Starting phenix.real_space_refine on Thu Mar 5 17:25:08 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7l1s_23117/03_2026/7l1s_23117.cif Found real_map, /net/cci-nas-00/data/ceres_data/7l1s_23117/03_2026/7l1s_23117.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7l1s_23117/03_2026/7l1s_23117.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7l1s_23117/03_2026/7l1s_23117.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7l1s_23117/03_2026/7l1s_23117.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7l1s_23117/03_2026/7l1s_23117.map" } resolution = 3.6 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= 0.005 sd= 0.047 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians P 16 5.49 5 Mg 5 5.21 5 S 78 5.16 5 C 15225 2.51 5 N 4209 2.21 5 O 4643 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 235 residue(s): 0.03s 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: 24176 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 3636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 474, 3636 Classifications: {'peptide': 474} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 451} Chain: "B" Number of atoms: 3643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 475, 3643 Classifications: {'peptide': 475} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 452} Chain: "C" Number of atoms: 3649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 476, 3649 Classifications: {'peptide': 476} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 453} Chain: "D" Number of atoms: 3621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 470, 3621 Classifications: {'peptide': 470} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 446} Chain: "E" Number of atoms: 3622 Number of conformers: 1 Conformer: "" Number of residues, atoms: 470, 3622 Classifications: {'peptide': 470} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 446} Chain: "F" Number of atoms: 3629 Number of conformers: 1 Conformer: "" Number of residues, atoms: 471, 3629 Classifications: {'peptide': 471} Link IDs: {'PCIS': 1, 'PTRANS': 22, 'TRANS': 447} Chain: "G" Number of atoms: 2211 Number of conformers: 1 Conformer: "" Number of residues, atoms: 282, 2211 Classifications: {'peptide': 282} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 271} Chain: "A" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 37 Unusual residues: {' MG': 1, 'ATP': 1, 'PO4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 5.52, per 1000 atoms: 0.23 Number of scatterers: 24176 At special positions: 0 Unit cell: (149.52, 121.8, 128.52, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 78 16.00 P 16 15.00 Mg 5 11.99 O 4643 8.00 N 4209 7.00 C 15225 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.34 Conformation dependent library (CDL) restraints added in 999.3 milliseconds 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5690 Finding SS restraints... Secondary structure from input PDB file: 117 helices and 18 sheets defined 47.9% alpha, 15.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.85 Creating SS restraints... Processing helix chain 'A' and resid 100 through 104 Processing helix chain 'A' and resid 150 through 157 Processing helix chain 'A' and resid 175 through 186 removed outlier: 3.776A pdb=" N THR A 182 " --> pdb=" O VAL A 178 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 215 Processing helix chain 'A' and resid 216 through 219 removed outlier: 3.844A pdb=" N ASP A 219 " --> pdb=" O GLY A 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 216 through 219' Processing helix chain 'A' and resid 231 through 253 removed outlier: 3.745A pdb=" N LEU A 235 " --> pdb=" O PRO A 231 " (cutoff:3.500A) Proline residue: A 239 - end of helix removed outlier: 3.845A pdb=" N TYR A 248 " --> pdb=" O ALA A 244 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N PHE A 249 " --> pdb=" O MET A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 262 through 276 removed outlier: 3.628A pdb=" N GLN A 266 " --> pdb=" O ASP A 262 " (cutoff:3.500A) Processing helix chain 'A' and resid 289 through 300 removed outlier: 