Starting phenix.real_space_refine on Tue Jan 21 22:10:20 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8uz2_42831/01_2025/8uz2_42831_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8uz2_42831/01_2025/8uz2_42831.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.18 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8uz2_42831/01_2025/8uz2_42831.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8uz2_42831/01_2025/8uz2_42831.map" model { file = "/net/cci-nas-00/data/ceres_data/8uz2_42831/01_2025/8uz2_42831_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8uz2_42831/01_2025/8uz2_42831_neut.cif" } resolution = 3.18 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= 0.002 sd= 0.041 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 10 5.49 5 Mg 2 5.21 5 S 126 5.16 5 C 10976 2.51 5 N 3082 2.21 5 O 3276 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 1 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 17474 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 2452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 316, 2452 Classifications: {'peptide': 316} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 299} Chain: "B" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 584 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 71} Chain: "C" Number of atoms: 3433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 446, 3433 Classifications: {'peptide': 446} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 424} Chain: "D" Number of atoms: 2173 Number of conformers: 1 Conformer: "" Number of residues, atoms: 284, 2173 Classifications: {'peptide': 284} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 267} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 3 Chain: "E" Number of atoms: 2452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 316, 2452 Classifications: {'peptide': 316} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 16, 'TRANS': 299} Chain: "F" Number of atoms: 584 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 584 Classifications: {'peptide': 77} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 71} Chain: "G" Number of atoms: 3433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 446, 3433 Classifications: {'peptide': 446} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 424} Chain: "H" Number of atoms: 2006 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2006 Classifications: {'peptide': 263} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 248} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 3 Chain: "I" Number of atoms: 167 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 167 Classifications: {'peptide': 21} Link IDs: {'PTRANS': 2, 'TRANS': 18} Chain: "B" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'BTN': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'BTN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" 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} Chain: "D" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 52 Unusual residues: {' ZN': 1, 'ACO': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'BTN': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'BTN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" 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} Chain: "H" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 52 Unusual residues: {' ZN': 1, 'ACO': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 6679 SG CYS D 27 93.944 53.701 72.746 1.00103.00 S ATOM 6699 SG CYS D 30 92.802 56.429 70.545 1.00125.69 S ATOM 6830 SG CYS D 46 91.590 52.761 69.812 1.00105.65 S ATOM 6852 SG CYS D 49 95.106 53.826 69.190 1.00111.30 S ATOM 15154 SG CYS H 27 160.541 46.311 53.352 1.00 65.13 S ATOM 15174 SG CYS H 30 162.346 49.018 55.320 1.00 64.18 S ATOM 15305 SG CYS H 46 162.866 45.312 56.276 1.00 81.53 S ATOM 15327 SG CYS H 49 159.705 47.112 57.048 1.00 72.60 S Time building chain proxies: 11.26, per 1000 atoms: 0.64 Number of scatterers: 17474 At special positions: 0 Unit cell: (185.526, 135.976, 127.909, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 126 16.00 P 10 15.00 Mg 2 11.99 O 3276 8.00 N 3082 7.00 C 10976 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=2, symmetry=0 Number of additional bonds: simple=2, symmetry=0 Coordination: Other bonds: Time building additional restraints: 4.93 Conformation dependent library (CDL) restraints added in 2.4 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 301 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 27 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 49 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 46 " pdb="ZN ZN D 301 " - pdb=" SG CYS D 30 " pdb=" ZN H 301 " pdb="ZN ZN H 301 " - pdb=" SG CYS H 30 " pdb="ZN ZN H 301 " - pdb=" SG CYS H 49 " pdb="ZN ZN H 301 " - pdb=" SG CYS H 46 " pdb="ZN ZN H 301 " - pdb=" SG CYS H 27 " Number of angles added : 12 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4108 Finding SS restraints... Secondary structure from input PDB file: 86 helices and 25 sheets defined 43.5% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.27 Creating SS restraints... Processing helix chain 'A' and resid 6 through 8 No H-bonds generated for 'chain 'A' and resid 6 through 8' Processing helix chain 'A' and resid 9 through 27 Processing helix chain 'A' and resid 32 through 55 Processing helix chain 'A' and resid 59 through 68 Processing helix chain 'A' and resid 74 through 83 Processing helix chain 'A' and resid 123 through 130 removed outlier: 3.644A pdb=" N ILE A 128 " --> pdb=" O THR A 124 " (cutoff:3.500A) Processing helix chain 'A' and resid 131 through 134 Processing helix chain 'A' and resid 136 through 153 removed outlier: 3.626A pdb=" N TYR A 140 " --> pdb=" O ALA A 136 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N LYS A 142 " --> pdb=" O GLU A 138 " (cutoff:3.500A) Processing helix chain 'A' and resid 169 through 175 Processing helix chain 'A' and resid 176 through 189 removed outlier: 3.850A pdb=" N SER A 189 " --> pdb=" O LEU A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 208 through 212 Processing helix chain 'A' and resid 229 through 238 Processing helix chain 'A' and resid 243 through 252 removed outlier: 3.608A pdb=" N GLY A 252 " --> pdb=" O ALA A 248 " (cutoff:3.500A) Processing helix chain 'A' and resid 254 through 260 Processing helix chain 'A' and resid 278 through 296 Processing helix chain 'A' and resid 301 through 315 Processing helix chain 'C' and resid 11 through 24 Processing helix chain 'C' and resid 39 through 45 Processing helix chain 'C' and resid 62 through 73 Processing helix chain 'C' and resid 88 through 99 Processing helix chain 'C' and resid 106 through 115 removed outlier: 3.563A pdb=" N ASP C 115 " --> pdb=" O ARG C 111 " (cutoff:3.500A) Processing helix chain 'C' and resid 115 through 127 Processing helix chain 'C' and resid 141 through 153 Processing helix chain 'C' and resid 177 through 194 Processing helix chain 'C' and resid 249 through 267 Processing helix chain 'C' and resid 296 through 305 removed outlier: 4.394A pdb=" N THR C 300 " --> pdb=" O GLU C 296 " (cutoff:3.500A) Processing helix chain 'C' and resid 307 through 317 Processing helix chain 'C' and resid 324 through 328 Processing helix chain 'C' and resid 394 through 409 Processing helix chain 'C' and resid 417 through 427 removed outlier: 3.824A pdb=" N GLN C 421 " --> pdb=" O ASN C 417 " (cutoff:3.500A) Processing helix chain 'C' and resid 427 through 433 Processing helix chain 'C' and resid 438 through 444 Processing helix chain 'D' and resid 36 through 42 Processing helix chain 'D' and resid 56 through 65 Processing helix chain 'D' and resid 90 through 103 Processing helix chain 'D' and resid 129 through 133 Processing helix chain 'D' and resid 135 through 152 Processing helix chain 'D' and resid 166 through 169 Processing helix chain 'D' and resid 170 through 187 removed outlier: 3.643A pdb=" N LEU D 174 " --> pdb=" O ALA D 170 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN D 176 " --> pdb=" O MET D 172 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N MET D 177 " --> pdb=" O SER D 173 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N ALA D 178 " --> pdb=" O LEU D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 203 through 208 removed outlier: 3.593A pdb=" N SER D 207 " --> pdb=" O MET D 203 " (cutoff:3.500A) Processing helix chain 'D' and resid 210 through 214 removed outlier: 4.343A pdb=" N GLY D 214 " --> pdb=" O ALA D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 229 through 238 Processing helix chain 'D' and resid 247 through 255 removed outlier: 3.613A pdb=" N GLU D 253 " --> pdb=" O GLU D 249 " (cutoff:3.500A) Processing helix chain 'D' and resid 265 through 279 Processing helix chain 'E' and resid 9 through 27 Processing helix chain 'E' and resid 32 through 55 Processing helix chain 'E' and resid 59 through 68 Processing helix chain 'E' and resid 74 through 83 Processing helix chain 'E' and resid 123 through 130 removed outlier: 3.619A pdb=" N ILE E 128 " --> pdb=" O THR E 124 " (cutoff:3.500A) Processing helix chain 'E' and resid 131 through 134 Processing helix chain 'E' and resid 136 through 153 removed outlier: 3.583A pdb=" N TYR E 140 " --> pdb=" O ALA E 136 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LYS E 142 " --> pdb=" O GLU E 138 " (cutoff:3.500A) Processing helix chain 'E' and resid 169 through 175 Processing helix chain 'E' and resid 176 through 189 removed outlier: 3.840A pdb=" N SER E 189 " --> pdb=" O LEU E 185 " (cutoff:3.500A) Processing helix chain 'E' and resid 208 through 212 Processing helix chain 'E' and resid 229 through 238 