Starting phenix.real_space_refine on Thu Mar 5 07:57:48 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7z6h_14527/03_2026/7z6h_14527.cif Found real_map, /net/cci-nas-00/data/ceres_data/7z6h_14527/03_2026/7z6h_14527.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.59 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7z6h_14527/03_2026/7z6h_14527.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7z6h_14527/03_2026/7z6h_14527.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7z6h_14527/03_2026/7z6h_14527.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7z6h_14527/03_2026/7z6h_14527.map" } resolution = 3.59 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.003 sd= 0.039 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: 5 Type Number sf(0) Gaussians P 46 5.49 5 S 137 5.16 5 C 12953 2.51 5 N 3561 2.21 5 O 3932 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 20 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 20629 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 1911 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1911 Classifications: {'peptide': 247} Link IDs: {'PTRANS': 9, 'TRANS': 237} Chain breaks: 4 Chain: "B" Number of atoms: 2049 Number of conformers: 1 Conformer: "" Number of residues, atoms: 260, 2049 Classifications: {'peptide': 260} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 250} Chain: "C" Number of atoms: 2171 Number of conformers: 1 Conformer: "" Number of residues, atoms: 273, 2171 Classifications: {'peptide': 273} Link IDs: {'PTRANS': 12, 'TRANS': 260} Chain breaks: 2 Chain: "D" Number of atoms: 2499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 324, 2499 Classifications: {'peptide': 324} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 12, 'TRANS': 311} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "E" Number of atoms: 2671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 338, 2671 Classifications: {'peptide': 338} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 15, 'TRANS': 322} Chain breaks: 1 Unresolved non-hydrogen bonds: 27 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 29 Planarities with less than four sites: {'TRP:plan': 1, 'TYR:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "F" Number of atoms: 2480 Number of conformers: 1 Conformer: "" Number of residues, atoms: 315, 2480 Classifications: {'peptide': 315} Link IDs: {'PTRANS': 12, 'TRANS': 302} Chain breaks: 1 Chain: "G" Number of atoms: 2523 Number of conformers: 1 Conformer: "" Number of residues, atoms: 317, 2523 Classifications: {'peptide': 317} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 12, 'TRANS': 304} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 3518 Number of conformers: 1 Conformer: "" Number of residues, atoms: 439, 3518 Classifications: {'peptide': 439} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'CIS': 1, 'PTRANS': 23, 'TRANS': 414} Chain breaks: 5 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "X" Number of atoms: 454 Number of conformers: 1 Conformer: "" Number of residues, atoms: 22, 454 Classifications: {'DNA': 22} Link IDs: {'rna3p': 21} Chain breaks: 1 Chain: "Y" Number of atoms: 198 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 198 Classifications: {'DNA': 10} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 9} Chain: "D" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 31 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 31 Unusual residues: {'AGS': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.02, per 1000 atoms: 0.24 Number of scatterers: 20629 At special positions: 0 Unit cell: (146.2, 117.82, 130.72, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 137 16.00 P 46 15.00 O 3932 8.00 N 3561 7.00 C 12953 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS B 58 " - pdb=" SG CYS B 272 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=5, symmetry=0 Number of additional bonds: simple=5, symmetry=0 Coordination: Other bonds: Time building additional restraints: 1.72 Conformation dependent library (CDL) restraints added in 914.5 milliseconds 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4780 Finding SS restraints... Secondary structure from input PDB file: 103 helices and 18 sheets defined 49.3% alpha, 13.6% beta 0 base pairs and 18 stacking pairs defined. Time for finding SS restraints: 2.35 Creating SS restraints... Processing helix chain 'A' and resid 8 through 24 removed outlier: 3.915A pdb=" N VAL A 12 " --> pdb=" O GLY A 8 " (cutoff:3.500A) Processing helix chain 'A' and resid 77 through 87 Processing helix chain 'A' and resid 149 through 156 Processing helix chain 'A' and resid 219 through 230 Processing helix chain 'B' and resid 24 through 33 Processing helix chain 'B' and resid 86 through 94 Processing helix chain 'B' and resid 163 through 169 Processing helix chain 'B' and resid 225 through 229 Processing helix chain 'B' and resid 230 through 237 removed outlier: 4.393A pdb=" N ALA B 234 " --> pdb=" O PRO B 230 " (cutoff:3.500A) Processing helix chain 'C' and resid 9 through 27 Processing helix chain 'C' and resid 85 through 94 removed outlier: 3.958A pdb=" N THR C 94 " --> pdb=" O ARG C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 139 through 147 removed outlier: 4.594A pdb=" N LYS C 144 " --> pdb=" O LYS C 141 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N LEU C 146 " --> pdb=" O TRP C 143 " (cutoff:3.500A) Processing helix chain 'C' and resid 162 through 175 removed outlier: 4.248A pdb=" N ASN C 175 " --> pdb=" O GLU C 171 " (cutoff:3.500A) Processing helix chain 'C' and resid 236 through 244 removed outlier: 3.566A pdb=" N PHE C 240 " --> pdb=" O LYS C 236 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLN C 244 " --> pdb=" O PHE C 240 " (cutoff:3.500A) Processing helix chain 'D' and resid 39 through 44 Processing helix chain 'D' and resid 48 through 52 removed outlier: 3.525A pdb=" N VAL D 52 " --> pdb=" O VAL D 49 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 67 removed outlier: 3.609A pdb=" N GLU D 67 " --> pdb=" O LYS D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 84 through 96 Processing helix chain 'D' and resid 115 through 128 removed outlier: 4.107A pdb=" N VAL D 123 " --> pdb=" O VAL D 119 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LYS D 124 " --> pdb=" O ARG D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 151 through 155 removed outlier: 3.560A pdb=" N MET D 155 " --> pdb=" O ALA D 152 " (cutoff:3.500A) Processing helix chain 'D' and resid 156 through 167 removed outlier: 3.651A pdb=" N ALA D 162 " --> pdb=" O ALA D 158 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET D 167 " --> pdb=" O LEU D 163 " (cutoff:3.500A) Processing helix chain 'D' and resid 182 through 186 removed outlier: 3.674A pdb=" N ARG D 185 " --> pdb=" O TYR D 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 192 Processing helix chain 'D' and resid 203 through 219 Processing helix chain 'D' and resid 223 through 234 removed outlier: 3.712A pdb=" N ALA D 228 " --> pdb=" O ASP D 224 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS D 232 " --> pdb=" O ALA D 228 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 253 Processing helix chain 'D' and resid 258 through 267 removed outlier: 3.753A pdb=" N ILE D 262 " --> pdb=" O THR D 258 " (cutoff:3.500A) Processing helix chain 'D' and resid 270 through 283 removed outlier: 3.607A pdb=" N GLY D 276 " --> pdb=" O GLU D 272 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL D 277 " --> pdb=" O LYS D 273 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N PHE D 278 " --> pdb=" O ILE D 274 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N SER D 283 " --> pdb=" O ALA D 279 " (cutoff:3.500A) Processing helix chain 'D' and resid 285 through 299 removed outlier: 3.709A pdb=" N LEU D 289 " --> pdb=" O SER D 285 " (cutoff:3.500A) Processing helix chain 'D' and resid 302 through 315 Processing helix chain 'D' and resid 320 through 340 Processing helix chain 'D' and resid 344 through 360 Processing helix chain 'E' and resid 20 through 31 Processing helix chain 'E' and resid 47 through 60 removed outlier: 3.691A pdb=" N ARG E 51 " --> pdb=" O GLY E 47 " (cutoff:3.500A) Processing helix chain 'E' and resid 103 through 118 removed outlier: 4.037A pdb=" N GLN E 117 " --> pdb=" O LYS E 113 " (cutoff:3.500A) Processing helix chain 'E' and resid 141 through 155 removed outlier: 4.021A pdb=" N GLN E 145 " --> pdb=" O THR E 141 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N TYR E 155 " --> pdb=" O THR E 151 " (cutoff:3.500A) Processing helix chain 'E' and resid 172 through 177 Processing helix chain 'E' and resid 189 through 202 Processing helix chain 'E' and resid 208 through 219 Processing helix chain 'E' and resid 222 through 237 Processing helix chain 'E' and resid 249 through 265 removed outlier: 3.779A pdb=" N VAL E 253 " --> pdb=" O THR E 249 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR E 254 " --> pdb=" O ASP E 250 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU E 255 " --> pdb=" O TRP E 251 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N VAL E 263 " --> pdb=" O ALA E 259 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER E 264 " --> pdb=" O ASN E 260 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N GLN E 265 " --> pdb=" O ALA E 261 " (cutoff:3.500A) Processing helix chain 'E' and resid 267 through 284 removed outlier: 3.553A pdb=" N HIS E 284 " --> pdb=" O GLU E 280 " (cutoff:3.500A) Processing helix chain 'E' and resid 287 through 301 Processing helix chain 'E' and resid 305 through 325 removed outlier: 3.920A pdb=" N GLY E 309 " --> pdb=" O GLY E 305 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 348 removed outlier: 4.154A pdb=" N HIS E 331 " --> pdb=" O LYS E 327 " (cutoff:3.500A) Processing helix chain 'F' and resid 37 through 42 removed outlier: 3.878A pdb=" N TYR F 42 " --> pdb=" O TRP F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 54 through 67 removed outlier: 3.554A pdb=" N SER F 58 " --> pdb=" O GLU F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 81 through 95 Processing helix chain 'F' and resid 113 through 126 Processing helix chain 'F' and resid 143 through 146 Processing helix chain 'F' and resid 147 through 158 removed outlier: 4.510A pdb=" N ARG F 156 " --> pdb=" O GLN F 152 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N THR F 157 " --> pdb=" O ALA F 153 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N MET F 158 " --> pdb=" O LEU F 154 " (cutoff:3.500A) Processing helix chain 'F' and resid 160 through 163 removed outlier: 4.467A pdb=" N LYS F 163 " --> pdb=" O ILE F 160 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 160 through 163' Processing