3.683A pdb=" N ARG A 300 " --> pdb=" O ARG A 296 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 325 Processing helix chain 'A' and resid 328 through 338 removed outlier: 3.670A pdb=" N SER A 336 " --> pdb=" O THR A 332 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ILE A 337 " --> pdb=" O ASN A 333 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N THR A 338 " --> pdb=" O VAL A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 350 removed outlier: 3.638A pdb=" N PHE A 349 " --> pdb=" O GLN A 345 " (cutoff:3.500A) Processing helix chain 'A' and resid 372 through 397 removed outlier: 5.413A pdb=" N THR A 381 " --> pdb=" O LYS A 377 " (cutoff:3.500A) removed outlier: 4.897A pdb=" N LEU A 382 " --> pdb=" O VAL A 378 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ARG A 383 " --> pdb=" O ALA A 379 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU A 384 " --> pdb=" O GLY A 380 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA A 394 " --> pdb=" O ARG A 390 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N PHE A 395 " --> pdb=" O GLU A 391 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 421 removed outlier: 3.509A pdb=" N ARG A 412 " --> pdb=" O ALA A 408 " (cutoff:3.500A) Processing helix chain 'A' and resid 429 through 443 removed outlier: 3.506A pdb=" N GLN A 433 " --> pdb=" O PRO A 429 " (cutoff:3.500A) Processing helix chain 'A' and resid 444 through 448 removed outlier: 4.092A pdb=" N ASP A 447 " --> pdb=" O PHE A 444 " (cutoff:3.500A) Processing helix chain 'A' and resid 452 through 467 removed outlier: 3.782A pdb=" N TYR A 461 " --> pdb=" O GLU A 457 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU A 462 " --> pdb=" O LYS A 458 " (cutoff:3.500A) Processing helix chain 'A' and resid 468 through 479 removed outlier: 3.881A pdb=" N LEU A 472 " --> pdb=" O GLY A 468 " (cutoff:3.500A) Processing helix chain 'A' and resid 483 through 498 Processing helix chain 'B' and resid 100 through 104 Processing helix chain 'B' and resid 150 through 157 Processing helix chain 'B' and resid 174 through 186 removed outlier: 3.754A pdb=" N ALA B 179 " --> pdb=" O LYS B 175 " (cutoff:3.500A) Processing helix chain 'B' and resid 201 through 215 Processing helix chain 'B' and resid 216 through 219 removed outlier: 3.846A pdb=" N ASP B 219 " --> pdb=" O GLY B 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 216 through 219' Processing helix chain 'B' and resid 231 through 253 removed outlier: 3.921A pdb=" N LEU B 235 " --> pdb=" O PRO B 231 " (cutoff:3.500A) Proline residue: B 239 - end of helix removed outlier: 3.552A pdb=" N VAL B 243 " --> pdb=" O PRO B 239 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N TYR B 248 " --> pdb=" O ALA B 244 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N PHE B 249 " --> pdb=" O MET B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 262 through 278 Processing helix chain 'B' and resid 288 through 299 removed outlier: 4.476A pdb=" N TYR B 292 " --> pdb=" O GLY B 288 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU B 297 " --> pdb=" O LEU B 293 " (cutoff:3.500A) Processing helix chain 'B' and resid 321 through 325 removed outlier: 3.712A pdb=" N GLY B 324 " --> pdb=" O THR B 321 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASP B 325 " --> pdb=" O GLN B 322 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 321 through 325' Processing helix chain 'B' and resid 328 through 338 removed outlier: 3.557A pdb=" N ILE B 337 " --> pdb=" O ASN B 333 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR B 338 " --> pdb=" O VAL B 334 " (cutoff:3.500A) Processing helix chain 'B' and resid 345 through 351 Processing helix chain 'B' and resid 372 through 380 Processing helix chain 'B' and resid 381 through 399 removed outlier: 3.516A pdb=" N GLU B 391 " --> pdb=" O ALA B 387 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N ALA B 394 " --> pdb=" O ARG B 390 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N PHE B 395 " --> pdb=" O GLU B 391 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N PHE B 398 " --> pdb=" O ALA B 