Processing helix chain 'E' and resid 243 through 252 removed outlier: 3.546A pdb=" N GLY E 252 " --> pdb=" O ALA E 248 " (cutoff:3.500A) Processing helix chain 'E' and resid 254 through 260 Processing helix chain 'E' and resid 278 through 299 removed outlier: 4.296A pdb=" N VAL E 299 " --> pdb=" O ALA E 295 " (cutoff:3.500A) Processing helix chain 'E' and resid 301 through 315 Processing helix chain 'G' and resid 11 through 25 Processing helix chain 'G' and resid 39 through 45 Processing helix chain 'G' and resid 55 through 60 Processing helix chain 'G' and resid 62 through 74 Processing helix chain 'G' and resid 88 through 98 removed outlier: 3.758A pdb=" N SER G 98 " --> pdb=" O GLN G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 106 through 115 removed outlier: 3.854A pdb=" N ASP G 115 " --> pdb=" O ARG G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 115 through 127 removed outlier: 3.640A pdb=" N ALA G 121 " --> pdb=" O VAL G 117 " (cutoff:3.500A) Processing helix chain 'G' and resid 141 through 153 Processing helix chain 'G' and resid 174 through 176 No H-bonds generated for 'chain 'G' and resid 174 through 176' Processing helix chain 'G' and resid 177 through 194 removed outlier: 3.578A pdb=" N SER G 194 " --> pdb=" O LYS G 190 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 267 removed outlier: 3.544A pdb=" N ARG G 259 " --> pdb=" O TYR G 255 " (cutoff:3.500A) Processing helix chain 'G' and resid 297 through 305 removed outlier: 3.593A pdb=" N ILE G 303 " --> pdb=" O VAL G 299 " (cutoff:3.500A) Processing helix chain 'G' and resid 307 through 318 Processing helix chain 'G' and resid 324 through 328 Processing helix chain 'G' and resid 394 through 408 removed outlier: 3.533A pdb=" N GLN G 407 " --> pdb=" O LYS G 403 " (cutoff:3.500A) Processing helix chain 'G' and resid 417 through 427 removed outlier: 3.891A pdb=" N GLN G 421 " --> pdb=" O ASN G 417 " (cutoff:3.500A) Processing helix chain 'G' and resid 427 through 433 Processing helix chain 'G' and resid 438 through 445 Processing helix chain 'H' and resid 35 through 42 Processing helix chain 'H' and resid 56 through 65 Processing helix chain 'H' and resid 90 through 103 Processing helix chain 'H' and resid 129 through 133 Processing helix chain 'H' and resid 135 through 152 Processing helix chain 'H' and resid 170 through 191 removed outlier: 4.346A pdb=" N GLN H 176 " --> pdb=" O MET H 172 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N MET H 177 " --> pdb=" O SER H 173 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ALA H 178 " --> pdb=" O LEU H 174 " (cutoff:3.500A) Processing helix chain 'H' and resid 229 through 238 Processing helix chain 'H' and resid 247 through 253 removed outlier: 3.963A pdb=" N GLU H 253 " --> pdb=" O GLU H 249 " (cutoff:3.500A) Processing helix chain 'H' and resid 262 through 278 removed outlier: 4.301A pdb=" N ARG H 267 " --> pdb=" O ARG H 263 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N LEU H 268 " --> pdb=" O PRO H 264 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 84 through 88 removed outlier: 5.768A pdb=" N GLU A 85 " --> pdb=" O ARG A 107 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ARG A 107 " --> pdb=" O GLU A 85 " (cutoff:3.500A) removed outlier: 8.415A pdb=" N ILE A 158 " --> pdb=" O PRO A 112 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N MET A 114 " --> pdb=" O ILE A 158 " (cutoff:3.500A) removed outlier: 7.750A pdb=" N PHE A 160 " --> pdb=" O MET A 114 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N ILE A 116 " --> pdb=" O PHE A 160 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N ILE A 157 " --> pdb=" O VAL A 196 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N THR A 198 " --> pdb=" O ILE A 157 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR A 159 " --> pdb=" O THR A 198 " (cutoff:3.500A) removed outlier: 6.932A pdb=" N VAL A 217 " --> pdb=" O SER A 266 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N ILE A 268 " --> pdb=" O VAL A 217 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N MET A 219 " --> pdb=" O ILE A 268 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 202 through 204 Processing sheet with id=AA3, first strand: chain 'B' and resid 81 through 85 removed outlier: 6.062A pdb=" N SER B 85 " --> pdb=" O PRO B 151 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N VAL B 135 " --> pdb=" O GLN B 107 " (cutoff:3.500A) removed outlier: 5.376A pdb=" N GLN B 107 " --> pdb=" O VAL B 135 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 124 through 128 removed outlier: 6.274A pdb=" N ASN B 125 " --> pdb=" O ILE B 117 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ILE B 117 " --> pdb=" O ASN B 125 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N ILE B 127 " --> pdb=" O LEU B 115 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLY B 89 " --> pdb=" O VAL B 146 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 47 through 52 removed outlier: 3.839A pdb=" N VAL C 31 " --> pdb=" O ILE C 7 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N LYS C 4 " --> pdb=" O ALA C 77 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N HIS C 79 " --> pdb=" O LYS C 4 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N VAL C 6 " --> pdb=" O HIS C 79 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 169 through 172 Processing sheet with id=AA7, first strand: chain 'C' and resid 222 through 229 removed outlier: 4.242A pdb=" N GLN C 213 " --> pdb=" O LEU C 225 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N GLU C 227 " --> pdb=" O GLU C 211 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N GLU C 211 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ASP C 229 " --> pdb=" O HIS C 209 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N HIS C 209 " --> pdb=" O ASP C 229 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 222 through 229 removed outlier: 4.242A pdb=" N GLN C 213 " --> pdb=" O LEU C 225 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N GLU C 227 " --> pdb=" O GLU C 211 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N GLU C 211 " --> pdb=" O GLU C 227 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N ASP C 229 " --> pdb=" O HIS C 209 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N HIS C 209 " --> pdb=" O ASP C 229 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 232 through 234 removed outlier: 7.733A pdb=" N MET C 232 " --> pdb=" O VAL C 239 " (cutoff:3.500A) removed outlier: 14.627A pdb=" N GLN C 237 " --> pdb=" O ASN C 340 " (cutoff:3.500A) removed outlier: 11.188A pdb=" N ASN C 340 " --> pdb=" O GLN C 237 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N VAL C 239 " --> pdb=" O ARG C 338 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 352 through 353 removed outlier: 3.516A pdb=" N GLY C 352 " --> pdb=" O VAL C 377 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 357 through 358 Processing sheet with id=AB3, first strand: chain 'D' and resid 24 through 26 Processing sheet with id=AB4, first strand: chain 'D' and resid 71 through 73 removed outlier: 4.583A pdb=" N VAL D 110 " --> pdb=" O LEU D 73 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL D 120 " --> pdb=" O GLY D 113 " (cutoff:3.500A) removed outlier: 8.719A pdb=" N ILE D 157 " --> pdb=" O PRO D 119 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL D 121 " --> pdb=" O ILE D 157 " (cutoff:3.500A) removed outlier: 8.186A pdb=" N PHE D 159 " --> pdb=" O VAL D 121 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N ALA D 123 " --> pdb=" O PHE D 159 " (cutoff:3.500A) removed outlier: 7.891A pdb=" N ALA D 161 " --> pdb=" O ALA D 123 " (cutoff:3.500A) removed outlier: 5.741A pdb=" N PHE D 125 " --> pdb=" O ALA D 161 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N LEU D 156 " --> pdb=" O ILE D 195 " (cutoff:3.500A) removed outlier: 7.388A pdb=" N VAL D 197 " --> pdb=" O LEU D 156 " (cutoff:3.500A) removed outlier: 6.045A pdb=" N CYS D 158 " --> pdb=" O VAL D 197 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N THR D 199 " --> pdb=" O CYS D 158 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N SER D 160 " --> pdb=" O THR D 199 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU D 216 " --> pdb=" O TYR D 194 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 84 through 88 removed outlier: 5.732A pdb=" N GLU E 85 " --> pdb=" O ARG E 107 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ARG E 107 " --> pdb=" O GLU E 85 " (cutoff:3.500A) removed outlier: 8.453A pdb=" N ILE E 158 " --> pdb=" O PRO E 112 " (cutoff:3.500A) removed outlier: 6.230A pdb=" N MET E 114 " --> pdb=" O ILE E 158 " (cutoff:3.500A) removed outlier: 7.784A pdb=" N PHE E 160 " --> pdb=" O MET E 114 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N ILE E 116 " --> pdb=" O PHE E 160 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ILE E 157 " --> pdb=" O VAL E 196 " (cutoff:3.500A) removed outlier: 7.993A pdb=" N THR E 198 " --> pdb=" O ILE E 157 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N THR E 159 " --> pdb=" O THR E 198 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N VAL E 195 " --> pdb=" O LYS E 216 " (cutoff:3.500A) removed outlier: 8.096A pdb=" N ASN E 218 " --> pdb=" O VAL E 195 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N CYS E 197 " --> pdb=" O ASN E 218 " (cutoff:3.500A) removed outlier: 7.946A pdb=" N LEU E 220 " --> pdb=" O CYS E 197 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N VAL E 217 " --> pdb=" O SER E 266 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N ILE E 268 " --> pdb=" O VAL E 217 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N MET E 219 " --> pdb=" O ILE E 268 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 202 through 204 Processing sheet with id=AB7, first strand: chain 'F' and resid 81 through 84 removed outlier: 4.027A pdb=" N VAL F 135 " --> pdb=" O GLN F 107 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N GLN F 107 " --> pdb=" O VAL F 135 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 125 through 128 removed outlier: 3.710A pdb=" N CYS F 116 " --> pdb=" O ILE F 127 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN F 144 " --> pdb=" O PHE F 91 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 47 through 52 removed outlier: 6.610A pdb=" N THR G 28 " --> pdb=" O GLU G 47 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N VAL G 49 " --> pdb=" O THR G 28 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ALA G 30 " --> pdb=" O VAL G 49 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N ILE G 51 " --> pdb=" O ALA G 30 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N HIS G 32 " --> pdb=" O ILE G 51 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N VAL G 31 " --> pdb=" O ILE G 7 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N LYS G 4 " --> pdb=" O ALA G 77 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N HIS G 79 " --> pdb=" O LYS G 4 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N VAL G 6 " --> pdb=" O HIS G 79 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'G' and resid 169 through 172 Processing sheet with id=AC2, first strand: chain 'G' and resid 222 through 227 removed outlier: 4.305A pdb=" N GLN G 213 " --> pdb=" O LEU G 225 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N GLU G 227 " --> pdb=" O GLU G 211 " (cutoff:3.500A) removed outlier: 6.410A pdb=" N GLU G 211 " --> pdb=" O GLU G 227 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N VAL G 214 " --> pdb=" O GLY G 273 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU G 288 " --> pdb=" O GLU G 276 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N LEU G 278 " --> pdb=" O PHE G 286 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N PHE G 286 " --> pdb=" O LEU G 278 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N GLU G 280 " --> pdb=" O PHE G 284 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N PHE G 284 " --> pdb=" O GLU G 280 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 229 through 234 removed outlier: 6.878A pdb=" N CYS G 230 " --> pdb=" O GLU G 241 " (cutoff:3.500A) removed outlier: 6.494A pdb=" N GLU G 241 " --> pdb=" O CYS G 230 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N MET G 232 " --> pdb=" O VAL G 239 " (cutoff:3.500A) removed outlier: 14.645A pdb=" N GLN G 237 " --> pdb=" O ASN G 340 " (cutoff:3.500A) removed outlier: 10.651A pdb=" N ASN G 340 " --> pdb=" O GLN G 237 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N VAL G 239 " --> pdb=" O ARG G 338 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 352 through 353 removed outlier: 3.515A pdb=" N GLY G 352 " --> pdb=" O VAL G 377 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'G' and resid 357 through 358 Processing sheet with id=AC6, first strand: chain 'H' and resid 71 through 73 removed outlier: 4.418A pdb=" N VAL H 110 " --> pdb=" O LEU H 73 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N SER H 162 " --> pdb=" O THR H 199 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 218 through 219 828 hydrogen bonds defined for protein. 2352 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: 5.86 Time building geometry restraints manager: 5.55 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 3242 1.32 - 1.45: 4104 1.45 - 1.57: 10197 1.57 - 1.70: 14 1.70 - 1.82: 218 Bond restraints: 17775 Sorted by residual: bond pdb=" N ASP F 130 " pdb=" CA ASP F 130 " ideal model delta sigma weight residual 1.456 1.491 -0.034 1.28e-02 6.10e+03 7.24e+00 bond pdb=" N GLY F 80 " pdb=" CA GLY F 80 " ideal model delta sigma weight residual 1.451 1.491 -0.040 1.60e-02 3.91e+03 6.35e+00 bond pdb=" N GLY B 80 " pdb=" CA GLY B 80 " ideal model delta sigma weight residual 1.451 1.491 -0.040 1.60e-02 3.91e+03 6.17e+00 bond pdb=" N LYS F 131 " pdb=" CA LYS F 131 " ideal model delta sigma weight residual 1.456 1.486 -0.029 1.21e-02 6.83e+03 5.83e+00 bond pdb=" N SER F 132 " pdb=" CA SER F 132 " ideal model delta sigma weight residual 1.456 1.485 -0.029 1.22e-02 6.72e+03 5.65e+00 ... (remaining 17770 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.87: 23673 1.87 - 3.74: 259 3.74 - 5.62: 45 5.62 - 7.49: 10 7.49 - 9.36: 6 Bond angle restraints: 23993 Sorted by residual: angle pdb=" CA GLY F 133 " pdb=" C GLY F 133 " pdb=" O GLY F 133 " ideal model delta sigma weight residual 121.75 118.25 3.50 1.02e+00 9.61e-01 1.18e+01 angle pdb=" C2' ADP G 501 " pdb=" C3' ADP G 501 " pdb=" C4' ADP G 501 " ideal model delta sigma weight residual 111.00 101.64 9.36 3.00e+00 1.11e-01 9.74e+00 angle pdb=" C2' ADP C 501 " pdb=" C3' ADP C 501 " pdb=" C4' ADP C 501 " ideal model delta sigma weight residual 111.00 101.69 9.31 3.00e+00 1.11e-01 9.62e+00 angle pdb=" N ASP F 130 " pdb=" CA ASP F 130 " pdb=" C ASP F 130 " ideal model delta sigma weight residual 113.88 110.17 3.71 1.23e+00 6.61e-01 9.10e+00 angle pdb=" CA ASP F 130 " pdb=" CB ASP F 130 " pdb=" CG ASP F 130 " ideal model delta sigma weight residual 112.60 115.51 -2.91 1.00e+00 1.00e+00 8.49e+00 ... (remaining 23988 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 28.71: 10682 28.71 - 57.42: 279 57.42 - 86.13: 35 86.13 - 114.84: 1 114.84 - 143.55: 4 Dihedral angle restraints: 11001 sinusoidal: 4596 harmonic: 6405 Sorted by residual: dihedral pdb=" O1B ADP G 501 " pdb=" O3A ADP G 501 " pdb=" PB ADP G 501 " pdb=" PA ADP G 501 " ideal model delta sinusoidal sigma weight residual 300.00 156.45 143.55 1 2.00e+01 2.50e-03 4.33e+01 dihedral pdb=" O1B ADP C 501 " pdb=" O3A ADP C 501 " pdb=" PB ADP C 501 " pdb=" PA ADP C 501 " ideal model delta sinusoidal sigma weight residual 300.00 156.51 143.49 1 2.00e+01 2.50e-03 4.33e+01 dihedral pdb=" C5' ADP G 501 " pdb=" O5' ADP G 501 " pdb=" PA ADP G 501 " pdb=" O2A ADP G 501 " ideal model delta sinusoidal sigma weight residual -60.00 57.84 -117.84 1 2.00e+01 2.50e-03 3.52e+01 ... (remaining 10998 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.053: 2239 0.053 - 0.106: 295 0.106 - 0.159: 123 0.159 - 0.211: 1 0.211 - 0.264: 2 Chirality restraints: 2660 Sorted by residual: chirality pdb=" CAP ACO D 302 " pdb=" C9P ACO D 302 " pdb=" CBP ACO D 302 " pdb=" OAP ACO D 302 " both_signs ideal model delta sigma weight residual False -2.31 -2.05 -0.26 2.00e-01 2.50e+01 1.75e+00 chirality pdb=" CAP ACO H 302 " pdb=" C9P ACO H 302 " pdb=" CBP ACO H 302 " pdb=" OAP ACO H 302 " both_signs ideal model delta sigma weight residual False -2.31 -2.06 -0.25 2.00e-01 2.50e+01 1.57e+00 chirality pdb=" C2' ADP C 501 " pdb=" C1' ADP C 501 " pdb=" C3' ADP C 501 " pdb=" O2' ADP C 501 " both_signs ideal model delta sigma weight residual False -2.51 -2.67 0.16 2.00e-01 2.50e+01 6.48e-01 ... (remaining 2657 not shown) Planarity restraints: 3125 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA MET H 266 " 0.011 2.00e-02 2.50e+03 2.22e-02 4.93e+00 pdb=" C MET H 266 " -0.038 2.00e-02 2.50e+03 pdb=" O MET H 266 " 0.014 2.00e-02 2.50e+03 pdb=" N ARG H 267 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA H 178 " -0.009 2.00e-02 2.50e+03 1.87e-02 3.49e+00 pdb=" C ALA H 178 " 0.032 2.00e-02 2.50e+03 pdb=" O ALA H 178 " -0.012 2.00e-02 2.50e+03 pdb=" N LYS H 179 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' ADP G 501 " -0.024 2.00e-02 2.50e+03 1.12e-02 3.47e+00 pdb=" C2 ADP G 501 " 0.006 2.00e-02 2.50e+03 pdb=" C4 ADP G 501 " -0.002 2.00e-02 2.50e+03 pdb=" C5 ADP G 501 " 0.006 2.00e-02 2.50e+03 pdb=" C6 ADP G 501 " 0.000 2.00e-02 2.50e+03 pdb=" C8 ADP G 501 " 0.000 2.00e-02 2.50e+03 pdb=" N1 ADP G 501 " -0.003 2.00e-02 2.50e+03 pdb=" N3 ADP G 501 " 0.008 2.00e-02 2.50e+03 pdb=" N6 ADP G 501 " -0.018 2.00e-02 2.50e+03 pdb=" N7 ADP G 501 " 0.014 2.00e-02 2.50e+03 pdb=" N9 ADP G 501 " 0.013 2.00e-02 2.50e+03 ... (remaining 3122 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 167 2.58 - 3.16: 14616 3.16 - 3.74: 26595 3.74 - 4.32: 38150 4.32 - 4.90: 65688 Nonbonded interactions: 145216 Sorted by model distance: nonbonded pdb=" O2A ADP C 501 " pdb="MG MG C 502 " model vdw 1.999 2.170 nonbonded pdb=" OE2 GLU C 288 " pdb="MG MG C 502 " model vdw 2.060 2.170 nonbonded pdb=" OH TYR A 140 " pdb=" O GLY A 207 " model vdw 2.197 3.040 nonbonded pdb=" O2A ADP G 501 " pdb="MG MG G 502 " model vdw 2.200 2.170 nonbonded pdb=" OG SER G 369 " pdb=" O ILE G 385 " model vdw 2.202 3.040 ... (remaining 145211 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' selection = chain 'E' } ncs_group { reference = chain 'B' selection = chain 'F' } ncs_group { reference = chain 'C' selection = chain 'G' } ncs_group { reference = (chain 'D' and (resid 23 through 285 or resid 301 through 302)) selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.29 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.540 Check model and map are aligned: 0.100 Set scattering table: 0.140 Process input model: 44.290 Find NCS groups from input model: 0.580 Set up NCS constraints: 0.090 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.060 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 52.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7702 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 0.045 17775 Z= 0.250 Angle : 0.555 9.361 23993 Z= 0.285 Chirality : 0.044 0.264 2660 Planarity : 0.004 0.036 3125 Dihedral : 13.156 143.545 6893 Min Nonbonded Distance : 1.999 Molprobity Statistics. All-atom Clashscore : 3.