helix chain 'F' and resid 178 through 183 Processing helix chain 'F' and resid 194 through 210 removed outlier: 3.720A pdb=" N ILE F 198 " --> pdb=" O THR F 194 " (cutoff:3.500A) Processing helix chain 'F' and resid 214 through 226 removed outlier: 3.518A pdb=" N GLN F 226 " --> pdb=" O ILE F 222 " (cutoff:3.500A) Processing helix chain 'F' and resid 228 through 242 removed outlier: 3.834A pdb=" N ALA F 232 " --> pdb=" O ASP F 228 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N GLY F 242 " --> pdb=" O SER F 238 " (cutoff:3.500A) Processing helix chain 'F' and resid 247 through 254 Processing helix chain 'F' and resid 259 through 272 removed outlier: 3.872A pdb=" N VAL F 263 " --> pdb=" O HIS F 259 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASN F 272 " --> pdb=" O GLN F 268 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 289 removed outlier: 3.933A pdb=" N LYS F 280 " --> pdb=" O ASP F 276 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE F 281 " --> pdb=" O GLU F 277 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU F 282 " --> pdb=" O ALA F 278 " (cutoff:3.500A) Processing helix chain 'F' and resid 291 through 305 removed outlier: 3.855A pdb=" N THR F 305 " --> pdb=" O ARG F 301 " (cutoff:3.500A) Processing helix chain 'F' and resid 309 through 330 removed outlier: 3.800A pdb=" N LYS F 313 " --> pdb=" O ALA F 309 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY F 330 " --> pdb=" O LYS F 326 " (cutoff:3.500A) Processing helix chain 'F' and resid 333 through 349 removed outlier: 3.838A pdb=" N MET F 337 " --> pdb=" O SER F 333 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LYS F 347 " --> pdb=" O ARG F 343 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N THR F 348 " --> pdb=" O LEU F 344 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N MET F 349 " --> pdb=" O CYS F 345 " (cutoff:3.500A) Processing helix chain 'G' and resid 21 through 26 Processing helix chain 'G' and resid 30 through 34 removed outlier: 3.503A pdb=" N ASP G 33 " --> pdb=" O THR G 30 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N LEU G 34 " --> pdb=" O LEU G 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 30 through 34' Processing helix chain 'G' and resid 38 through 50 Processing helix chain 'G' and resid 65 through 78 Processing helix chain 'G' and resid 98 through 103 Processing helix chain 'G' and resid 103 through 110 Processing helix chain 'G' and resid 127 through 130 removed outlier: 3.871A pdb=" N MET G 130 " --> pdb=" O ALA G 127 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 127 through 130' Processing helix chain 'G' and resid 131 through 145 removed outlier: 3.907A pdb=" N PHE G 145 " --> pdb=" O VAL G 141 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 168 removed outlier: 3.718A pdb=" N SER G 167 " --> pdb=" O ALA G 164 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ARG G 168 " --> pdb=" O LEU G 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 164 through 168' Processing helix chain 'G' and resid 178 through 193 Proline residue: G 184 - end of helix removed outlier: 3.519A pdb=" N GLU G 193 " --> pdb=" O VAL G 189 " (cutoff:3.500A) Processing helix chain 'G' and resid 198 through 208 removed outlier: 3.632A pdb=" N MET G 202 " --> pdb=" O SER G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 213 through 225 removed outlier: 4.271A pdb=" N ILE G 219 " --> pdb=" O ARG G 215 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N LEU G 220 " --> pdb=" O ALA G 216 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N GLN G 221 " --> pdb=" O LEU G 217 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 240 Processing helix chain 'G' and resid 243 through 257 Processing helix chain 'G' and resid 258 through 273 removed outlier: 3.577A pdb=" N ALA G 262 " --> pdb=" O ASP G 258 " (cutoff:3.500A) Processing helix chain 'G' and resid 277 through 291 Processing helix chain 'G' and resid 295 through 311 Processing helix chain 'G' and resid 312 through 314 No H-bonds generated for 'chain 'G' and resid 312 through 314' Processing helix chain 'G' and resid 317 through 336 removed outlier: 3.540A pdb=" N GLN G 321 " --> pdb=" O ASN G 317 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N VAL G 331 " --> pdb=" O ALA G 327 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N THR G 332 " --> pdb=" O ALA G 328 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ARG G 333 " --> pdb=" O PHE G 329 " (cutoff:3.500A) Processing helix chain 'K' and resid 90 through 95 Processing helix chain 'K' and resid 99 through 103 Processing helix chain 'K' and resid 106 through 123 Processing helix chain 'K' and resid 142 through 154 removed outlier: 3.563A pdb=" N THR K 146 " --> pdb=" O GLY K 142 " (cutoff:3.500A) Processing helix chain 'K' and resid 191 through 206 Processing helix chain 'K' and resid 229 through 236 removed outlier: 3.595A pdb=" N TYR K 233 " --> pdb=" O PRO K 229 " (cutoff:3.500A) Processing helix chain 'K' and resid 237 through 250 removed outlier: 3.779A pdb=" N GLU K 241 " --> pdb=" O HIS K 237 " (cutoff:3.500A) Processing helix chain 'K' and resid 265 through 272 removed outlier: 3.535A pdb=" N ARG K 269 " --> pdb=" O ASP K 265 " (cutoff:3.500A) Processing helix chain 'K' and resid 275 through 281 Processing helix chain 'K' and resid 291 through 309 Processing helix chain 'K' and resid 318 through 328 removed outlier: 3.622A pdb=" N GLU K 323 " --> pdb=" O LYS K 319 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU K 324 " --> pdb=" O THR K 320 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N CYS K 326 " --> pdb=" O LEU K 322 " (cutoff:3.500A) Processing helix chain 'K' and resid 332 through 344 Processing helix chain 'K' and resid 395 through 406 removed outlier: 3.654A pdb=" N ALA K 399 " --> pdb=" O PHE K 395 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLY K 401 " --> pdb=" O PHE K 397 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N CYS K 406 " --> pdb=" O LYS K 402 " (cutoff:3.500A) Processing helix chain 'K' and resid 423 through 427 removed outlier: 3.571A pdb=" N TYR K 426 " --> pdb=" O LEU K 423 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU K 427 " --> pdb=" O SER K 424 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 423 through 427' Processing helix chain 'K' and resid 434 through 442 Processing helix chain 'K' and resid 445 through 457 Processing helix chain 'K' and resid 463 through 480 removed outlier: 3.758A pdb=" N ILE K 467 " --> pdb=" O GLU K 463 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU K 480 " --> pdb=" O PHE K 476 " (cutoff:3.500A) Processing helix chain 'K' and resid 491 through 506 removed outlier: 3.908A pdb=" N ASN K 506 " --> pdb=" O VAL K 502 " (cutoff:3.500A) Processing helix chain 'K' and resid 528 through 545 removed outlier: 3.677A pdb=" N ILE K 532 " --> pdb=" O GLN K 528 " (cutoff:3.500A) Processing helix chain 'K' and resid 556 through 560 Processing helix chain 'K' and resid 560 through 567 removed outlier: 3.686A pdb=" N TYR K 564 " --> pdb=" O GLN K 560 " (cutoff:3.500A) Processing helix chain 'K' and resid 575 through 584 removed outlier: 4.489A pdb=" N SER K 579 " --> pdb=" O GLN K 575 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N PHE K 580 " --> pdb=" O ALA K 576 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 2 through 6 removed outlier: 3.642A pdb=" N VAL A 109 " --> pdb=" O SER A 100 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU A 108 " --> pdb=" O LEU A 124 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 2 through 6 removed outlier: 3.642A pdb=" N VAL A 109 " --> pdb=" O SER A 100 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU A 108 " --> pdb=" O LEU A 124 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG A 119 " --> pdb=" O ASP B 202 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 73 through 76 removed outlier: 5.247A pdb=" N GLU A 26 " --> pdb=" O VAL A 41 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 41 " --> pdb=" O GLU A 26 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY A 35 " --> pdb=" O LEU A 32 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU A 36 " --> pdb=" O PHE A 53 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE A 248 " --> pdb=" O HIS A 239 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N SER A 237 " --> pdb=" O THR A 250 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N LYS A 252 " --> pdb=" O ASN A 235 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ASN A 235 " --> pdb=" O LYS A 252 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N ALA A 147 " --> pdb=" O LEU A 236 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN A 206 " --> pdb=" O ARG A 146 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 196 through 198 removed outlier: 3.837A pdb=" N THR A 167 " --> pdb=" O ARG A 179 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 72 through 74 removed outlier: 3.782A pdb=" N GLU B 72 " --> pdb=" O SER B 20 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU B 17 " --> pdb=" O TYR B 112 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N CYS B 111 " --> pdb=" O MET B 120 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL B 129 " --> pdb=" O HIS C 204 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N CYS C 200 " --> pdb=" O LYS B 133 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 39 through 41 Processing sheet with id=AA7, first strand: chain 'B' and resid 48 through 49 removed outlier: 3.510A pdb=" N ILE B 65 " --> pdb=" O ILE B 49 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 52 through 55 removed outlier: 3.982A pdb=" N VAL B 267 " --> pdb=" O TYR B 255 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N ILE B 157 " --> pdb=" O ALA B 212 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ALA B 212 " --> pdb=" O ILE B 157 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 188 through 192 Processing sheet with id=AB1, first strand: chain 'B' and resid 257 through 258 Processing sheet with id=AB2, first strand: chain 'C' and resid 66 through 70 removed outlier: 4.011A pdb=" N GLU C 66 " --> pdb=" O LYS C 6 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N PHE C 3 " --> pdb=" O LEU C 105 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA C 100 " --> pdb=" O GLU C 118 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE C 133 " --> pdb=" O LEU C 113 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 136 through 137 removed outlier: 3.554A pdb=" N SER C 53 " --> pdb=" O PHE C 275 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 105 through 108 removed outlier: 6.066A pdb=" N LEU D 106 " --> pdb=" O ILE D 148 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N