394 " (cutoff:3.500A) Processing helix chain 'B' and resid 403 through 421 Processing helix chain 'B' and resid 429 through 441 Processing helix chain 'B' and resid 442 through 443 No H-bonds generated for 'chain 'B' and resid 442 through 443' Processing helix chain 'B' and resid 444 through 448 Processing helix chain 'B' and resid 449 through 467 removed outlier: 4.336A pdb=" N ARG B 454 " --> pdb=" O VAL B 450 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N ARG B 455 " --> pdb=" O GLU B 451 " (cutoff:3.500A) Processing helix chain 'B' and resid 468 through 479 removed outlier: 3.836A pdb=" N LEU B 472 " --> pdb=" O GLY B 468 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ARG B 476 " --> pdb=" O LEU B 472 " (cutoff:3.500A) Processing helix chain 'B' and resid 483 through 498 removed outlier: 3.607A pdb=" N THR B 497 " --> pdb=" O ALA B 493 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 104 Processing helix chain 'C' and resid 150 through 157 Processing helix chain 'C' and resid 174 through 185 removed outlier: 3.564A pdb=" N ALA C 179 " --> pdb=" O LYS C 175 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 215 Processing helix chain 'C' and resid 216 through 219 removed outlier: 3.844A pdb=" N ASP C 219 " --> pdb=" O GLY C 216 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 216 through 219' Processing helix chain 'C' and resid 231 through 253 removed outlier: 3.756A pdb=" N LEU C 235 " --> pdb=" O PRO C 231 " (cutoff:3.500A) Proline residue: C 239 - end of helix removed outlier: 3.846A pdb=" N TYR C 248 " --> pdb=" O ALA C 244 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N PHE C 249 " --> pdb=" O MET C 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 263 through 278 Processing helix chain 'C' and resid 289 through 299 Processing helix chain 'C' and resid 322 through 325 removed outlier: 3.623A pdb=" N ASP C 325 " --> pdb=" O GLN C 322 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 322 through 325' Processing helix chain 'C' and resid 328 through 338 removed outlier: 3.523A pdb=" N ILE C 337 " --> pdb=" O ASN C 333 " (cutoff:3.500A) Processing helix chain 'C' and resid 345 through 350 Processing helix chain 'C' and resid 372 through 379 Processing helix chain 'C' and resid 381 through 397 removed outlier: 3.636A pdb=" N ALA C 387 " --> pdb=" O ARG C 383 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ARG C 390 " --> pdb=" O LEU C 386 " (cutoff:3.500A) Processing helix chain 'C' and resid 403 through 420 Processing helix chain 'C' and resid 429 through 443 Processing helix chain 'C' and resid 444 through 448 removed outlier: 4.011A pdb=" N ASP C 447 " --> pdb=" O PHE C 444 " (cutoff:3.500A) Processing helix chain 'C' and resid 449 through 451 No H-bonds generated for 'chain 'C' and resid 449 through 451' Processing helix chain 'C' and resid 452 through 467 removed outlier: 3.904A pdb=" N LYS C 458 " --> pdb=" O ARG C 454 " (cutoff:3.500A) Processing helix chain 'C' and resid 468 through 479 removed outlier: 3.880A pdb=" N LEU C 472 " --> pdb=" O GLY C 468 " (cutoff:3.500A) Processing helix chain 'C' and resid 483 through 498 Processing helix chain 'D' and resid 88 through 92 Processing helix chain 'D' and resid 139 through 146 Processing helix chain 'D' and resid 163 through 179 removed outlier: 4.096A pdb=" N GLN D 177 " --> pdb=" O HIS D 173 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLU D 178 " --> pdb=" O ASN D 174 " (cutoff:3.500A) Processing helix chain 'D' and resid 191 through 206 removed outlier: 4.012A pdb=" N ASP D 197 " --> pdb=" O ARG D 193 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 209 No H-bonds generated for 'chain 'D' and resid 207 through 209' Processing helix chain 'D' and resid 221 through 242 removed outlier: 4.823A pdb=" N ALA D 229 " --> pdb=" O ARG D 225 " (cutoff:3.500A) removed outlier: 5.075A pdb=" N LEU D 230 " --> pdb=" O MET D 226 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLY D 232 " --> pdb=" O VAL D 228 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N MET D 235 " --> pdb=" O THR D 231 " (cutoff:3.500A) Processing helix chain 'D' and resid 254 through 269 removed outlier: 3.589A pdb=" N THR D 258 " --> pdb=" O ILE D 254 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY D 261 " --> pdb=" O PHE D 257 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N SER D 262 " --> pdb=" O THR D 258 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLU D 263 " --> pdb=" O GLN D 259 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ALA D 266 " --> pdb=" O SER D 262 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N LEU D 267 " --> pdb=" O GLU D 263 " (cutoff:3.500A) Processing helix chain 'D' and resid 280 through 290 Processing helix chain 'D' and resid 315 through 323 removed outlier: 3.916A pdb=" N SER D 323 " --> pdb=" O ALA D 319 " (cutoff:3.500A) Processing helix chain 'D' and resid 332 through 339 Processing helix chain 'D' and resid 355 through 360 Processing helix chain 'D' and resid 360 through 388 removed outlier: 4.149A pdb=" N ASP D 382 " --> pdb=" O LYS D 378 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ILE D 383 " --> pdb=" O GLU D 379 " (cutoff:3.500A) Processing helix chain 'D' and resid 389 through 392 Processing helix chain 'D' and resid 393 through 410 removed outlier: 3.623A pdb=" N ARG D 405 " --> pdb=" O HIS D 401 " (cutoff:3.500A) Processing helix chain 'D' and resid 416 through 422 removed outlier: 4.004A pdb=" N PHE D 420 " --> pdb=" O VAL D 416 " (cutoff:3.500A) Processing helix chain 'D' and resid 429 through 443 Processing helix chain 'D' and resid 449 through 454 removed outlier: 3.986A pdb=" N ARG D 454 " --> pdb=" O ASP D 451 " (cutoff:3.500A) Processing helix chain 'D' and resid 458 through 470 removed outlier: 3.685A pdb=" N VAL D 462 " --> pdb=" O ARG D 458 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLU D 464 " --> pdb=" O GLU D 460 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET D 469 " --> pdb=" O LYS D 465 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 92 Processing helix chain 'E' and resid 139 through 146 Processing helix chain 'E' and resid 163 through 178 removed outlier: 3.557A pdb=" N LEU E 167 " --> pdb=" O GLY E 163 " (cutoff:3.500A) Processing helix chain 'E' and resid 191 through 205 Processing helix chain 'E' and resid 206 through 209 removed outlier: 4.066A pdb=" N SER E 209 " --> pdb=" O GLY E 206 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 206 through 209' Processing helix chain 'E' and resid 221 through 242 removed outlier: 3.650A pdb=" N ARG E 225 " --> pdb=" O PRO E 221 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ALA E 229 " --> pdb=" O ARG E 225 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU E 230 " --> pdb=" O MET E 226 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TYR E 238 " --> pdb=" O THR E 234 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N PHE E 239 " --> pdb=" O MET E 235 " (cutoff:3.500A) Processing helix chain 'E' and resid 253 through 269 removed outlier: 3.970A pdb=" N PHE E 257 " --> pdb=" O ASN E 253 " (cutoff:3.500A) Processing helix chain 'E' and resid 273 through 277 Processing helix chain 'E' and resid 280 through 290 removed outlier: 3.541A pdb=" N GLU E 284 " --> pdb=" O THR E 280 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLN E 287 " --> pdb=" O THR E 283 " (cutoff:3.500A) Processing helix chain 'E' and resid 315 through 323 removed outlier: 3.517A pdb=" N THR E 320 " --> pdb=" O PRO E 316 " (cutoff:3.500A) Processing helix chain 'E' and resid 334 through 339 removed outlier: 3.682A pdb=" N MET E 338 " --> pdb=" O LYS E 334 " (cutoff:3.500A) Processing helix chain 'E' and resid 355 through 360 Processing helix chain 'E' and resid 360 through 387 removed outlier: 3.700A pdb=" N ASP E 382 " --> pdb=" O LYS E 378 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ILE E 383 " --> pdb=" O GLU E 379 " (cutoff:3.500A) Processing helix chain 'E' and resid 388 through 392 Processing helix chain 'E' and resid 393 through 411 Processing helix chain 'E' and resid 429 through 443 Processing helix chain 'E' and resid 449 through 454 Processing helix chain 'E' and