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.44 % Favored : 95.56 % Rotamer: Outliers : 0.00 % Allowed : 0.49 % Favored : 99.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.06 (0.18), residues: 2228 helix: 0.98 (0.18), residues: 901 sheet: 0.04 (0.29), residues: 320 loop : -0.78 (0.20), residues: 1007 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 61 HIS 0.005 0.001 HIS E 118 PHE 0.011 0.001 PHE D 250 TYR 0.013 0.001 TYR H 35 ARG 0.007 0.001 ARG E 309 *********************** 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 415 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 415 time to evaluate : 2.013 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.8019 (ptmt) cc_final: 0.7776 (mmtt) REVERT: A 122 ARG cc_start: 0.8072 (tpp-160) cc_final: 0.7770 (tpp-160) REVERT: A 154 LYS cc_start: 0.8395 (mptt) cc_final: 0.8145 (mmtp) REVERT: A 236 ILE cc_start: 0.8422 (mp) cc_final: 0.8012 (mp) REVERT: A 314 MET cc_start: 0.8241 (mmt) cc_final: 0.7993 (mmt) REVERT: B 85 SER cc_start: 0.8316 (t) cc_final: 0.8027 (t) REVERT: B 123 MET cc_start: 0.8007 (mtm) cc_final: 0.7732 (mtm) REVERT: B 149 ASP cc_start: 0.8222 (t0) cc_final: 0.7452 (t0) REVERT: C 58 LYS cc_start: 0.8456 (mttp) cc_final: 0.8116 (mmmt) REVERT: C 123 MET cc_start: 0.6026 (mmp) cc_final: 0.5417 (mmp) REVERT: C 154 TYR cc_start: 0.6103 (m-80) cc_final: 0.5664 (m-80) REVERT: C 296 GLU cc_start: 0.8813 (pm20) cc_final: 0.8562 (pm20) REVERT: C 312 GLN cc_start: 0.8127 (mt0) cc_final: 0.7854 (mt0) REVERT: C 324 LYS cc_start: 0.7865 (mmtt) cc_final: 0.7114 (mmmt) REVERT: C 407 GLN cc_start: 0.8538 (tt0) cc_final: 0.8235 (tt0) REVERT: D 118 MET cc_start: 0.7957 (ttp) cc_final: 0.7602 (mtm) REVERT: D 238 ARG cc_start: 0.8024 (ptp-110) cc_final: 0.7055 (mtt-85) REVERT: E 154 LYS cc_start: 0.8781 (mptt) cc_final: 0.8149 (mmmt) REVERT: E 183 ARG cc_start: 0.8354 (ttm170) cc_final: 0.8134 (ttm170) REVERT: F 90 THR cc_start: 0.8087 (p) cc_final: 0.7815 (p) REVERT: F 93 ARG cc_start: 0.6764 (tpp80) cc_final: 0.6407 (tpp-160) REVERT: F 123 MET cc_start: 0.7365 (mtp) cc_final: 0.7134 (mtt) REVERT: G 203 TYR cc_start: 0.8100 (t80) cc_final: 0.7658 (t80) REVERT: G 204 LEU cc_start: 0.7382 (mt) cc_final: 0.6939 (mp) REVERT: G 206 ASN cc_start: 0.7937 (t0) cc_final: 0.7710 (m-40) REVERT: G 258 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6682 (tm-30) REVERT: G 324 LYS cc_start: 0.8394 (mmtt) cc_final: 0.7607 (mtmm) REVERT: G 331 ARG cc_start: 0.8134 (ttt180) cc_final: 0.7836 (ttt90) REVERT: H 26 LYS cc_start: 0.7357 (mptt) cc_final: 0.6072 (ttpp) REVERT: H 41 ARG cc_start: 0.7644 (ptm-80) cc_final: 0.7436 (ptp-170) REVERT: H 44 GLU cc_start: 0.8456 (mp0) cc_final: 0.8139 (mm-30) REVERT: H 76 GLU cc_start: 0.7721 (mp0) cc_final: 0.7309 (pm20) REVERT: H 175 MET cc_start: 0.8252 (mmt) cc_final: 0.8034 (mmt) outliers start: 0 outliers final: 0 residues processed: 415 average time/residue: 0.3962 time to fit residues: 229.6448 Evaluate side-chains 287 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 287 time to evaluate : 1.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 185 optimal weight: 0.7980 chunk 166 optimal weight: 10.0000 chunk 92 optimal weight: 0.6980 chunk 56 optimal weight: 1.9990 chunk 112 optimal weight: 3.9990 chunk 89 optimal weight: 5.9990 chunk 172 optimal weight: 1.9990 chunk 66 optimal weight: 3.9990 chunk 104 optimal weight: 1.9990 chunk 128 optimal weight: 0.9990 chunk 199 optimal weight: 0.7980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 276 HIS ** B 125 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 219 GLN C 237 GLN C 290 ASN C 294 GLN E 65 GLN E 221 GLN F 126 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3808 r_free = 0.3808 target = 0.160750 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3329 r_free = 0.3329 target = 0.117770 restraints weight = 20109.835| |-----------------------------------------------------------------------------| r_work (start): 0.3263 rms_B_bonded: 2.00 r_work: 0.3081 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work: 0.2939 rms_B_bonded: 4.03 restraints_weight: 0.2500 r_work (final): 0.2939 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2930 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2930 r_free = 0.2930 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.29 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2930 r_free = 0.2930 target_work(ls_wunit_k1) = 0.090 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2930 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8007 moved from start: 0.1582 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 17775 Z= 0.309 Angle : 0.595 9.067 23993 Z= 0.306 Chirality : 0.047 0.241 2660 Planarity : 0.005 0.055 3125 Dihedral : 8.869 118.148 2617 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 5.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 1.15 % Allowed : 6.59 % Favored : 92.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.39 (0.18), residues: 2228 helix: 1.37 (0.18), residues: 919 sheet: 0.31 (0.29), residues: 308 loop : -0.78 (0.20), residues: 1001 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP E 238 HIS 0.010 0.002 HIS E 69 PHE 0.029 0.002 PHE G 347 TYR 0.019 0.002 TYR C 203 ARG 0.007 0.001 ARG G 234 *********************** 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 304 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 283 time to evaluate : 1.887 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7970 (ptmt) cc_final: 0.7629 (mmtt) REVERT: A 154 LYS cc_start: 0.8426 (mptt) cc_final: 0.8182 (mmtt) REVERT: A 228 ILE cc_start: 0.8416 (tp) cc_final: 0.8198 (tt) REVERT: A 236 ILE cc_start: 0.8473 (OUTLIER) cc_final: 0.8034 (mp) REVERT: A 314 MET cc_start: 0.8332 (mmt) cc_final: 0.8117 (mmt) REVERT: B 104 GLU cc_start: 0.7765 (mt-10) cc_final: 0.7467 (tm-30) REVERT: B 149 ASP cc_start: 0.8295 (t0) cc_final: 0.7561 (t0) REVERT: C 58 LYS cc_start: 0.8454 (mttp) cc_final: 0.8179 (mmmt) REVERT: C 97 ARG cc_start: 0.8766 (mmm160) cc_final: 0.8478 (mmm160) REVERT: C 123 MET cc_start: 0.5409 (mmp) cc_final: 0.5156 (mmp) REVERT: C 255 TYR cc_start: 0.6721 (t80) cc_final: 0.6473 (t80) REVERT: C 324 LYS cc_start: 0.7993 (mmtt) cc_final: 0.7258 (mmmt) REVERT: D 40 GLU cc_start: 0.8427 (tm-30) cc_final: 0.7761 (mt-10) REVERT: D 118 MET cc_start: 0.8183 (ttp) cc_final: 0.7858 (mtm) REVERT: E 126 GLU cc_start: 0.7833 (mm-30) cc_final: 0.7207 (tt0) REVERT: E 154 LYS cc_start: 0.8696 (mptt) cc_final: 0.8173 (mmmt) REVERT: E 183 ARG cc_start: 0.8612 (ttm170) cc_final: 0.8401 (ttm110) REVERT: E 219 MET cc_start: 0.8530 (ttm) cc_final: 0.8180 (ttp) REVERT: F 90 THR cc_start: 0.8139 (p) cc_final: 0.7813 (p) REVERT: F 93 ARG cc_start: 0.6764 (tpp80) cc_final: 0.6416 (mmt180) REVERT: F 123 MET cc_start: 0.7286 (mtp) cc_final: 0.7054 (mtt) REVERT: G 96 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7757 (mm-30) REVERT: G 203 TYR cc_start: 0.8090 (t80) cc_final: 0.7600 (t80) REVERT: G 204 LEU cc_start: 0.7698 (mt) cc_final: 0.7193 (mp) REVERT: G 206 ASN cc_start: 0.8229 (t0) cc_final: 0.7902 (m-40) REVERT: G 234 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7815 (ttp-170) REVERT: G 258 GLU cc_start: 0.7302 (mt-10) cc_final: 0.6846 (tm-30) REVERT: G 324 LYS cc_start: 0.8432 (mmtt) cc_final: 0.7934 (mtpt) REVERT: G 331 ARG cc_start: 0.8336 (ttt180) cc_final: 0.8020 (ttt-90) REVERT: H 26 LYS cc_start: 0.7571 (mptt) cc_final: 0.6269 (ttpp) REVERT: H 44 GLU cc_start: 0.8503 (mp0) cc_final: 0.8266 (mm-30) REVERT: H 76 GLU cc_start: 0.8041 (mp0) cc_final: 0.7395 (pm20) outliers start: 21 outliers final: 13 residues processed: 295 average time/residue: 0.3573 time to fit residues: 151.5311 Evaluate side-chains 276 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 262 time to evaluate : 2.084 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 266 SER Chi-restraints excluded: chain B residue 114 THR Chi-restraints excluded: chain C residue 135 ASP Chi-restraints excluded: chain C residue 264 CYS Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain E residue 266 SER Chi-restraints excluded: chain H residue 114 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 5 optimal weight: 2.9990 chunk 150 optimal weight: 0.9980 chunk 191 optimal weight: 0.8980 chunk 52 optimal weight: 0.0040 chunk 113 optimal weight: 5.9990 chunk 218 optimal weight: 0.0020 chunk 152 optimal weight: 0.7980 chunk 147 optimal weight: 0.7980 chunk 118 optimal weight: 1.9990 chunk 171 optimal weight: 0.9990 chunk 107 optimal weight: 1.9990 overall best weight: 0.5000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN C 438 HIS E 65 GLN E 118 HIS G 233 GLN H 42 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3856 r_free = 0.3856 target = 0.164983 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.122832 restraints weight = 19995.554| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 1.97 r_work: 0.3127 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.2983 rms_B_bonded: 4.09 restraints_weight: 0.2500 r_work (final): 0.2983 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2988 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2988 r_free = 0.2988 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2988 r_free = 0.2988 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2988 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8017 moved from start: 0.1870 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 17775 Z= 0.188 Angle : 0.533 8.308 23993 Z= 0.272 Chirality : 0.045 0.231 2660 Planarity : 0.004 0.047 3125 Dihedral : 8.522 114.871 2617 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Rotamer: Outliers : 1.21 % Allowed : 8.24 % Favored : 90.