LEU D 149 " --> pdb=" O CYS D 177 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE D 179 " --> pdb=" O LEU D 149 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU D 75 " --> pdb=" O PHE D 197 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 93 through 95 removed outlier: 6.791A pdb=" N LEU E 93 " --> pdb=" O LEU E 133 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N THR E 135 " --> pdb=" O LEU E 93 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N VAL E 95 " --> pdb=" O THR E 135 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N LYS E 130 " --> pdb=" O ARG E 160 " (cutoff:3.500A) removed outlier: 7.751A pdb=" N ILE E 162 " --> pdb=" O LYS E 130 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N VAL E 132 " --> pdb=" O ILE E 162 " (cutoff:3.500A) removed outlier: 7.731A pdb=" N CYS E 164 " --> pdb=" O VAL E 132 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N LEU E 134 " --> pdb=" O CYS E 164 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N LEU E 39 " --> pdb=" O VAL E 182 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 70 through 75 Processing sheet with id=AB7, first strand: chain 'F' and resid 102 through 105 removed outlier: 6.492A pdb=" N LEU F 103 " --> pdb=" O ILE F 139 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N ASP F 141 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N LEU F 105 " --> pdb=" O ASP F 141 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N LYS F 136 " --> pdb=" O ARG F 166 " (cutoff:3.500A) removed outlier: 7.584A pdb=" N ALA F 168 " --> pdb=" O LYS F 136 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N ILE F 138 " --> pdb=" O ALA F 168 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N ALA F 170 " --> pdb=" O ILE F 138 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N LEU F 140 " --> pdb=" O ALA F 170 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ILE F 72 " --> pdb=" O PHE F 167 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N ILE F 73 " --> pdb=" O LEU F 188 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 56 through 59 removed outlier: 5.890A pdb=" N LEU G 56 " --> pdb=" O LEU G 153 " (cutoff:3.500A) removed outlier: 7.588A pdb=" N CYS G 155 " --> pdb=" O LEU G 56 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N LEU G 58 " --> pdb=" O CYS G 155 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N VAL G 122 " --> pdb=" O ARG G 150 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N CYS G 152 " --> pdb=" O VAL G 122 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE G 154 " --> pdb=" O LEU G 124 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N LEU G 88 " --> pdb=" O ILE G 123 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N ASP G 125 " --> pdb=" O LEU G 88 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N LEU G 90 " --> pdb=" O ASP G 125 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'K' and resid 157 through 159 removed outlier: 6.479A pdb=" N GLN K 157 " --> pdb=" O ILE K 222 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU K 224 " --> pdb=" O GLN K 157 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N GLN K 159 " --> pdb=" O LEU K 224 " (cutoff:3.500A) removed outlier: 8.898A pdb=" N ILE K 255 " --> pdb=" O LYS K 221 " (cutoff:3.500A) removed outlier: 6.664A pdb=" N ILE K 223 " --> pdb=" O ILE K 255 " (cutoff:3.500A) removed outlier: 7.940A pdb=" N ILE K 257 " --> pdb=" O ILE K 223 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL K 225 " --> pdb=" O ILE K 257 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N LEU K 133 " --> pdb=" O PHE K 256 " (cutoff:3.500A) 961 hydrogen bonds defined for protein. 2766 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 18 stacking parallelities Total time for adding SS restraints: 3.58 Time building geometry restraints manager: 2.30 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 6777 1.36 - 1.51: 5449 1.51 - 1.66: 8624 1.66 - 1.80: 110 1.80 - 1.95: 88 Bond restraints: 21048 Sorted by residual: bond pdb=" CB PRO F 77 " pdb=" CG PRO F 77 " ideal model delta sigma weight residual 1.492 1.633 -0.141 5.00e-02 4.00e+02 7.91e+00 bond pdb=" N PRO F 77 " pdb=" CA PRO F 77 " ideal model delta sigma weight residual 1.465 1.408 0.057 2.03e-02 2.43e+03 7.90e+00 bond pdb=" C LYS B 185 " pdb=" N PRO B 186 " ideal model delta sigma weight residual 1.334 1.376 -0.042 2.34e-02 1.83e+03 3.22e+00 bond pdb=" CG PRO F 77 " pdb=" CD PRO F 77 " ideal model delta sigma weight residual 1.503 1.452 0.051 3.40e-02 8.65e+02 2.26e+00 bond pdb=" CB GLU F 315 " pdb=" CG GLU F 315 " ideal model delta sigma weight residual 1.520 1.558 -0.038 3.00e-02 1.11e+03 1.63e+00 ... (remaining 21043 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.13: 28437 3.13 - 6.27: 128 6.27 - 9.40: 17 9.40 - 12.53: 3 12.53 - 15.67: 1 Bond angle restraints: 28586 Sorted by residual: angle pdb=" CA PRO F 77 " pdb=" N PRO F 77 " pdb=" CD PRO F 77 " ideal model delta sigma weight residual 112.00 96.33 15.67 1.40e+00 5.10e-01 1.25e+02 angle pdb=" N PRO G 21 " pdb=" CA PRO G 21 " pdb=" CB PRO G 21 " ideal model delta sigma weight residual 103.25 110.80 -7.55 1.05e+00 9.07e-01 5.18e+01 angle pdb=" N PRO F 77 " pdb=" CD PRO F 77 " pdb=" CG PRO F 77 " ideal model delta sigma weight residual 103.20 96.45 6.75 1.50e+00 4.44e-01 2.02e+01 angle pdb=" N LEU K 394 " pdb=" CA LEU K 394 " pdb=" CB LEU K 394 " ideal model delta sigma weight residual 114.17 109.90 4.27 1.14e+00 7.69e-01 1.40e+01 angle pdb=" N VAL F 45 " pdb=" CA VAL F 45 " pdb=" C VAL F 45 " ideal model delta sigma weight residual 112.96 109.34 3.62 1.00e+00 1.00e+00 1.31e+01 ... (remaining 28581 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.47: 11761 30.47 - 60.94: 1049 60.94 - 91.40: 38 91.40 - 121.87: 2 121.87 - 152.34: 1 Dihedral angle restraints: 12851 sinusoidal: 5520 harmonic: 7331 Sorted by residual: dihedral pdb=" CB CYS B 58 " pdb=" SG CYS B 58 " pdb=" SG CYS B 272 " pdb=" CB CYS B 272 " ideal model delta sinusoidal sigma weight residual -86.00 -131.69 45.69 1 1.00e+01 1.00e-02 2.89e+01 dihedral pdb=" CA PHE A 58 " pdb=" C PHE A 58 " pdb=" N GLN A 59 " pdb=" CA GLN A 59 " ideal model delta harmonic sigma weight residual -180.00 -154.89 -25.11 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" O1A AGS E 401 " pdb=" O3A AGS E 401 " pdb=" PA AGS E 401 " pdb=" PB AGS E 401 " ideal model delta sinusoidal sigma weight residual -67.73 84.61 -152.34 1 3.00e+01 1.11e-03 2.01e+01 ... (remaining 12848 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.051: 2742 0.051 - 0.103: 491 0.103 - 0.154: 83 0.154 - 0.205: 2 0.205 - 0.257: 2 Chirality restraints: 3320 Sorted by residual: chirality pdb=" CA PRO G 21 " pdb=" N PRO G 21 " pdb=" C PRO G 21 " pdb=" CB PRO G 21 " both_signs ideal model delta sigma weight residual False 2.72 2.46 0.26 2.00e-01 2.50e+01 1.65e+00 chirality pdb=" CG LEU K 567 " pdb=" CB LEU K 567 " pdb=" CD1 LEU K 567 " pdb=" CD2 LEU K 567 " both_signs ideal model delta sigma weight residual False -2.59 -2.38 -0.21 2.00e-01 2.50e+01 1.10e+00 chirality pdb=" CA PRO K 420 " pdb=" N PRO K 420 " pdb=" C PRO K 420 " pdb=" CB PRO K 420 " both_signs ideal model delta sigma weight residual False 2.72 2.56 0.16 2.00e-01 2.50e+01 6.23e-01 ... (remaining 3317 not shown) Planarity restraints: 3509 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY F 76 " 0.124 5.00e-02 4.00e+02 1.75e-01 4.91e+01 pdb=" N PRO F 77 " -0.302 5.00e-02 4.00e+02 pdb=" CA PRO F 77 " 0.096 5.00e-02 4.00e+02 pdb=" CD PRO F 77 " 0.082 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU K 562 " 0.045 5.00e-02 4.00e+02 6.88e-02 7.57e+00 pdb=" N PRO K 563 " -0.119 5.00e-02 4.00e+02 pdb=" CA PRO K 563 " 0.035 5.00e-02 4.00e+02 pdb=" CD PRO K 563 " 0.039 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS B 185 " -0.032 5.00e-02 4.00e+02 4.80e-02 3.68e+00 pdb=" N PRO B 186 " 0.083 5.00e-02 4.00e+02 pdb=" CA PRO B 186 " -0.023 5.00e-02 4.00e+02 pdb=" CD PRO B 186 " -0.028 5.00e-02 4.00e+02 ... (remaining 3506 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.62: 155 2.62 - 3.19: 16752 3.19 - 3.76: 29589 3.76 - 4.33: 37979 4.33 - 4.90: 65458 Nonbonded interactions: 149933 Sorted by model distance: nonbonded pdb=" OG SER B 16 " pdb=" O TYR B 112 " model vdw 2.045 3.040 nonbonded pdb=" O PHE G 108 " pdb=" OG1 THR G 111 " model vdw 2.119 3.040 nonbonded pdb=" OH TYR E 60 " pdb=" O PHE E 129 " model vdw 2.183 3.040 nonbonded pdb=" NE2 GLN C 244 " pdb=" OH TYR C 274 " model vdw 2.184 3.120 nonbonded pdb=" OG SER B 231 " pdb=" OH TYR B 255 " model vdw 2.202 3.040 ... (remaining 149928 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.950 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: 0.370 Check model and map are aligned: 0.070 Set scattering table: 0.060 Process input model: 20.680 Find NCS groups from input model: 0.140 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.300 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6708 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 : 0.003 0.141 21054 Z= 0.127 Angle : 0.617 15.668 28588 Z= 0.326 Chirality : 0.040 0.257 3320 Planarity : 0.005 0.175 3509 Dihedral : 19.910 152.340 8068 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 7.97 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.36 % Favored : 93.44 % Rotamer: Outliers : 0.68 % Allowed : 35.48 % Favored : 63.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.27 (0.18), residues: 2469 helix: 1.27 (0.16), residues: 1112 sheet: -0.24 (0.24), residues: 494 loop : -2.08 (0.21), residues: 863 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG G 102 TYR 0.015 0.001 TYR A 181 PHE 0.016 0.001 PHE G 145 TRP 0.008 0.001 TRP K 161 HIS 0.008 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00285 (21048) covalent geometry : angle 0.61718 (28586) SS BOND : bond 0.00090 ( 1) SS BOND : angle 0.83011 ( 2) hydrogen bonds : bond 0.15852 ( 955) hydrogen bonds : angle 5.04354 ( 2766) Misc. bond : bond 0.00085 ( 5) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 370 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 355 time to evaluate : 0.717 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 193 ARG cc_start: 0.8148 (ptp-110) cc_final: 0.7171 (ptp90) REVERT: F 267 ILE cc_start: 0.6878 (OUTLIER) cc_final: 0.6148 (mt) REVERT: K 268 GLN cc_start: 0.7176 (tm-30) cc_final: 0.6673 (tm-30) REVERT: K 327 GLN cc_start: 0.7565 (tt0) cc_final: 0.7249 (tt0) outliers start: 15 outliers final: 8 residues processed: 364 average time/residue: 0.1808 time to fit residues: 95.5356 Evaluate side-chains 358 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 349 time to evaluate : 0.