 125.172 2551 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 6.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.60 % Favored : 97.40 % Rotamer: Outliers : 2.40 % Allowed : 21.06 % Favored : 76.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.01 (0.18), residues: 2228 helix: 1.43 (0.17), residues: 1065 sheet: 0.00 (0.33), residues: 260 loop : 0.08 (0.21), residues: 903 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP F1116 HIS 0.010 0.001 HIS F1064 PHE 0.010 0.001 PHE D 31 TYR 0.010 0.001 TYR A 53 ARG 0.009 0.000 ARG D 116 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4768.35 seconds wall clock time: 88 minutes 5.73 seconds (5285.73 seconds total)