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 1.57 (0.18), residues: 925 sheet: 0.16 (0.30), residues: 306 loop : -0.69 (0.20), residues: 997 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP H 24 HIS 0.006 0.001 HIS E 69 PHE 0.025 0.001 PHE G 347 TYR 0.020 0.001 TYR C 439 ARG 0.004 0.000 ARG G 170 *********************** 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 298 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 276 time to evaluate : 1.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7884 (ptmt) cc_final: 0.7616 (mmtt) REVERT: A 134 MET cc_start: 0.8924 (mtp) cc_final: 0.8706 (mtm) REVERT: A 154 LYS cc_start: 0.8415 (mptt) cc_final: 0.8183 (mmtt) REVERT: A 236 ILE cc_start: 0.8413 (OUTLIER) cc_final: 0.8147 (mt) REVERT: A 314 MET cc_start: 0.8298 (mmt) cc_final: 0.8043 (mmt) REVERT: B 149 ASP cc_start: 0.8202 (t0) cc_final: 0.7422 (t0) REVERT: C 58 LYS cc_start: 0.8477 (mttp) cc_final: 0.8216 (mmmt) REVERT: C 123 MET cc_start: 0.5356 (mmp) cc_final: 0.5145 (mmp) REVERT: C 142 MET cc_start: 0.5137 (tpt) cc_final: 0.4751 (mmm) REVERT: C 200 MET cc_start: 0.7369 (ppp) cc_final: 0.6646 (ppp) REVERT: C 255 TYR cc_start: 0.6663 (t80) cc_final: 0.6445 (t80) REVERT: C 324 LYS cc_start: 0.8021 (mmtt) cc_final: 0.7302 (mmmt) REVERT: D 34 LEU cc_start: 0.9272 (mt) cc_final: 0.8914 (mt) REVERT: D 40 GLU cc_start: 0.8403 (tm-30) cc_final: 0.7700 (mt-10) REVERT: D 44 GLU cc_start: 0.8240 (mp0) cc_final: 0.7887 (mm-30) REVERT: D 118 MET cc_start: 0.8178 (ttp) cc_final: 0.7892 (mtm) REVERT: D 187 MET cc_start: 0.8925 (OUTLIER) cc_final: 0.8664 (ttp) REVERT: E 154 LYS cc_start: 0.8653 (mptt) cc_final: 0.8180 (mmmt) REVERT: E 183 ARG cc_start: 0.8597 (ttm170) cc_final: 0.8362 (ttm110) REVERT: F 90 THR cc_start: 0.8117 (p) cc_final: 0.7786 (p) REVERT: F 93 ARG cc_start: 0.6737 (tpp80) cc_final: 0.6478 (mmt180) REVERT: G 96 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7805 (mm-30) REVERT: G 197 MET cc_start: 0.5639 (ttp) cc_final: 0.4984 (tpp) REVERT: G 203 TYR cc_start: 0.8108 (t80) cc_final: 0.7621 (t80) REVERT: G 204 LEU cc_start: 0.7783 (mt) cc_final: 0.7295 (mp) REVERT: G 206 ASN cc_start: 0.8226 (t0) cc_final: 0.7911 (m-40) REVERT: G 234 ARG cc_start: 0.8203 (ttp80) cc_final: 0.7956 (ttp-170) REVERT: G 324 LYS cc_start: 0.8354 (mmtt) cc_final: 0.7855 (mtpt) REVERT: G 331 ARG cc_start: 0.8309 (ttt180) cc_final: 0.7999 (ttt-90) REVERT: H 26 LYS cc_start: 0.7610 (mptt) cc_final: 0.6351 (ttpp) REVERT: H 41 ARG cc_start: 0.7543 (ptp-170) cc_final: 0.7286 (ptp-170) REVERT: H 76 GLU cc_start: 0.8089 (mp0) cc_final: 0.7381 (pm20) REVERT: H 175 MET cc_start: 0.8544 (mmt) cc_final: 0.8210 (mmt) outliers start: 22 outliers final: 11 residues processed: 286 average time/residue: 0.3592 time to fit residues: 147.9524 Evaluate side-chains 269 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 256 time to evaluate : 2.108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 187 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 265 VAL Chi-restraints excluded: chain H residue 114 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 7 optimal weight: 0.6980 chunk 206 optimal weight: 3.9990 chunk 110 optimal weight: 3.9990 chunk 69 optimal weight: 0.2980 chunk 32 optimal weight: 5.9990 chunk 48 optimal weight: 2.9990 chunk 167 optimal weight: 7.9990 chunk 216 optimal weight: 0.7980 chunk 52 optimal weight: 8.9990 chunk 61 optimal weight: 2.9990 chunk 36 optimal weight: 8.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN C 290 ASN C 294 GLN C 438 HIS E 65 GLN ** G 41 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 153 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3919 r_free = 0.3919 target = 0.165172 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3434 r_free = 0.3434 target = 0.120529 restraints weight = 20572.038| |-----------------------------------------------------------------------------| r_work (start): 0.3350 rms_B_bonded: 2.29 r_work: 0.3165 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3020 rms_B_bonded: 4.42 restraints_weight: 0.2500 r_work (final): 0.3020 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3002 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3002 r_free = 0.3002 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3002 r_free = 0.3002 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.3002 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7975 moved from start: 0.2033 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 17775 Z= 0.406 Angle : 0.615 8.398 23993 Z= 0.313 Chirality : 0.048 0.232 2660 Planarity : 0.005 0.052 3125 Dihedral : 8.470 118.440 2617 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 6.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 2.31 % Allowed : 8.68 % Favored : 89.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.13 (0.18), residues: 2228 helix: 1.11 (0.17), residues: 941 sheet: -0.03 (0.29), residues: 316 loop : -0.84 (0.20), residues: 971 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP H 24 HIS 0.007 0.001 HIS E 69 PHE 0.022 0.002 PHE G 347 TYR 0.021 0.002 TYR C 203 ARG 0.006 0.001 ARG E 122 *********************** 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 304 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 262 time to evaluate : 1.694 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7967 (ptmt) cc_final: 0.7676 (mmtt) REVERT: A 154 LYS cc_start: 0.8362 (mptt) cc_final: 0.8118 (mmtt) REVERT: A 236 ILE cc_start: 0.8424 (OUTLIER) cc_final: 0.8150 (mt) REVERT: A 243 LYS cc_start: 0.6875 (mttp) cc_final: 0.6669 (mmtp) REVERT: B 149 ASP cc_start: 0.8177 (t0) cc_final: 0.7447 (t0) REVERT: C 58 LYS cc_start: 0.8447 (mttp) cc_final: 0.8133 (mmmt) REVERT: C 123 MET cc_start: 0.5746 (mmp) cc_final: 0.5256 (mmp) REVERT: C 200 MET cc_start: 0.7561 (ppp) cc_final: 0.6822 (ppp) REVERT: C 255 TYR cc_start: 0.6643 (t80) cc_final: 0.6305 (t80) REVERT: C 324 LYS cc_start: 0.7834 (mmtt) cc_final: 0.7149 (mmmt) REVERT: D 34 LEU cc_start: 0.9226 (mt) cc_final: 0.8904 (mt) REVERT: D 40 GLU cc_start: 0.8395 (tm-30) cc_final: 0.7748 (mt-10) REVERT: D 44 GLU cc_start: 0.8211 (mp0) cc_final: 0.7843 (mm-30) REVERT: D 118 MET cc_start: 0.8220 (ttp) cc_final: 0.7772 (mtm) REVERT: E 126 GLU cc_start: 0.7905 (mm-30) cc_final: 0.7098 (tt0) REVERT: E 151 GLU cc_start: 0.8796 (tm-30) cc_final: 0.8591 (tm-30) REVERT: E 154 LYS cc_start: 0.8802 (mptt) cc_final: 0.8253 (mmpt) REVERT: E 183 ARG cc_start: 0.8628 (ttm170) cc_final: 0.8404 (ttm110) REVERT: F 90 THR cc_start: 0.7837 (p) cc_final: 0.7469 (p) REVERT: G 96 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7756 (mm-30) REVERT: G 123 MET cc_start: 0.7482 (mmp) cc_final: 0.7231 (mmp) REVERT: G 203 TYR cc_start: 0.8042 (t80) cc_final: 0.7581 (t80) REVERT: G 204 LEU cc_start: 0.7693 (mt) cc_final: 0.7129 (mp) REVERT: G 206 ASN cc_start: 0.8224 (t0) cc_final: 0.7866 (m-40) REVERT: G 234 ARG cc_start: 0.8242 (ttp80) cc_final: 0.7973 (ttp-170) REVERT: G 324 LYS cc_start: 0.8310 (mmtt) cc_final: 0.7780 (mtpt) REVERT: G 331 ARG cc_start: 0.8360 (ttt180) cc_final: 0.7992 (ttt-90) REVERT: H 26 LYS cc_start: 0.7517 (mptt) cc_final: 0.6134 (ttpp) REVERT: H 73 LEU cc_start: 0.8087 (mt) cc_final: 0.7844 (mp) REVERT: H 76 GLU cc_start: 0.8197 (mp0) cc_final: 0.7418 (pm20) outliers start: 42 outliers final: 27 residues processed: 286 average time/residue: 0.3523 time to fit residues: 145.1620 Evaluate side-chains 286 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 258 time to evaluate : 2.060 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 266 SER Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain C residue 393 GLU Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 192 LEU Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain E residue 266 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 109 VAL Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 265 VAL Chi-restraints excluded: chain G residue 437 ILE Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 192 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 131 optimal weight: 0.9990 chunk 156 optimal weight: 0.2980 chunk 72 optimal weight: 0.8980 chunk 83 optimal weight: 0.2980 chunk 60 optimal weight: 0.9990 chunk 59 optimal weight: 0.6980 chunk 198 optimal weight: 2.9990 chunk 102 optimal weight: 0.6980 chunk 43 optimal weight: 2.9990 chunk 13 optimal weight: 1.9990 chunk 122 optimal weight: 0.3980 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN C 438 HIS E 307 ASN F 126 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3887 r_free = 0.3887 target = 0.167361 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.126187 restraints weight = 19920.977| |-----------------------------------------------------------------------------| r_work (start): 0.3324 rms_B_bonded: 2.08 r_work: 0.3129 rms_B_bonded: 2.68 restraints_weight: 0.5000 r_work: 0.2986 rms_B_bonded: 4.24 restraints_weight: 0.2500 r_work (final): 0.2986 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2950 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2950 r_free = 0.2950 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2950 r_free = 0.2950 target_work(ls_wunit_k1) = 0.091 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2950 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.2184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 17775 Z= 0.188 Angle : 0.536 8.775 23993 Z= 0.271 Chirality : 0.044 0.232 2660 Planarity : 0.004 0.050 3125 Dihedral : 8.216 126.561 2617 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 6.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.50 % Favored : 96.50 % Rotamer: Outliers : 1.54 % Allowed : 10.11 % Favored : 88.