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 235 ASN Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain C residue 227 MET Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 267 ILE Chi-restraints excluded: chain G residue 107 SER Chi-restraints excluded: chain K residue 400 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 216 optimal weight: 0.8980 chunk 98 optimal weight: 0.2980 chunk 194 optimal weight: 2.9990 chunk 227 optimal weight: 0.9980 chunk 107 optimal weight: 3.9990 chunk 10 optimal weight: 3.9990 chunk 66 optimal weight: 1.9990 chunk 247 optimal weight: 3.9990 chunk 130 optimal weight: 2.9990 chunk 124 optimal weight: 0.9990 chunk 103 optimal weight: 1.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 244 GLN C 254 ASN ** D 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 218 ASN K 230 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 560 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3919 r_free = 0.3919 target = 0.150012 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3709 r_free = 0.3709 target = 0.133753 restraints weight = 27933.716| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.136871 restraints weight = 16116.157| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3779 r_free = 0.3779 target = 0.139011 restraints weight = 10714.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 50)----------------| | r_work = 0.3799 r_free = 0.3799 target = 0.140521 restraints weight = 7781.146| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3810 r_free = 0.3810 target = 0.141405 restraints weight = 6043.907| |-----------------------------------------------------------------------------| r_work (final): 0.3810 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6700 moved from start: 0.0747 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 21054 Z= 0.151 Angle : 0.588 10.276 28588 Z= 0.306 Chirality : 0.041 0.198 3320 Planarity : 0.005 0.097 3509 Dihedral : 13.771 160.857 3143 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 6.25 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.53 % Favored : 92.26 % Rotamer: Outliers : 4.46 % Allowed : 32.01 % Favored : 63.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.27 (0.18), residues: 2469 helix: 1.23 (0.16), residues: 1136 sheet: -0.20 (0.24), residues: 491 loop : -2.16 (0.21), residues: 842 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG E 178 TYR 0.016 0.001 TYR D 77 PHE 0.020 0.001 PHE B 36 TRP 0.007 0.001 TRP E 251 HIS 0.010 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00344 (21048) covalent geometry : angle 0.58836 (28586) SS BOND : bond 0.00064 ( 1) SS BOND : angle 1.14859 ( 2) hydrogen bonds : bond 0.05291 ( 955) hydrogen bonds : angle 4.20904 ( 2766) Misc. bond : bond 0.00109 ( 5) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 462 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 363 time to evaluate : 0.781 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 173 MET cc_start: 0.7202 (tpp) cc_final: 0.6977 (mtt) REVERT: D 124 LYS cc_start: 0.6280 (OUTLIER) cc_final: 0.6058 (ttpt) REVERT: D 149 LEU cc_start: 0.8055 (pp) cc_final: 0.7810 (pt) REVERT: E 16 LEU cc_start: 0.4637 (OUTLIER) cc_final: 0.4418 (mp) REVERT: F 40 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.6745 (mp0) REVERT: F 267 ILE cc_start: 0.6840 (OUTLIER) cc_final: 0.5961 (mt) REVERT: F 349 MET cc_start: 0.7811 (OUTLIER) cc_final: 0.6923 (tmt) REVERT: G 24 GLU cc_start: 0.6351 (OUTLIER) cc_final: 0.5908 (mp0) REVERT: G 98 ILE cc_start: 0.8159 (mt) cc_final: 0.7955 (mt) REVERT: G 140 ARG cc_start: 0.4852 (OUTLIER) cc_final: 0.3938 (mtt90) REVERT: G 145 PHE cc_start: 0.5765 (OUTLIER) cc_final: 0.5120 (p90) REVERT: G 199 GLU cc_start: 0.6177 (tp30) cc_final: 0.5750 (tp30) REVERT: K 244 ARG cc_start: 0.6418 (mtt90) cc_final: 0.6203 (mtt-85) outliers start: 99 outliers final: 51 residues processed: 432 average time/residue: 0.1794 time to fit residues: 112.2336 Evaluate side-chains 408 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 349 time to evaluate : 0.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 SER Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 137 GLN Chi-restraints excluded: chain B residue 156 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 173 THR Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 268 VAL Chi-restraints excluded: chain D residue 283 SER Chi-restraints excluded: chain D residue 334 VAL Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 16 LEU Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain F residue 40 GLU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 111 ARG Chi-restraints excluded: chain F residue 188 LEU Chi-restraints excluded: chain F residue 191 THR Chi-restraints excluded: chain F residue 267 ILE Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 24 GLU Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 140 ARG Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 281 LEU Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 441 MET Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 49 optimal weight: 0.9980 chunk 198 optimal weight: 0.7980 chunk 130 optimal weight: 0.0470 chunk 79 optimal weight: 0.6980 chunk 47 optimal weight: 1.9990 chunk 164 optimal weight: 2.9990 chunk 173 optimal weight: 2.9990 chunk 27 optimal weight: 3.9990 chunk 205 optimal weight: 6.9990 chunk 184 optimal weight: 0.9990 chunk 217 optimal weight: 3.9990 overall best weight: 0.7080 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 239 GLN C 244 GLN D 323 GLN ** D 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 298 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 159 GLN K 230 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 277 GLN ** K 558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.150408 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.134116 restraints weight = 28143.058| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3757 r_free = 0.3757 target = 0.137210 restraints weight = 17146.241| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.138830 restraints weight = 11549.400| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.141561 restraints weight = 8087.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.141707 restraints weight = 5628.771| |-----------------------------------------------------------------------------| r_work (final): 0.3818 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6690 moved from start: 0.0943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 21054 Z= 0.123 Angle : 0.545 8.061 28588 Z= 0.285 Chirality : 0.040 0.162 3320 Planarity : 0.004 0.067 3509 Dihedral : 13.544 164.143 3129 Min Nonbonded Distance : 2.321 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.48 % Favored : 93.32 % Rotamer: Outliers : 4.87 % Allowed : 31.56 % Favored : 63.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.16 (0.18), residues: 2469 helix: 1.28 (0.16), residues: 1149 sheet: -0.10 (0.24), residues: 499 loop : -2.14 (0.21), residues: 821 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG G 168 TYR 0.013 0.001 TYR C 274 PHE 0.015 0.001 PHE B 36 TRP 0.006 0.001 TRP E 251 HIS 0.009 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00272 (21048) covalent geometry : angle 0.54455 (28586) SS BOND : bond 0.00122 ( 1) SS BOND : angle 1.06977 ( 2) hydrogen bonds : bond 0.04615 ( 955) hydrogen bonds : angle 4.01793 ( 2766) Misc. bond : bond 0.00110 ( 5) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 351 time to evaluate : 0.791 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 173 MET cc_start: 0.7235 (tpp) cc_final: 0.7029 (mtt) REVERT: D 149 LEU cc_start: 0.8094 (OUTLIER) cc_final: 0.7819 (pt) REVERT: D 237 ASP cc_start: 0.5458 (OUTLIER) cc_final: 0.5254 (m-30) REVERT: E 16 LEU cc_start: 0.4601 (OUTLIER) cc_final: 0.4381 (mp) REVERT: G 145 PHE cc_start: 0.6096 (OUTLIER) cc_final: 0.5069 (p90) REVERT: G 199 GLU cc_start: 0.6140 (tp30) cc_final: 0.5742 (tp30) REVERT: K 96 LYS cc_start: 0.7990 (mtmm) cc_final: 0.7764 (ptpp) REVERT: K 244 ARG cc_start: 0.6424 (mtt90) cc_final: 0.6194 (mtt-85) REVERT: K 567 LEU cc_start: 0.5304 (OUTLIER) cc_final: 0.5061 (tp) outliers start: 108 outliers final: 57 residues processed: 426 average time/residue: 0.1728 time to fit residues: 107.9578 Evaluate side-chains 405 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 343 time to evaluate : 0.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 235 ASN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 156 ILE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 218 THR Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 253 LEU Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain D residue 54 PHE Chi-restraints excluded: chain D residue 112 ASP Chi-restraints excluded: chain D residue 149 LEU Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 283 SER Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 16 LEU Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 323 GLU Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 567 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 97 optimal weight: 0.9980 chunk 149 optimal weight: 2.9990 chunk 248 optimal weight: 3.9990 chunk 246 optimal weight: 1.9990 chunk 161 optimal weight: 3.9990 chunk 99 optimal weight: 5.9990 chunk 96 optimal weight: 0.6980 chunk 16 optimal weight: 3.9990 chunk 205 optimal weight: 7.9990 chunk 32 optimal weight: 2.9990 chunk 171 optimal weight: 0.9980 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 244 GLN C 254 ASN ** D 347 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 55 HIS G 132 GLN K 210 GLN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 277 GLN K 450 ASN K 558 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.145947 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.130162 restraints weight = 28189.273| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.133225 restraints weight = 16170.095| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3733 r_free = 0.3733 target = 0.135289 restraints weight = 10628.538| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3750 r_free = 0.3750 target = 0.136615 restraints weight = 7683.624| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.137713 restraints weight = 6011.111| |-----------------------------------------------------------------------------| r_work (final): 0.3770 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6755 moved from start: 0.1334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 21054 Z= 0.192 Angle : 0.620 10.961 28588 Z= 0.322 Chirality : 0.043 0.172 3320 Planarity : 0.005 0.069 3509 Dihedral : 13.678 165.382 3127 Min Nonbonded Distance : 2.402 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.86 % Favored : 91.94 % Rotamer: Outliers : 6.27 % Allowed : 31.11 % Favored : 62.