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.40 (0.18), residues: 2228 helix: 1.41 (0.18), residues: 933 sheet: 0.04 (0.29), residues: 304 loop : -0.75 (0.20), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 61 HIS 0.005 0.001 HIS E 69 PHE 0.024 0.001 PHE G 347 TYR 0.019 0.001 TYR C 154 ARG 0.003 0.000 ARG G 235 *********************** 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 299 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 271 time to evaluate : 1.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7846 (ptmt) cc_final: 0.7630 (mmtt) REVERT: A 236 ILE cc_start: 0.8429 (OUTLIER) cc_final: 0.8138 (mt) REVERT: B 149 ASP cc_start: 0.8151 (t0) cc_final: 0.7424 (t0) REVERT: C 123 MET cc_start: 0.5714 (mmp) cc_final: 0.5288 (mmp) REVERT: C 142 MET cc_start: 0.4883 (tpt) cc_final: 0.4525 (mmm) REVERT: C 200 MET cc_start: 0.7423 (ppp) cc_final: 0.6799 (ppp) REVERT: C 324 LYS cc_start: 0.8143 (mmtt) cc_final: 0.7436 (mmmt) REVERT: D 34 LEU cc_start: 0.9345 (mt) cc_final: 0.9020 (mt) REVERT: D 40 GLU cc_start: 0.8458 (tm-30) cc_final: 0.7802 (mt-10) REVERT: D 44 GLU cc_start: 0.8287 (mp0) cc_final: 0.7911 (mm-30) REVERT: D 118 MET cc_start: 0.8132 (ttp) cc_final: 0.7923 (mtm) REVERT: E 154 LYS cc_start: 0.8855 (mptt) cc_final: 0.8386 (mmpt) REVERT: E 183 ARG cc_start: 0.8648 (ttm170) cc_final: 0.8422 (ttm110) REVERT: F 90 THR cc_start: 0.7933 (p) cc_final: 0.7577 (p) REVERT: G 96 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7792 (mm-30) REVERT: G 203 TYR cc_start: 0.8134 (t80) cc_final: 0.7660 (t80) REVERT: G 204 LEU cc_start: 0.7980 (mt) cc_final: 0.7490 (mp) REVERT: G 206 ASN cc_start: 0.8147 (t0) cc_final: 0.7848 (m-40) REVERT: G 324 LYS cc_start: 0.8476 (mmtt) cc_final: 0.8005 (mtpt) REVERT: G 331 ARG cc_start: 0.8351 (ttt180) cc_final: 0.8064 (ttt-90) REVERT: G 343 ASP cc_start: 0.7535 (t0) cc_final: 0.7242 (t0) REVERT: H 26 LYS cc_start: 0.7697 (mptt) cc_final: 0.6437 (ttpp) REVERT: H 41 ARG cc_start: 0.8075 (ptm160) cc_final: 0.7737 (ptp-170) REVERT: H 73 LEU cc_start: 0.8406 (mt) cc_final: 0.8174 (mp) REVERT: H 76 GLU cc_start: 0.8238 (mp0) cc_final: 0.7565 (pm20) outliers start: 28 outliers final: 18 residues processed: 285 average time/residue: 0.3941 time to fit residues: 164.2772 Evaluate side-chains 281 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 262 time to evaluate : 1.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 192 LEU Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 265 VAL Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 151 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 200 optimal weight: 1.9990 chunk 67 optimal weight: 0.0980 chunk 182 optimal weight: 0.9990 chunk 10 optimal weight: 0.0470 chunk 69 optimal weight: 1.9990 chunk 165 optimal weight: 10.0000 chunk 92 optimal weight: 2.9990 chunk 106 optimal weight: 0.9990 chunk 198 optimal weight: 0.3980 chunk 19 optimal weight: 0.8980 chunk 194 optimal weight: 1.9990 overall best weight: 0.4880 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.162150 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3349 r_free = 0.3349 target = 0.119472 restraints weight = 20274.906| |-----------------------------------------------------------------------------| r_work (start): 0.3286 rms_B_bonded: 2.00 r_work: 0.3105 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.2964 rms_B_bonded: 4.05 restraints_weight: 0.2500 r_work (final): 0.2964 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2953 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2953 r_free = 0.2953 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2953 r_free = 0.2953 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2953 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7983 moved from start: 0.2310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 17775 Z= 0.183 Angle : 0.534 11.056 23993 Z= 0.268 Chirality : 0.044 0.233 2660 Planarity : 0.004 0.050 3125 Dihedral : 7.999 131.255 2617 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.68 % Favored : 96.32 % Rotamer: Outliers : 1.81 % Allowed : 10.88 % Favored : 87.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.53 (0.18), residues: 2228 helix: 1.53 (0.18), residues: 933 sheet: 0.16 (0.30), residues: 304 loop : -0.71 (0.20), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 61 HIS 0.005 0.001 HIS E 69 PHE 0.025 0.001 PHE G 347 TYR 0.014 0.001 TYR C 203 ARG 0.004 0.000 ARG G 235 *********************** 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 306 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 273 time to evaluate : 2.029 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 236 ILE cc_start: 0.8218 (OUTLIER) cc_final: 0.7968 (mt) REVERT: B 149 ASP cc_start: 0.8114 (t0) cc_final: 0.7387 (t0) REVERT: C 123 MET cc_start: 0.5692 (mmp) cc_final: 0.5235 (mmp) REVERT: C 142 MET cc_start: 0.5114 (tpt) cc_final: 0.4881 (mmm) REVERT: C 200 MET cc_start: 0.7335 (ppp) cc_final: 0.6792 (ppp) REVERT: C 255 TYR cc_start: 0.6506 (t80) cc_final: 0.6219 (t80) REVERT: C 324 LYS cc_start: 0.7961 (mmtt) cc_final: 0.7238 (mmmt) REVERT: D 34 LEU cc_start: 0.9267 (mt) cc_final: 0.8927 (mt) REVERT: D 44 GLU cc_start: 0.8219 (mp0) cc_final: 0.7884 (mm-30) REVERT: D 118 MET cc_start: 0.8118 (ttp) cc_final: 0.7822 (mtm) REVERT: D 172 MET cc_start: 0.8555 (mtm) cc_final: 0.8348 (mtt) REVERT: E 154 LYS cc_start: 0.8831 (mptt) cc_final: 0.8295 (mmpt) REVERT: E 183 ARG cc_start: 0.8571 (ttm170) cc_final: 0.8302 (ttm110) REVERT: F 90 THR cc_start: 0.7678 (p) cc_final: 0.7347 (p) REVERT: G 15 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8746 (tt) REVERT: G 96 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7782 (mm-30) REVERT: G 203 TYR cc_start: 0.8074 (t80) cc_final: 0.7583 (t80) REVERT: G 204 LEU cc_start: 0.7756 (mt) cc_final: 0.7230 (mp) REVERT: G 206 ASN cc_start: 0.8148 (t0) cc_final: 0.7780 (m-40) REVERT: G 234 ARG cc_start: 0.7863 (OUTLIER) cc_final: 0.7593 (ttp-170) REVERT: G 324 LYS cc_start: 0.8299 (mmtt) cc_final: 0.7817 (mtpt) REVERT: G 331 ARG cc_start: 0.8273 (ttt180) cc_final: 0.7961 (ttt-90) REVERT: G 343 ASP cc_start: 0.7548 (t0) cc_final: 0.7231 (t0) REVERT: H 26 LYS cc_start: 0.7557 (mptt) cc_final: 0.6296 (ttpp) REVERT: H 41 ARG cc_start: 0.7947 (ptm160) cc_final: 0.7544 (ptp-170) REVERT: H 73 LEU cc_start: 0.8268 (mt) cc_final: 0.8018 (mp) REVERT: H 76 GLU cc_start: 0.8245 (mp0) cc_final: 0.7518 (pm20) REVERT: H 175 MET cc_start: 0.8508 (mmt) cc_final: 0.8222 (mmt) REVERT: H 278 MET cc_start: 0.8430 (mmm) cc_final: 0.8212 (mmm) outliers start: 33 outliers final: 23 residues processed: 290 average time/residue: 0.3601 time to fit residues: 150.4296 Evaluate side-chains 288 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 262 time to evaluate : 2.152 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain C residue 169 MET Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 192 LEU Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 135 VAL Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 234 ARG Chi-restraints excluded: chain G residue 265 VAL Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 192 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 125 optimal weight: 0.8980 chunk 207 optimal weight: 0.2980 chunk 109 optimal weight: 0.9990 chunk 200 optimal weight: 3.9990 chunk 173 optimal weight: 0.8980 chunk 139 optimal weight: 2.9990 chunk 108 optimal weight: 1.9990 chunk 96 optimal weight: 1.9990 chunk 162 optimal weight: 7.9990 chunk 202 optimal weight: 0.8980 chunk 122 optimal weight: 0.0980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN F 125 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3845 r_free = 0.3845 target = 0.163969 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.121893 restraints weight = 19970.458| |-----------------------------------------------------------------------------| r_work (start): 0.3260 rms_B_bonded: 2.12 r_work: 0.3078 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2937 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.2937 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2980 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2980 r_free = 0.2980 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2980 r_free = 0.2980 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| r_final: 0.2980 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8022 moved from start: 0.2384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 17775 Z= 0.206 Angle : 0.545 12.422 23993 Z= 0.271 Chirality : 0.044 0.233 2660 Planarity : 0.004 0.050 3125 Dihedral : 7.924 133.972 2617 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 1.76 % Allowed : 11.81 % Favored : 86.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.53 (0.18), residues: 2228 helix: 1.54 (0.18), residues: 933 sheet: 0.18 (0.30), residues: 304 loop : -0.72 (0.20), residues: 991 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP H 24 HIS 0.005 0.001 HIS E 69 PHE 0.028 0.001 PHE G 347 TYR 0.014 0.001 TYR C 203 ARG 0.007 0.000 ARG G 235 *********************** 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 295 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 263 time to evaluate : 1.966 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7857 (ptmt) cc_final: 0.7511 (mmtt) REVERT: A 236 ILE cc_start: 0.8323 (OUTLIER) cc_final: 0.8068 (mt) REVERT: B 124 MET cc_start: 0.8149 (mtp) cc_final: 0.7549 (mpp) REVERT: B 149 ASP cc_start: 0.8108 (t0) cc_final: 0.7396 (t0) REVERT: C 123 MET cc_start: 0.5723 (mmp) cc_final: 0.5280 (mmp) REVERT: C 200 MET cc_start: 0.7329 (ppp) cc_final: 0.6796 (ppp) REVERT: C 324 LYS cc_start: 0.7988 (mmtt) cc_final: 0.7267 (mmmt) REVERT: D 34 LEU cc_start: 0.9293 (mt) cc_final: 0.8970 (mt) REVERT: D 40 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7572 (mt-10) REVERT: D 44 GLU cc_start: 0.8225 (mp0) cc_final: 0.7859 (mm-30) REVERT: D 118 MET cc_start: 0.8128 (ttp) cc_final: 0.7844 (mtm) REVERT: D 172 MET cc_start: 0.8553 (mtm) cc_final: 0.8345 (mtt) REVERT: E 154 LYS cc_start: 0.8845 (mptt) cc_final: 0.8322 (mmpt) REVERT: E 183 ARG cc_start: 0.8606 (ttm170) cc_final: 0.8347 (ttm110) REVERT: F 90 THR cc_start: 0.7699 (p) cc_final: 0.7348 (p) REVERT: G 15 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8747 (tt) REVERT: G 96 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7764 (mm-30) REVERT: G 203 TYR cc_start: 0.8088 (t80) cc_final: 0.7598 (t80) REVERT: G 204 LEU cc_start: 0.7803 (mt) cc_final: 0.7270 (mp) REVERT: G 206 ASN cc_start: 0.8136 (t0) cc_final: 0.7786 (m-40) REVERT: G 324 LYS cc_start: 0.8256 (mmtt) cc_final: 0.7711 (mtpt) REVERT: G 331 ARG cc_start: 0.8306 (ttt180) cc_final: 0.8005 (ttt-90) REVERT: G 343 ASP cc_start: 0.7592 (t0) cc_final: 0.7262 (t0) REVERT: H 26 LYS cc_start: 0.7582 (mptt) cc_final: 0.6330 (ttpp) REVERT: H 41 ARG cc_start: 0.7990 (ptm160) cc_final: 0.7605 (ptp-170) REVERT: H 76 GLU cc_start: 0.8261 (mp0) cc_final: 0.7547 (pm20) REVERT: H 175 MET cc_start: 0.8534 (mmt) cc_final: 0.8257 (mmt) outliers start: 32 outliers final: 27 residues processed: 279 average time/residue: 0.3533 time to fit residues: 143.0274 Evaluate side-chains 288 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 259 time to evaluate : 2.102 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 266 SER Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 175 MET Chi-restraints excluded: chain D residue 192 LEU Chi-restraints excluded: chain D residue 235 GLN Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 261 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 135 VAL Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 265 VAL Chi-restraints excluded: chain G residue 427 ASP Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 192 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 109 optimal weight: 0.7980 chunk 30 optimal weight: 2.9990 chunk 136 optimal weight: 1.9990 chunk 185 optimal weight: 0.0070 chunk 8 optimal weight: 0.9990 chunk 20 optimal weight: 2.9990 chunk 204 optimal weight: 0.9980 chunk 133 optimal weight: 0.9980 chunk 24 optimal weight: 0.9990 chunk 200 optimal weight: 3.9990 chunk 62 optimal weight: 0.9990 overall best weight: 0.7600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3886 r_free = 0.3886 target = 0.167368 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.125670 restraints weight = 19750.968| |-----------------------------------------------------------------------------| r_work (start): 0.3281 rms_B_bonded: 1.95 r_work: 0.3099 rms_B_bonded: 2.51 restraints_weight: 0.5000 r_work: 0.2958 rms_B_bonded: 3.97 restraints_weight: 0.2500 r_work (final): 0.2958 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2983 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2983 r_free = 0.2983 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 4 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2983 r_free = 0.2983 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2983 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 moved from start: 0.2416 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 17775 Z= 0.233 Angle : 0.553 12.835 23993 Z= 0.275 Chirality : 0.045 0.233 2660 Planarity : 0.004 0.051 3125 Dihedral : 7.874 134.552 2617 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.59 % Favored : 96.41 % Rotamer: Outliers : 1.98 % Allowed : 11.76 % Favored : 86.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.50 (0.18), residues: 2228 helix: 1.52 (0.18), residues: 933 sheet: 0.02 (0.29), residues: 310 loop : -0.68 (0.20), residues: 985 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP H 24 HIS 0.005 0.001 HIS E 69 PHE 0.029 0.001 PHE G 347 TYR 0.015 0.001 TYR C 203 ARG 0.008 0.000 ARG G 235 *********************** 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 300 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 264 time to evaluate : 1.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7855 (ptmt) cc_final: 0.7474 (mmtt) REVERT: A 114 MET cc_start: 0.8663 (tpp) cc_final: 0.8429 (tpp) REVERT: A 236 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.8104 (mt) REVERT: B 124 MET cc_start: 0.8142 (mtp) cc_final: 0.7584 (mpt) REVERT: B 149 ASP cc_start: 0.8124 (t0) cc_final: 0.7413 (t0) REVERT: C 123 MET cc_start: 0.5728 (mmp) cc_final: 0.5291 (mmp) REVERT: C 200 MET cc_start: 0.7351 (ppp) cc_final: 0.6813 (ppp) REVERT: C 324 LYS cc_start: 0.8009 (mmtt) cc_final: 0.7324 (mmmt) REVERT: D 34 LEU cc_start: 0.9308 (mt) cc_final: 0.8990 (mt) REVERT: D 40 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7582 (mt-10) REVERT: D 44 GLU cc_start: 0.8218 (mp0) cc_final: 0.7858 (mm-30) REVERT: D 118 MET cc_start: 0.8102 (ttp) cc_final: 0.7844 (mtm) REVERT: D 172 MET cc_start: 0.8515 (mtm) cc_final: 0.8314 (mtt) REVERT: E 154 LYS cc_start: 0.8869 (mptt) cc_final: 0.8345 (mmpt) REVERT: E 183 ARG cc_start: 0.8611 (ttm170) cc_final: 0.8353 (ttm110) REVERT: E 251 MET cc_start: 0.8118 (mtt) cc_final: 0.7898 (mtt) REVERT: E 266 SER cc_start: 0.8875 (OUTLIER) cc_final: 0.8604 (p) REVERT: F 90 THR cc_start: 0.7719 (p) cc_final: 0.7377 (p) REVERT: G 15 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8724 (tt) REVERT: G 96 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7666 (mm-30) REVERT: G 203 TYR cc_start: 0.8082 (t80) cc_final: 0.7586 (t80) REVERT: G 204 LEU cc_start: 0.7793 (mt) cc_final: 0.7249 (mp) REVERT: G 206 ASN cc_start: 0.8138 (t0) cc_final: 0.7791 (m-40) REVERT: G 324 LYS cc_start: 0.8217 (mmtt) cc_final: 0.7714 (mtpt) REVERT: G 331 ARG cc_start: 0.8299 (ttt180) cc_final: 0.8011 (ttt-90) REVERT: G 343 ASP cc_start: 0.7658 (t0) cc_final: 0.7342 (t0) REVERT: H 26 LYS cc_start: 0.7574 (mptt) cc_final: 0.6348 (ttpp) REVERT: H 41 ARG cc_start: 0.8021 (ptm160) cc_final: 0.7631 (ptp-170) REVERT: H 73 LEU cc_start: 0.8203 (mt) cc_final: 0.7973 (mp) REVERT: H 76 GLU cc_start: 0.8261 (mp0) cc_final: 0.7635 (pm20) REVERT: H 175 MET cc_start: 0.8547 (mmt) cc_final: 0.8254 (mmt) outliers start: 36 outliers final: 28 residues processed: 283 average time/residue: 0.3594 time to fit residues: 149.2869 Evaluate side-chains 289 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 258 time to evaluate : 2.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 266 SER Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 175 MET Chi-restraints excluded: chain D residue 192 LEU Chi-restraints excluded: chain D residue 235 GLN Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 266 SER Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 135 VAL Chi-restraints excluded: chain G residue 15 LEU Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 265 VAL Chi-restraints excluded: chain G residue 427 ASP Chi-restraints excluded: chain G residue 437 ILE Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 192 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 163 optimal weight: 4.9990 chunk 216 optimal weight: 0.7980 chunk 29 optimal weight: 0.8980 chunk 101 optimal weight: 0.5980 chunk 65 optimal weight: 3.9990 chunk 21 optimal weight: 2.9990 chunk 94 optimal weight: 0.8980 chunk 12 optimal weight: 0.2980 chunk 218 optimal weight: 0.0770 chunk 195 optimal weight: 0.9980 chunk 201 optimal weight: 2.9990 overall best weight: 0.5338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.164520 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.122668 restraints weight = 20133.382| |-----------------------------------------------------------------------------| r_work (start): 0.3286 rms_B_bonded: 2.14 r_work: 0.3104 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.2961 rms_B_bonded: 4.11 restraints_weight: 0.2500 r_work (final): 0.2961 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2968 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2968 r_free = 0.2968 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2968 r_free = 0.2968 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2968 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8016 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 : 0.003 0.041 17775 Z= 0.188 Angle : 0.538 13.259 23993 Z= 0.268 Chirality : 0.044 0.233 2660 Planarity : 0.004 0.051 3125 Dihedral : 7.784 135.140 2617 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 1.92 % Allowed : 12.25 % Favored : 85.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.60 (0.18), residues: 2228 helix: 1.59 (0.18), residues: 933 sheet: -0.01 (0.29), residues: 330 loop : -0.60 (0.20), residues: 965 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 61 HIS 0.004 0.001 HIS E 69 PHE 0.026 0.001 PHE G 347 TYR 0.014 0.001 TYR C 203 ARG 0.007 0.000 ARG G 235 *********************** 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 305 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 270 time to evaluate : 2.