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.31 (0.17), residues: 2469 helix: 1.12 (0.16), residues: 1150 sheet: -0.14 (0.25), residues: 491 loop : -2.18 (0.21), residues: 828 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG G 140 TYR 0.019 0.002 TYR D 77 PHE 0.024 0.002 PHE B 36 TRP 0.008 0.001 TRP K 529 HIS 0.008 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00453 (21048) covalent geometry : angle 0.61964 (28586) SS BOND : bond 0.00113 ( 1) SS BOND : angle 1.33986 ( 2) hydrogen bonds : bond 0.06040 ( 955) hydrogen bonds : angle 4.16693 ( 2766) Misc. bond : bond 0.00179 ( 5) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 503 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 139 poor density : 364 time to evaluate : 0.760 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 39 ARG cc_start: 0.8001 (mtt90) cc_final: 0.7763 (mtt90) REVERT: A 57 PHE cc_start: 0.5887 (OUTLIER) cc_final: 0.5573 (p90) REVERT: C 54 MET cc_start: 0.7346 (tpp) cc_final: 0.6893 (tpp) REVERT: C 170 VAL cc_start: 0.6850 (OUTLIER) cc_final: 0.5602 (m) REVERT: C 173 MET cc_start: 0.7370 (tpp) cc_final: 0.7133 (mtt) REVERT: C 250 LYS cc_start: 0.7943 (tmtp) cc_final: 0.7518 (tmtp) REVERT: D 124 LYS cc_start: 0.6470 (OUTLIER) cc_final: 0.6189 (ttpt) REVERT: D 237 ASP cc_start: 0.5645 (OUTLIER) cc_final: 0.5386 (m-30) REVERT: F 40 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.6895 (mp0) REVERT: F 111 ARG cc_start: 0.6529 (OUTLIER) cc_final: 0.6185 (mtt90) REVERT: F 155 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7302 (ptt180) REVERT: F 349 MET cc_start: 0.7919 (OUTLIER) cc_final: 0.6930 (tmt) REVERT: G 116 LYS cc_start: 0.8262 (ptmm) cc_final: 0.7870 (ttpp) REVERT: G 140 ARG cc_start: 0.5028 (OUTLIER) cc_final: 0.4303 (mtt90) REVERT: G 199 GLU cc_start: 0.6178 (tp30) cc_final: 0.5772 (tp30) REVERT: K 92 VAL cc_start: 0.6182 (OUTLIER) cc_final: 0.5980 (p) REVERT: K 166 LEU cc_start: 0.5319 (OUTLIER) cc_final: 0.5046 (mt) REVERT: K 244 ARG cc_start: 0.6436 (mtt90) cc_final: 0.6201 (mtt-85) REVERT: K 322 LEU cc_start: 0.5991 (OUTLIER) cc_final: 0.5612 (mp) outliers start: 139 outliers final: 85 residues processed: 460 average time/residue: 0.1728 time to fit residues: 116.9403 Evaluate side-chains 455 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 358 time to evaluate : 0.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 PHE Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain A residue 235 ASN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 147 PHE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 84 THR Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain D residue 112 ASP Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 268 VAL Chi-restraints excluded: chain D residue 283 SER Chi-restraints excluded: chain D residue 298 ASP Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 334 VAL Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain D residue 359 LEU Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 82 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 40 GLU Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 72 ILE Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 111 ARG Chi-restraints excluded: chain F residue 117 ARG Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 155 ARG Chi-restraints excluded: chain F residue 188 LEU Chi-restraints excluded: chain F residue 191 THR Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 333 SER Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 101 ILE Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 140 ARG Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 245 SER Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 166 LEU Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 296 MET Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 304 THR Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 322 LEU Chi-restraints excluded: chain K residue 326 CYS Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 231 optimal weight: 4.9990 chunk 223 optimal weight: 0.8980 chunk 192 optimal weight: 3.9990 chunk 243 optimal weight: 1.9990 chunk 132 optimal weight: 4.9990 chunk 43 optimal weight: 0.9990 chunk 78 optimal weight: 5.9990 chunk 139 optimal weight: 0.9980 chunk 116 optimal weight: 0.0040 chunk 204 optimal weight: 2.9990 chunk 237 optimal weight: 2.9990 overall best weight: 0.9796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 152 GLN K 230 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3896 r_free = 0.3896 target = 0.147783 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3680 r_free = 0.3680 target = 0.131493 restraints weight = 28250.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3723 r_free = 0.3723 target = 0.134649 restraints weight = 16260.055| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.136854 restraints weight = 10732.557| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.138366 restraints weight = 7752.920| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3784 r_free = 0.3784 target = 0.139371 restraints weight = 6019.733| |-----------------------------------------------------------------------------| r_work (final): 0.3790 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6726 moved from start: 0.1380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 21054 Z= 0.142 Angle : 0.582 10.524 28588 Z= 0.300 Chirality : 0.041 0.165 3320 Planarity : 0.004 0.065 3509 Dihedral : 13.530 166.269 3127 Min Nonbonded Distance : 2.297 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.60 % Favored : 93.20 % Rotamer: Outliers : 5.64 % Allowed : 32.69 % Favored : 61.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.22 (0.17), residues: 2469 helix: 1.21 (0.16), residues: 1149 sheet: -0.10 (0.24), residues: 491 loop : -2.15 (0.21), residues: 829 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.000 ARG K 334 TYR 0.011 0.001 TYR D 77 PHE 0.019 0.001 PHE B 36 TRP 0.008 0.001 TRP E 251 HIS 0.008 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00324 (21048) covalent geometry : angle 0.58232 (28586) SS BOND : bond 0.00120 ( 1) SS BOND : angle 1.19140 ( 2) hydrogen bonds : bond 0.04961 ( 955) hydrogen bonds : angle 4.05680 ( 2766) Misc. bond : bond 0.00141 ( 5) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 491 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 366 time to evaluate : 0.654 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 57 PHE cc_start: 0.5645 (OUTLIER) cc_final: 0.5440 (p90) REVERT: A 208 GLN cc_start: 0.7214 (OUTLIER) cc_final: 0.6704 (mp-120) REVERT: A 255 LEU cc_start: 0.7699 (mt) cc_final: 0.7487 (mt) REVERT: B 83 ARG cc_start: 0.6943 (OUTLIER) cc_final: 0.6557 (ttp80) REVERT: C 170 VAL cc_start: 0.6731 (OUTLIER) cc_final: 0.5474 (m) REVERT: C 173 MET cc_start: 0.7312 (tpp) cc_final: 0.7078 (mtt) REVERT: D 124 LYS cc_start: 0.6383 (OUTLIER) cc_final: 0.6121 (ttpt) REVERT: D 237 ASP cc_start: 0.5496 (OUTLIER) cc_final: 0.5256 (m-30) REVERT: F 155 ARG cc_start: 0.7727 (OUTLIER) cc_final: 0.7247 (ptt180) REVERT: F 267 ILE cc_start: 0.6882 (OUTLIER) cc_final: 0.6093 (mt) REVERT: F 349 MET cc_start: 0.7909 (OUTLIER) cc_final: 0.6911 (tmt) REVERT: K 244 ARG cc_start: 0.6428 (mtt90) cc_final: 0.6156 (mtt-85) outliers start: 125 outliers final: 90 residues processed: 446 average time/residue: 0.1711 time to fit residues: 112.4636 Evaluate side-chains 459 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 360 time to evaluate : 0.698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 PHE Chi-restraints excluded: chain A residue 208 GLN Chi-restraints excluded: chain A residue 235 ASN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 83 ARG Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 147 PHE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 112 ASP Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 169 LYS Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 274 ILE Chi-restraints excluded: chain D residue 283 SER Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 137 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 296 LEU Chi-restraints excluded: chain E residue 324 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 72 ILE Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 155 ARG Chi-restraints excluded: chain F residue 162 SER Chi-restraints excluded: chain F residue 171 CYS Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 267 ILE Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 101 ILE Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 245 SER Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 296 MET Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 334 ARG Chi-restraints excluded: chain K residue 392 VAL Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 480 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 148 optimal weight: 0.6980 chunk 242 optimal weight: 2.9990 chunk 225 optimal weight: 0.6980 chunk 34 optimal weight: 4.9990 chunk 209 optimal weight: 1.9990 chunk 165 optimal weight: 3.9990 chunk 124 optimal weight: 2.9990 chunk 64 optimal weight: 0.7980 chunk 220 optimal weight: 0.9980 chunk 56 optimal weight: 5.9990 chunk 31 optimal weight: 2.9990 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 244 GLN F 152 GLN K 230 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3892 r_free = 0.3892 target = 0.147526 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3687 r_free = 0.3687 target = 0.131729 restraints weight = 27997.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.134770 restraints weight = 16137.219| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3755 r_free = 0.3755 target = 0.136877 restraints weight = 10614.933| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3774 r_free = 0.3774 target = 0.138361 restraints weight = 7649.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3787 r_free = 0.3787 target = 0.139385 restraints weight = 5897.788| |-----------------------------------------------------------------------------| r_work (final): 0.3791 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6727 moved from start: 0.1532 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 21054 Z= 0.146 Angle : 0.580 8.896 28588 Z= 0.300 Chirality : 0.041 0.195 3320 Planarity : 0.004 0.065 3509 Dihedral : 13.469 165.118 3127 Min Nonbonded Distance : 2.338 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.45 % Favored : 92.35 % Rotamer: Outliers : 6.27 % Allowed : 32.96 % Favored : 60.