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 236 ILE cc_start: 0.8341 (OUTLIER) cc_final: 0.8094 (mt) REVERT: B 124 MET cc_start: 0.8127 (mtp) cc_final: 0.7518 (mpt) REVERT: B 149 ASP cc_start: 0.8105 (t0) cc_final: 0.7394 (t0) REVERT: C 123 MET cc_start: 0.5786 (mmp) cc_final: 0.5212 (mmp) REVERT: C 200 MET cc_start: 0.7320 (ppp) cc_final: 0.6801 (ppp) REVERT: C 324 LYS cc_start: 0.7978 (mmtt) cc_final: 0.7256 (mmmt) REVERT: D 40 GLU cc_start: 0.8262 (tm-30) cc_final: 0.7467 (mt-10) REVERT: D 42 ASN cc_start: 0.8507 (t0) cc_final: 0.8284 (t0) REVERT: D 44 GLU cc_start: 0.8209 (mp0) cc_final: 0.7857 (mm-30) REVERT: D 118 MET cc_start: 0.8112 (ttp) cc_final: 0.7856 (mtm) REVERT: D 172 MET cc_start: 0.8546 (mtm) cc_final: 0.8339 (mtt) REVERT: E 154 LYS cc_start: 0.8840 (mptt) cc_final: 0.8329 (mmpt) REVERT: E 183 ARG cc_start: 0.8596 (ttm170) cc_final: 0.8333 (ttm110) REVERT: E 266 SER cc_start: 0.8888 (OUTLIER) cc_final: 0.8619 (p) REVERT: F 90 THR cc_start: 0.7681 (p) cc_final: 0.7332 (p) REVERT: G 96 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7753 (mm-30) REVERT: G 197 MET cc_start: 0.5277 (ttp) cc_final: 0.4938 (tpp) REVERT: G 203 TYR cc_start: 0.8061 (t80) cc_final: 0.7571 (t80) REVERT: G 204 LEU cc_start: 0.7783 (mt) cc_final: 0.7243 (mp) REVERT: G 206 ASN cc_start: 0.8142 (t0) cc_final: 0.7784 (m-40) REVERT: G 324 LYS cc_start: 0.8176 (mmtt) cc_final: 0.7742 (mtpt) REVERT: G 331 ARG cc_start: 0.8335 (ttt180) cc_final: 0.8029 (ttt-90) REVERT: G 343 ASP cc_start: 0.7654 (t0) cc_final: 0.7326 (t0) REVERT: H 26 LYS cc_start: 0.7560 (mptt) cc_final: 0.6311 (ttpp) REVERT: H 41 ARG cc_start: 0.8009 (ptm160) cc_final: 0.7595 (ptp-170) REVERT: H 73 LEU cc_start: 0.8186 (mt) cc_final: 0.7946 (mp) REVERT: H 76 GLU cc_start: 0.8257 (mp0) cc_final: 0.7621 (pm20) REVERT: H 175 MET cc_start: 0.8519 (mmt) cc_final: 0.8267 (mmt) outliers start: 35 outliers final: 28 residues processed: 289 average time/residue: 0.3522 time to fit residues: 147.4726 Evaluate side-chains 293 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 263 time to evaluate : 1.848 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 149 MET Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 266 SER Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 192 LEU Chi-restraints excluded: chain D residue 235 GLN Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 223 SER Chi-restraints excluded: chain E residue 266 SER Chi-restraints excluded: chain E residue 286 LEU Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 135 VAL Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain G residue 437 ILE Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 192 LEU Chi-restraints excluded: chain H residue 207 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 210 optimal weight: 1.9990 chunk 37 optimal weight: 0.9990 chunk 62 optimal weight: 0.0050 chunk 164 optimal weight: 10.0000 chunk 54 optimal weight: 30.0000 chunk 39 optimal weight: 0.5980 chunk 215 optimal weight: 0.0670 chunk 111 optimal weight: 0.2980 chunk 96 optimal weight: 1.9990 chunk 185 optimal weight: 0.8980 chunk 17 optimal weight: 0.5980 overall best weight: 0.3132 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 69 HIS C 237 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.166120 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.123743 restraints weight = 20056.120| |-----------------------------------------------------------------------------| r_work (start): 0.3333 rms_B_bonded: 2.00 r_work: 0.3151 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3010 rms_B_bonded: 4.12 restraints_weight: 0.2500 r_work (final): 0.3010 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3016 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3016 r_free = 0.3016 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3016 r_free = 0.3016 target_work(ls_wunit_k1) = 0.096 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.3016 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.2624 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 17775 Z= 0.158 Angle : 0.533 13.291 23993 Z= 0.264 Chirality : 0.044 0.243 2660 Planarity : 0.004 0.050 3125 Dihedral : 7.607 134.640 2617 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % Rotamer: Outliers : 1.37 % Allowed : 13.02 % Favored : 85.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.70 (0.18), residues: 2228 helix: 1.68 (0.18), residues: 933 sheet: 0.06 (0.29), residues: 342 loop : -0.56 (0.20), residues: 953 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP E 61 HIS 0.005 0.001 HIS E 69 PHE 0.030 0.001 PHE G 347 TYR 0.013 0.001 TYR C 203 ARG 0.007 0.000 ARG G 235 ********************** 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 295 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 270 time to evaluate : 1.938 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.7857 (ptmt) cc_final: 0.7463 (mmtt) REVERT: A 236 ILE cc_start: 0.8273 (OUTLIER) cc_final: 0.8022 (mt) REVERT: B 124 MET cc_start: 0.8099 (mtp) cc_final: 0.7523 (mpt) REVERT: B 149 ASP cc_start: 0.8151 (t0) cc_final: 0.7450 (t0) REVERT: C 123 MET cc_start: 0.5828 (mmp) cc_final: 0.5236 (mmp) REVERT: C 200 MET cc_start: 0.7265 (ppp) cc_final: 0.6778 (ppp) REVERT: C 324 LYS cc_start: 0.7994 (mmtt) cc_final: 0.7281 (mmmt) REVERT: D 40 GLU cc_start: 0.8296 (tm-30) cc_final: 0.7456 (mt-10) REVERT: D 44 GLU cc_start: 0.8236 (mp0) cc_final: 0.7870 (mm-30) REVERT: D 118 MET cc_start: 0.8098 (ttp) cc_final: 0.7876 (mtm) REVERT: E 154 LYS cc_start: 0.8873 (mptt) cc_final: 0.8340 (mmpt) REVERT: E 183 ARG cc_start: 0.8592 (ttm170) cc_final: 0.8328 (ttm110) REVERT: E 266 SER cc_start: 0.8901 (OUTLIER) cc_final: 0.8616 (p) REVERT: E 282 MET cc_start: 0.7702 (tpp) cc_final: 0.7100 (tpt) REVERT: F 90 THR cc_start: 0.7666 (p) cc_final: 0.7320 (p) REVERT: F 93 ARG cc_start: 0.6769 (tpp80) cc_final: 0.6528 (tpp80) REVERT: G 96 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7795 (mm-30) REVERT: G 197 MET cc_start: 0.5240 (ttp) cc_final: 0.4950 (tpp) REVERT: G 203 TYR cc_start: 0.8091 (t80) cc_final: 0.7625 (t80) REVERT: G 204 LEU cc_start: 0.7860 (mt) cc_final: 0.7403 (mp) REVERT: G 206 ASN cc_start: 0.8168 (t0) cc_final: 0.7836 (m-40) REVERT: G 324 LYS cc_start: 0.8253 (mmtt) cc_final: 0.7698 (mtpt) REVERT: G 331 ARG cc_start: 0.8264 (ttt180) cc_final: 0.7971 (ttt-90) REVERT: G 343 ASP cc_start: 0.7623 (t0) cc_final: 0.7278 (t0) REVERT: H 26 LYS cc_start: 0.7581 (mptt) cc_final: 0.6347 (ttpp) REVERT: H 41 ARG cc_start: 0.7954 (ptm160) cc_final: 0.7569 (ptp-170) REVERT: H 73 LEU cc_start: 0.8207 (mt) cc_final: 0.7969 (mp) REVERT: H 76 GLU cc_start: 0.8253 (mp0) cc_final: 0.7619 (pm20) outliers start: 25 outliers final: 20 residues processed: 282 average time/residue: 0.3518 time to fit residues: 143.4839 Evaluate side-chains 286 residues out of total 1822 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 264 time to evaluate : 1.996 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 188 MET Chi-restraints excluded: chain A residue 236 ILE Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain B residue 82 ILE Chi-restraints excluded: chain C residue 130 CYS Chi-restraints excluded: chain C residue 265 VAL Chi-restraints excluded: chain C residue 355 THR Chi-restraints excluded: chain D residue 88 SER Chi-restraints excluded: chain D residue 114 THR Chi-restraints excluded: chain D residue 151 GLU Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 238 ARG Chi-restraints excluded: chain E residue 53 LYS Chi-restraints excluded: chain E residue 266 SER Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 135 VAL Chi-restraints excluded: chain G residue 38 ASP Chi-restraints excluded: chain H residue 114 THR Chi-restraints excluded: chain H residue 151 GLU Chi-restraints excluded: chain H residue 192 LEU Chi-restraints excluded: chain H residue 207 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 220 random chunks: chunk 31 optimal weight: 7.9990 chunk 113 optimal weight: 6.9990 chunk 15 optimal weight: 1.9990 chunk 214 optimal weight: 0.0060 chunk 26 optimal weight: 2.9990 chunk 2 optimal weight: 0.0770 chunk 10 optimal weight: 0.2980 chunk 160 optimal weight: 2.9990 chunk 166 optimal weight: 0.7980 chunk 155 optimal weight: 2.9990 chunk 92 optimal weight: 0.8980 overall best weight: 0.4154 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 237 GLN D 42 ASN G 236 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.166154 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.124655 restraints weight = 19898.045| |-----------------------------------------------------------------------------| r_work (start): 0.3316 rms_B_bonded: 2.06 r_work: 0.3121 rms_B_bonded: 2.65 restraints_weight: 0.5000 r_work: 0.2981 rms_B_bonded: 4.19 restraints_weight: 0.2500 r_work (final): 0.2981 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2987 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2987 r_free = 0.2987 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2987 r_free = 0.2987 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 3 | |-----------------------------------------------------------------------------| r_final: 0.2987 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8039 moved from start: 0.2685 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 17775 Z= 0.170 Angle : 0.536 13.440 23993 Z= 0.265 Chirality : 0.044 0.233 2660 Planarity : 0.004 0.050 3125 Dihedral : 7.597 132.886 2617 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.37 % Favored : 96.63 % Rotamer: Outliers : 1.32 % Allowed : 13.46 % Favored : 85.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % 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: 0.72 (0.18), residues: 2228 helix: 1.69 (0.18), residues: 933 sheet: 0.08 (0.29), residues: 342 loop : -0.56 (0.20), residues: 953 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP E 61 HIS 0.005 0.001 HIS G 236 PHE 0.030 0.001 PHE G 347 TYR 0.021 0.001 TYR G 439 ARG 0.009 0.000 ARG G 235 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11259.26 seconds wall clock time: 199 minutes 16.63 seconds (11956.63 seconds total)