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.22 (0.18), residues: 2469 helix: 1.22 (0.16), residues: 1149 sheet: -0.12 (0.25), residues: 491 loop : -2.14 (0.21), residues: 829 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 178 TYR 0.018 0.001 TYR E 41 PHE 0.025 0.001 PHE F 223 TRP 0.007 0.001 TRP K 529 HIS 0.008 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00337 (21048) covalent geometry : angle 0.57949 (28586) SS BOND : bond 0.00120 ( 1) SS BOND : angle 1.31839 ( 2) hydrogen bonds : bond 0.04981 ( 955) hydrogen bonds : angle 4.04432 ( 2766) Misc. bond : bond 0.00122 ( 5) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 507 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 139 poor density : 368 time to evaluate : 0.672 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 39 ARG cc_start: 0.8006 (mtt90) cc_final: 0.7752 (mtt90) REVERT: A 57 PHE cc_start: 0.5630 (OUTLIER) cc_final: 0.5393 (p90) REVERT: A 193 MET cc_start: 0.6402 (OUTLIER) cc_final: 0.6127 (ttm) REVERT: A 208 GLN cc_start: 0.7188 (OUTLIER) cc_final: 0.6686 (mp-120) REVERT: B 83 ARG cc_start: 0.6968 (OUTLIER) cc_final: 0.6602 (ttp80) REVERT: C 113 LEU cc_start: 0.8716 (OUTLIER) cc_final: 0.8475 (tt) REVERT: C 170 VAL cc_start: 0.6851 (OUTLIER) cc_final: 0.5576 (m) REVERT: C 173 MET cc_start: 0.7377 (tpp) cc_final: 0.7134 (mtt) REVERT: C 250 LYS cc_start: 0.8031 (OUTLIER) cc_final: 0.7504 (tmtp) REVERT: D 124 LYS cc_start: 0.6418 (OUTLIER) cc_final: 0.6175 (ttpt) REVERT: D 237 ASP cc_start: 0.5519 (OUTLIER) cc_final: 0.5243 (m-30) REVERT: E 338 LYS cc_start: 0.7398 (ttmm) cc_final: 0.7168 (tttp) REVERT: F 155 ARG cc_start: 0.7740 (OUTLIER) cc_final: 0.7267 (ptt180) REVERT: F 349 MET cc_start: 0.7962 (OUTLIER) cc_final: 0.6884 (tmt) REVERT: G 202 MET cc_start: 0.7319 (tpp) cc_final: 0.6992 (tpp) REVERT: K 92 VAL cc_start: 0.6079 (OUTLIER) cc_final: 0.5879 (p) REVERT: K 230 ASN cc_start: 0.6727 (t160) cc_final: 0.6422 (t160) REVERT: K 244 ARG cc_start: 0.6410 (mtt90) cc_final: 0.6149 (mtt-85) outliers start: 139 outliers final: 101 residues processed: 461 average time/residue: 0.1737 time to fit residues: 117.6078 Evaluate side-chains 480 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 113 poor density : 367 time to evaluate : 0.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 57 PHE Chi-restraints excluded: chain A residue 193 MET Chi-restraints excluded: chain A residue 208 GLN Chi-restraints excluded: chain A residue 235 ASN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 83 ARG Chi-restraints excluded: chain B residue 86 LEU Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 147 PHE Chi-restraints excluded: chain B residue 158 LEU Chi-restraints excluded: chain B residue 167 PHE Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 250 LYS Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 112 ASP Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 169 LYS Chi-restraints excluded: chain D residue 173 THR Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 268 VAL Chi-restraints excluded: chain D residue 274 ILE Chi-restraints excluded: chain D residue 283 SER Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 84 ILE Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 137 VAL Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain E residue 180 LEU Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 281 LEU Chi-restraints excluded: chain E residue 296 LEU Chi-restraints excluded: chain E residue 324 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 72 ILE Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 108 SER Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 155 ARG Chi-restraints excluded: chain F residue 171 CYS Chi-restraints excluded: chain F residue 191 THR Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 269 HIS Chi-restraints excluded: chain F residue 333 SER Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 131 THR Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 245 SER Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 334 ARG Chi-restraints excluded: chain K residue 392 VAL Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 240 optimal weight: 0.9990 chunk 89 optimal weight: 0.9990 chunk 156 optimal weight: 0.6980 chunk 201 optimal weight: 1.9990 chunk 95 optimal weight: 3.9990 chunk 33 optimal weight: 2.9990 chunk 221 optimal weight: 7.9990 chunk 130 optimal weight: 0.0770 chunk 45 optimal weight: 0.0370 chunk 204 optimal weight: 0.6980 chunk 153 optimal weight: 0.9980 overall best weight: 0.5016 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 277 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.149643 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3708 r_free = 0.3708 target = 0.133460 restraints weight = 27832.733| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3748 r_free = 0.3748 target = 0.136676 restraints weight = 16743.030| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3767 r_free = 0.3767 target = 0.138172 restraints weight = 11464.610| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.140873 restraints weight = 8035.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3804 r_free = 0.3804 target = 0.140987 restraints weight = 5566.172| |-----------------------------------------------------------------------------| r_work (final): 0.3808 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6702 moved from start: 0.1558 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 21054 Z= 0.116 Angle : 0.555 9.211 28588 Z= 0.286 Chirality : 0.040 0.206 3320 Planarity : 0.004 0.061 3509 Dihedral : 13.331 164.121 3127 Min Nonbonded Distance : 2.301 Molprobity Statistics. All-atom Clashscore : 6.54 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.40 % Favored : 93.40 % Rotamer: Outliers : 5.37 % Allowed : 33.68 % Favored : 60.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.10 (0.18), residues: 2469 helix: 1.30 (0.16), residues: 1147 sheet: -0.07 (0.25), residues: 490 loop : -2.04 (0.21), residues: 832 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 178 TYR 0.014 0.001 TYR C 274 PHE 0.013 0.001 PHE C 275 TRP 0.012 0.001 TRP G 22 HIS 0.007 0.001 HIS C 262 Details of bonding type rmsd covalent geometry : bond 0.00257 (21048) covalent geometry : angle 0.55516 (28586) SS BOND : bond 0.00123 ( 1) SS BOND : angle 1.08867 ( 2) hydrogen bonds : bond 0.04149 ( 955) hydrogen bonds : angle 3.94949 ( 2766) Misc. bond : bond 0.00104 ( 5) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 482 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 363 time to evaluate : 0.724 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.6904 (OUTLIER) cc_final: 0.6571 (tt) REVERT: A 57 PHE cc_start: 0.5510 (OUTLIER) cc_final: 0.5250 (p90) REVERT: A 193 MET cc_start: 0.6349 (OUTLIER) cc_final: 0.6090 (ttm) REVERT: A 208 GLN cc_start: 0.7155 (OUTLIER) cc_final: 0.6607 (mp-120) REVERT: A 255 LEU cc_start: 0.7716 (mt) cc_final: 0.7476 (mt) REVERT: B 83 ARG cc_start: 0.6862 (OUTLIER) cc_final: 0.6520 (ttp80) REVERT: C 173 MET cc_start: 0.7313 (tpp) cc_final: 0.7087 (mtt) REVERT: C 250 LYS cc_start: 0.8018 (OUTLIER) cc_final: 0.7474 (tmtp) REVERT: D 124 LYS cc_start: 0.6311 (OUTLIER) cc_final: 0.6059 (ttpt) REVERT: D 221 LYS cc_start: 0.7124 (OUTLIER) cc_final: 0.6897 (ptmt) REVERT: D 237 ASP cc_start: 0.5407 (OUTLIER) cc_final: 0.5171 (m-30) REVERT: F 49 GLU cc_start: 0.7747 (mp0) cc_final: 0.7509 (mp0) REVERT: F 155 ARG cc_start: 0.7726 (OUTLIER) cc_final: 0.7253 (ptt180) REVERT: F 349 MET cc_start: 0.7919 (OUTLIER) cc_final: 0.6872 (tmt) REVERT: G 145 PHE cc_start: 0.6253 (OUTLIER) cc_final: 0.4659 (p90) REVERT: G 202 MET cc_start: 0.7277 (tpp) cc_final: 0.6988 (tpp) REVERT: K 92 VAL cc_start: 0.6025 (OUTLIER) cc_final: 0.5824 (p) REVERT: K 221 LYS cc_start: 0.7964 (pttm) cc_final: 0.7756 (pttm) REVERT: K 230 ASN cc_start: 0.6664 (t160) cc_final: 0.6384 (t160) REVERT: K 244 ARG cc_start: 0.6390 (mtt90) cc_final: 0.6112 (mtt-85) REVERT: K 489 LEU cc_start: 0.8347 (tt) cc_final: 0.8097 (tp) outliers start: 119 outliers final: 83 residues processed: 446 average time/residue: 0.1739 time to fit residues: 113.8846 Evaluate side-chains 454 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 358 time to evaluate : 0.720 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 57 PHE Chi-restraints excluded: chain A residue 176 VAL Chi-restraints excluded: chain A residue 193 MET Chi-restraints excluded: chain A residue 208 GLN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 83 ARG Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 111 CYS Chi-restraints excluded: chain B residue 147 PHE Chi-restraints excluded: chain B residue 167 PHE Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 250 LYS Chi-restraints excluded: chain C residue 256 VAL Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 169 LYS Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 221 LYS Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 274 ILE Chi-restraints excluded: chain D residue 310 LEU Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 172 ILE Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 296 LEU Chi-restraints excluded: chain E residue 324 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 108 SER Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 155 ARG Chi-restraints excluded: chain F residue 197 GLN Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 269 HIS Chi-restraints excluded: chain F residue 333 SER Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 98 ILE Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 131 THR Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 334 ARG Chi-restraints excluded: chain K residue 392 VAL Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 567 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 130 optimal weight: 0.6980 chunk 230 optimal weight: 8.9990 chunk 49 optimal weight: 0.7980 chunk 8 optimal weight: 5.9990 chunk 57 optimal weight: 6.9990 chunk 51 optimal weight: 3.9990 chunk 142 optimal weight: 1.9990 chunk 6 optimal weight: 3.9990 chunk 204 optimal weight: 0.0870 chunk 123 optimal weight: 0.3980 chunk 234 optimal weight: 0.9990 overall best weight: 0.5960 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 15 HIS ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.149392 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3707 r_free = 0.3707 target = 0.133152 restraints weight = 27845.576| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3749 r_free = 0.3749 target = 0.136348 restraints weight = 15828.028| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3778 r_free = 0.3778 target = 0.138558 restraints weight = 10325.434| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.140074 restraints weight = 7390.172| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3812 r_free = 0.3812 target = 0.141159 restraints weight = 5705.375| |-----------------------------------------------------------------------------| r_work (final): 0.3817 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6685 moved from start: 0.1679 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 21054 Z= 0.118 Angle : 0.567 9.764 28588 Z= 0.291 Chirality : 0.040 0.210 3320 Planarity : 0.004 0.061 3509 Dihedral : 13.264 161.944 3125 Min Nonbonded Distance : 2.276 Molprobity Statistics. All-atom Clashscore : 6.37 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.68 % Favored : 93.11 % Rotamer: Outliers : 5.64 % Allowed : 33.41 % Favored : 60.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.07 (0.18), residues: 2469 helix: 1.33 (0.16), residues: 1147 sheet: -0.05 (0.24), residues: 490 loop : -2.02 (0.21), residues: 832 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG C 18 TYR 0.026 0.001 TYR C 274 PHE 0.028 0.001 PHE F 223 TRP 0.009 0.001 TRP G 22 HIS 0.015 0.001 HIS C 267 Details of bonding type rmsd covalent geometry : bond 0.00264 (21048) covalent geometry : angle 0.56679 (28586) SS BOND : bond 0.00082 ( 1) SS BOND : angle 1.01361 ( 2) hydrogen bonds : bond 0.04164 ( 955) hydrogen bonds : angle 3.90840 ( 2766) Misc. bond : bond 0.00109 ( 5) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 482 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 125 poor density : 357 time to evaluate : 0.728 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.6934 (OUTLIER) cc_final: 0.6605 (tt) REVERT: A 57 PHE cc_start: 0.5437 (OUTLIER) cc_final: 0.5197 (p90) REVERT: A 193 MET cc_start: 0.6359 (OUTLIER) cc_final: 0.6078 (ttm) REVERT: A 208 GLN cc_start: 0.7121 (OUTLIER) cc_final: 0.6600 (mp-120) REVERT: B 83 ARG cc_start: 0.6846 (OUTLIER) cc_final: 0.6495 (ttp80) REVERT: C 113 LEU cc_start: 0.8677 (OUTLIER) cc_final: 0.8428 (tt) REVERT: C 172 LYS cc_start: 0.7784 (mmtm) cc_final: 0.7464 (mmtt) REVERT: C 173 MET cc_start: 0.7328 (tpp) cc_final: 0.7114 (mtt) REVERT: C 250 LYS cc_start: 0.8008 (OUTLIER) cc_final: 0.7519 (tmtp) REVERT: D 124 LYS cc_start: 0.6331 (OUTLIER) cc_final: 0.6088 (ttpt) REVERT: D 237 ASP cc_start: 0.5428 (OUTLIER) cc_final: 0.5178 (m-30) REVERT: E 233 CYS cc_start: 0.7633 (OUTLIER) cc_final: 0.7152 (t) REVERT: F 155 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.7254 (ptt180) REVERT: F 267 ILE cc_start: 0.6860 (OUTLIER) cc_final: 0.6128 (mt) REVERT: F 349 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.6944 (tmt) REVERT: G 202 MET cc_start: 0.7237 (tpp) cc_final: 0.7001 (tpp) REVERT: K 92 VAL cc_start: 0.6063 (OUTLIER) cc_final: 0.5850 (p) REVERT: K 96 LYS cc_start: 0.7917 (mtmm) cc_final: 0.7657 (ptmm) REVERT: K 230 ASN cc_start: 0.6685 (t160) cc_final: 0.6393 (t160) REVERT: K 244 ARG cc_start: 0.6392 (mtt90) cc_final: 0.6121 (mtt-85) REVERT: K 489 LEU cc_start: 0.8308 (tt) cc_final: 0.8057 (tp) REVERT: K 535 LYS cc_start: 0.7898 (ttmt) cc_final: 0.7645 (mtmt) outliers start: 125 outliers final: 91 residues processed: 442 average time/residue: 0.1750 time to fit residues: 113.4370 Evaluate side-chains 459 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 354 time to evaluate : 0.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 57 PHE Chi-restraints excluded: chain A residue 193 MET Chi-restraints excluded: chain A residue 208 GLN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 83 ARG Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 111 CYS Chi-restraints excluded: chain B residue 147 PHE Chi-restraints excluded: chain B residue 167 PHE Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 250 LYS Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 274 ILE Chi-restraints excluded: chain D residue 310 LEU Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 233 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 296 LEU Chi-restraints excluded: chain E residue 324 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 108 SER Chi-restraints excluded: chain F residue 117 ARG Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 137 ILE Chi-restraints excluded: chain F residue 155 ARG Chi-restraints excluded: chain F residue 197 GLN Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 267 ILE Chi-restraints excluded: chain F residue 269 HIS Chi-restraints excluded: chain F residue 333 SER Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 98 ILE Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 121 LEU Chi-restraints excluded: chain G residue 131 THR Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 191 GLU Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 92 VAL Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 296 MET Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 334 ARG Chi-restraints excluded: chain K residue 392 VAL Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 567 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 196 optimal weight: 0.6980 chunk 79 optimal weight: 0.9990 chunk 214 optimal weight: 3.9990 chunk 139 optimal weight: 2.9990 chunk 40 optimal weight: 3.9990 chunk 201 optimal weight: 0.6980 chunk 183 optimal weight: 0.8980 chunk 105 optimal weight: 3.9990 chunk 123 optimal weight: 1.9990 chunk 165 optimal weight: 0.0670 chunk 63 optimal weight: 2.9990 overall best weight: 0.6720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 200 HIS C 15 HIS D 318 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3920 r_free = 0.3920 target = 0.149637 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.133600 restraints weight = 27794.392| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3751 r_free = 0.3751 target = 0.136719 restraints weight = 16963.464| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.138706 restraints weight = 11373.564| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.141085 restraints weight = 7579.169| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3809 r_free = 0.3809 target = 0.141251 restraints weight = 5593.710| |-----------------------------------------------------------------------------| r_work (final): 0.3812 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6695 moved from start: 0.1728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 21054 Z= 0.123 Angle : 0.576 10.572 28588 Z= 0.295 Chirality : 0.040 0.210 3320 Planarity : 0.004 0.060 3509 Dihedral : 13.246 160.454 3125 Min Nonbonded Distance : 2.265 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.60 % Favored : 93.20 % Rotamer: Outliers : 5.41 % Allowed : 34.04 % Favored : 60.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.02 (0.18), residues: 2469 helix: 1.34 (0.16), residues: 1148 sheet: 0.02 (0.24), residues: 489 loop : -1.99 (0.21), residues: 832 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 39 TYR 0.028 0.001 TYR C 274 PHE 0.015 0.001 PHE B 36 TRP 0.007 0.001 TRP G 22 HIS 0.014 0.001 HIS C 267 Details of bonding type rmsd covalent geometry : bond 0.00276 (21048) covalent geometry : angle 0.57605 (28586) SS BOND : bond 0.00079 ( 1) SS BOND : angle 0.99919 ( 2) hydrogen bonds : bond 0.04187 ( 955) hydrogen bonds : angle 3.90421 ( 2766) Misc. bond : bond 0.00104 ( 5) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 482 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 362 time to evaluate : 0.639 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.6891 (OUTLIER) cc_final: 0.6542 (tt) REVERT: A 193 MET cc_start: 0.6367 (OUTLIER) cc_final: 0.6083 (ttm) REVERT: A 208 GLN cc_start: 0.7069 (OUTLIER) cc_final: 0.6553 (mp-120) REVERT: A 255 LEU cc_start: 0.7666 (mt) cc_final: 0.7379 (mt) REVERT: B 83 ARG cc_start: 0.6855 (OUTLIER) cc_final: 0.6499 (ttp80) REVERT: C 113 LEU cc_start: 0.8684 (OUTLIER) cc_final: 0.8435 (tt) REVERT: C 172 LYS cc_start: 0.7781 (mmtm) cc_final: 0.7503 (mmtt) REVERT: C 250 LYS cc_start: 0.8033 (OUTLIER) cc_final: 0.7510 (tmtp) REVERT: D 124 LYS cc_start: 0.6333 (OUTLIER) cc_final: 0.6085 (ttpt) REVERT: D 237 ASP cc_start: 0.5468 (OUTLIER) cc_final: 0.5240 (m-30) REVERT: E 202 LYS cc_start: 0.6592 (tmmt) cc_final: 0.6051 (ttmm) REVERT: E 233 CYS cc_start: 0.7620 (OUTLIER) cc_final: 0.7118 (t) REVERT: F 155 ARG cc_start: 0.7731 (OUTLIER) cc_final: 0.7246 (ptt180) REVERT: F 267 ILE cc_start: 0.6858 (OUTLIER) cc_final: 0.6141 (mt) REVERT: F 349 MET cc_start: 0.7936 (OUTLIER) cc_final: 0.6873 (tmt) REVERT: G 202 MET cc_start: 0.7241 (tpp) cc_final: 0.7026 (tpp) REVERT: K 96 LYS cc_start: 0.7940 (mtmm) cc_final: 0.7713 (ptpp) REVERT: K 230 ASN cc_start: 0.6725 (t160) cc_final: 0.6426 (t160) REVERT: K 244 ARG cc_start: 0.6398 (mtt90) cc_final: 0.6094 (mtt-85) REVERT: K 489 LEU cc_start: 0.8302 (tt) cc_final: 0.8068 (tp) REVERT: K 535 LYS cc_start: 0.7849 (ttmt) cc_final: 0.7467 (mttm) outliers start: 120 outliers final: 92 residues processed: 446 average time/residue: 0.1719 time to fit residues: 112.5912 Evaluate side-chains 461 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 357 time to evaluate : 0.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 193 MET Chi-restraints excluded: chain A residue 208 GLN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 83 ARG Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 111 CYS Chi-restraints excluded: chain B residue 147 PHE Chi-restraints excluded: chain B residue 167 PHE Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain C residue 15 HIS Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 104 LYS Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 250 LYS Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 274 ILE Chi-restraints excluded: chain D residue 310 LEU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 73 THR Chi-restraints excluded: chain E residue 112 LEU Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 233 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 296 LEU Chi-restraints excluded: chain E residue 324 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 108 SER Chi-restraints excluded: chain F residue 117 ARG Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain F residue 155 ARG Chi-restraints excluded: chain F residue 171 CYS Chi-restraints excluded: chain F residue 197 GLN Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 267 ILE Chi-restraints excluded: chain F residue 269 HIS Chi-restraints excluded: chain F residue 333 SER Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 131 THR Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 151 SER Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 158 VAL Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 296 MET Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 334 ARG Chi-restraints excluded: chain K residue 392 VAL Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 567 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 54 optimal weight: 5.9990 chunk 206 optimal weight: 0.9990 chunk 76 optimal weight: 4.9990 chunk 85 optimal weight: 0.9990 chunk 63 optimal weight: 0.6980 chunk 34 optimal weight: 0.5980 chunk 118 optimal weight: 0.0670 chunk 117 optimal weight: 0.6980 chunk 203 optimal weight: 1.9990 chunk 220 optimal weight: 0.3980 chunk 68 optimal weight: 5.9990 overall best weight: 0.4918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 15 HIS D 318 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.150263 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.134264 restraints weight = 27809.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3761 r_free = 0.3761 target = 0.137424 restraints weight = 15960.794| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3790 r_free = 0.3790 target = 0.139593 restraints weight = 10454.168| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3807 r_free = 0.3807 target = 0.141016 restraints weight = 7511.804| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.142118 restraints weight = 5811.381| |-----------------------------------------------------------------------------| r_work (final): 0.3828 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6669 moved from start: 0.1812 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 21054 Z= 0.117 Angle : 0.574 10.556 28588 Z= 0.294 Chirality : 0.040 0.200 3320 Planarity : 0.004 0.059 3509 Dihedral : 13.207 158.986 3125 Min Nonbonded Distance : 2.295 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.68 % Favored : 93.16 % Rotamer: Outliers : 4.69 % Allowed : 34.72 % Favored : 60.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.02 (0.18), residues: 2469 helix: 1.39 (0.16), residues: 1142 sheet: 0.04 (0.24), residues: 490 loop : -1.96 (0.21), residues: 837 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG A 39 TYR 0.054 0.001 TYR C 274 PHE 0.031 0.001 PHE F 223 TRP 0.008 0.001 TRP K 161 HIS 0.016 0.001 HIS C 15 Details of bonding type rmsd covalent geometry : bond 0.00262 (21048) covalent geometry : angle 0.57354 (28586) SS BOND : bond 0.00087 ( 1) SS BOND : angle 0.97453 ( 2) hydrogen bonds : bond 0.03934 ( 955) hydrogen bonds : angle 3.88357 ( 2766) Misc. bond : bond 0.00093 ( 5) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4938 Ramachandran restraints generated. 2469 Oldfield, 0 Emsley, 2469 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 456 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 352 time to evaluate : 0.762 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ILE cc_start: 0.6854 (OUTLIER) cc_final: 0.6510 (tt) REVERT: A 193 MET cc_start: 0.6343 (OUTLIER) cc_final: 0.6068 (ttm) REVERT: A 208 GLN cc_start: 0.7031 (OUTLIER) cc_final: 0.6574 (mp-120) REVERT: B 83 ARG cc_start: 0.6817 (OUTLIER) cc_final: 0.6458 (ttp80) REVERT: C 113 LEU cc_start: 0.8679 (OUTLIER) cc_final: 0.8429 (tt) REVERT: C 172 LYS cc_start: 0.7758 (mmtm) cc_final: 0.7475 (mmtt) REVERT: C 250 LYS cc_start: 0.7992 (OUTLIER) cc_final: 0.7471 (tmtp) REVERT: D 124 LYS cc_start: 0.6328 (OUTLIER) cc_final: 0.6073 (ttpt) REVERT: D 237 ASP cc_start: 0.5432 (OUTLIER) cc_final: 0.5174 (m-30) REVERT: E 202 LYS cc_start: 0.6602 (tmmt) cc_final: 0.6049 (ttmm) REVERT: E 233 CYS cc_start: 0.7621 (OUTLIER) cc_final: 0.7124 (t) REVERT: F 349 MET cc_start: 0.7935 (OUTLIER) cc_final: 0.6890 (tmt) REVERT: G 145 PHE cc_start: 0.6252 (OUTLIER) cc_final: 0.5011 (p90) REVERT: G 202 MET cc_start: 0.7232 (tpp) cc_final: 0.7024 (tpp) REVERT: K 96 LYS cc_start: 0.7940 (mtmm) cc_final: 0.7720 (ptpp) REVERT: K 230 ASN cc_start: 0.6673 (t160) cc_final: 0.6374 (t160) REVERT: K 244 ARG cc_start: 0.6386 (mtt90) cc_final: 0.6086 (mtt-85) REVERT: K 489 LEU cc_start: 0.8301 (tt) cc_final: 0.8071 (tp) REVERT: K 535 LYS cc_start: 0.7877 (ttmt) cc_final: 0.7481 (mttm) REVERT: K 572 MET cc_start: 0.4186 (ptm) cc_final: 0.3752 (ptm) outliers start: 104 outliers final: 85 residues processed: 424 average time/residue: 0.1707 time to fit residues: 106.3832 Evaluate side-chains 446 residues out of total 2225 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 350 time to evaluate : 0.706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 ILE Chi-restraints excluded: chain A residue 193 MET Chi-restraints excluded: chain A residue 208 GLN Chi-restraints excluded: chain A residue 259 HIS Chi-restraints excluded: chain B residue 16 SER Chi-restraints excluded: chain B residue 17 LEU Chi-restraints excluded: chain B residue 32 LYS Chi-restraints excluded: chain B residue 83 ARG Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 111 CYS Chi-restraints excluded: chain B residue 167 PHE Chi-restraints excluded: chain B residue 201 LEU Chi-restraints excluded: chain B residue 209 LEU Chi-restraints excluded: chain B residue 217 GLN Chi-restraints excluded: chain B residue 241 VAL Chi-restraints excluded: chain B residue 243 ILE Chi-restraints excluded: chain C residue 52 VAL Chi-restraints excluded: chain C residue 102 LYS Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 170 VAL Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain C residue 247 ASN Chi-restraints excluded: chain C residue 250 LYS Chi-restraints excluded: chain D residue 101 PHE Chi-restraints excluded: chain D residue 124 LYS Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain D residue 213 ASP Chi-restraints excluded: chain D residue 232 LYS Chi-restraints excluded: chain D residue 237 ASP Chi-restraints excluded: chain D residue 274 ILE Chi-restraints excluded: chain D residue 310 LEU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 335 ASP Chi-restraints excluded: chain E residue 35 PHE Chi-restraints excluded: chain E residue 55 ILE Chi-restraints excluded: chain E residue 148 LEU Chi-restraints excluded: chain E residue 158 THR Chi-restraints excluded: chain E residue 168 THR Chi-restraints excluded: chain E residue 171 VAL Chi-restraints excluded: chain E residue 193 CYS Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 217 GLU Chi-restraints excluded: chain E residue 233 CYS Chi-restraints excluded: chain E residue 235 VAL Chi-restraints excluded: chain E residue 263 VAL Chi-restraints excluded: chain E residue 296 LEU Chi-restraints excluded: chain E residue 324 LEU Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 47 LEU Chi-restraints excluded: chain F residue 55 ASP Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 63 PHE Chi-restraints excluded: chain F residue 82 LYS Chi-restraints excluded: chain F residue 84 THR Chi-restraints excluded: chain F residue 108 SER Chi-restraints excluded: chain F residue 117 ARG Chi-restraints excluded: chain F residue 127 LYS Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain F residue 197 GLN Chi-restraints excluded: chain F residue 231 GLN Chi-restraints excluded: chain F residue 267 ILE Chi-restraints excluded: chain F residue 269 HIS Chi-restraints excluded: chain F residue 333 SER Chi-restraints excluded: chain F residue 349 MET Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 68 SER Chi-restraints excluded: chain G residue 114 ILE Chi-restraints excluded: chain G residue 131 THR Chi-restraints excluded: chain G residue 145 PHE Chi-restraints excluded: chain G residue 195 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 244 LYS Chi-restraints excluded: chain G residue 291 VAL Chi-restraints excluded: chain G residue 311 ARG Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 156 ILE Chi-restraints excluded: chain K residue 207 ASN Chi-restraints excluded: chain K residue 224 LEU Chi-restraints excluded: chain K residue 238 THR Chi-restraints excluded: chain K residue 296 MET Chi-restraints excluded: chain K residue 297 LYS Chi-restraints excluded: chain K residue 306 GLU Chi-restraints excluded: chain K residue 334 ARG Chi-restraints excluded: chain K residue 392 VAL Chi-restraints excluded: chain K residue 400 LEU Chi-restraints excluded: chain K residue 425 GLU Chi-restraints excluded: chain K residue 432 LEU Chi-restraints excluded: chain K residue 480 LEU Chi-restraints excluded: chain K residue 490 LEU Chi-restraints excluded: chain K residue 546 LEU Chi-restraints excluded: chain K residue 561 LEU Chi-restraints excluded: chain K residue 567 LEU Chi-restraints excluded: chain K residue 587 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 250 random chunks: chunk 132 optimal weight: 0.0670 chunk 208 optimal weight: 0.9980 chunk 203 optimal weight: 0.5980 chunk 127 optimal weight: 0.8980 chunk 159 optimal weight: 2.9990 chunk 152 optimal weight: 2.9990 chunk 125 optimal weight: 0.1980 chunk 237 optimal weight: 0.9980 chunk 197 optimal weight: 0.9990 chunk 33 optimal weight: 7.9990 chunk 150 optimal weight: 0.5980 overall best weight: 0.4718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 15 HIS D 318 ASN ** K 231 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3935 r_free = 0.3935 target = 0.151298 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.134499 restraints weight = 27946.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.137931 restraints weight = 15517.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3793 r_free = 0.3793 target = 0.140248 restraints weight = 9954.072| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 42)----------------| | r_work = 0.3814 r_free = 0.3814 target = 0.141865 restraints weight = 7059.178| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.142914 restraints weight = 5377.295| |-----------------------------------------------------------------------------| r_work (final): 0.3831 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6662 moved from start: 0.1866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 21054 Z= 0.113 Angle : 0.569 10.434 28588 Z= 0.290 Chirality : 0.040 0.208 3320 Planarity : 0.004 0.060 3509 Dihedral : 13.160 156.013 3125 Min Nonbonded Distance : 2.323 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.44 % Favored : 93.40 % Rotamer: Outliers : 4.60 % Allowed : 34.76 % Favored : 60.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.97 % Cis-general : 0.04 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.12 (0.18), residues: 2469 helix: 1.45 (0.16), residues: 1140 sheet: 0.13 (0.24), residues: 504 loop : -1.94 (0.21), residues: 825 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG A 39 TYR 0.045 0.001 TYR C 274 PHE 0.031 0.001 PHE F 223 TRP 0.008 0.001 TRP K 161 HIS 0.010 0.001 HIS C 267 Details of bonding type rmsd covalent geometry : bond 0.00253 (21048) covalent geometry : angle 0.56896 (28586) SS BOND : bond 0.00086 ( 1) SS BOND : angle 0.93815 ( 2) hydrogen bonds : bond 0.03807 ( 955) hydrogen bonds : angle 3.83969 ( 2766) Misc. bond : bond 0.00090 ( 5) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3390.26 seconds wall clock time: 59 minutes 28.64 seconds (3568.64 seconds total)