resid 458 through 470 removed outlier: 3.848A pdb=" N VAL E 462 " --> pdb=" O ARG E 458 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL E 463 " --> pdb=" O ILE E 459 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET E 469 " --> pdb=" O LYS E 465 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 92 Processing helix chain 'F' and resid 139 through 146 Processing helix chain 'F' and resid 163 through 179 removed outlier: 3.601A pdb=" N LEU F 167 " --> pdb=" O GLY F 163 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N GLN F 177 " --> pdb=" O HIS F 173 " (cutoff:3.500A) Processing helix chain 'F' and resid 191 through 206 removed outlier: 3.795A pdb=" N GLY F 195 " --> pdb=" O ARG F 191 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N HIS F 200 " --> pdb=" O ASN F 196 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 209 No H-bonds generated for 'chain 'F' and resid 207 through 209' Processing helix chain 'F' and resid 221 through 242 removed outlier: 3.729A pdb=" N ARG F 225 " --> pdb=" O PRO F 221 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG F 227 " --> pdb=" O GLY F 223 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ALA F 229 " --> pdb=" O ARG F 225 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LEU F 230 " --> pdb=" O MET F 226 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N MET F 235 " --> pdb=" O THR F 231 " (cutoff:3.500A) Processing helix chain 'F' and resid 254 through 269 removed outlier: 4.130A pdb=" N THR F 258 " --> pdb=" O ILE F 254 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N LEU F 267 " --> pdb=" O GLU F 263 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY F 269 " --> pdb=" O SER F 265 " (cutoff:3.500A) Processing helix chain 'F' and resid 280 through 292 removed outlier: 3.516A pdb=" N LEU F 288 " --> pdb=" O GLU F 284 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ARG F 291 " --> pdb=" O GLN F 287 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ILE F 292 " --> pdb=" O LEU F 288 " (cutoff:3.500A) Processing helix chain 'F' and resid 315 through 323 removed outlier: 4.462A pdb=" N SER F 323 " --> pdb=" O ALA F 319 " (cutoff:3.500A) Processing helix chain 'F' and resid 332 through 339 Processing helix chain 'F' and resid 355 through 360 Processing helix chain 'F' and resid 361 through 388 removed outlier: 4.083A pdb=" N ASP F 382 " --> pdb=" O LYS F 378 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE F 383 " --> pdb=" O GLU F 379 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE F 386 " --> pdb=" O ASP F 382 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU F 387 " --> pdb=" O ILE F 383 " (cutoff:3.500A) Processing helix chain 'F' and resid 394 through 410 Processing helix chain 'F' and resid 414 through 418 removed outlier: 3.504A pdb=" N GLU F 418 " --> pdb=" O HIS F 415 " (cutoff:3.500A) Processing helix chain 'F' and resid 429 through 443 removed outlier: 3.537A pdb=" N LYS F 438 " --> pdb=" O VAL F 434 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N GLU F 439 " --> pdb=" O ARG F 435 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE F 440 " --> pdb=" O GLY F 436 " (cutoff:3.500A) Processing helix chain 'F' and resid 449 through 454 removed outlier: 4.000A pdb=" N ARG F 454 " --> pdb=" O ASP F 451 " (cutoff:3.500A) Processing helix chain 'F' and resid 459 through 470 removed outlier: 3.935A pdb=" N VAL F 463 " --> pdb=" O ILE F 459 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N MET F 469 " --> pdb=" O LYS F 465 " (cutoff:3.500A) Processing helix chain 'G' and resid 7 through 62 removed outlier: 3.630A pdb=" N ARG G 37 " --> pdb=" O SER G 33 " (cutoff:3.500A) Proline residue: G 47 - end of helix Processing helix chain 'G' and resid 93 through 110 removed outlier: 3.985A pdb=" N VAL G 98 " --> pdb=" O TYR G 94 " (cutoff:3.500A) Processing helix chain 'G' and resid 112 through 114 No H-bonds generated for 'chain 'G' and resid 112 through 114' Processing helix chain 'G' and resid 122 through 131 Processing helix chain 'G' and resid 148 through 165 removed outlier: 4.324A pdb=" N ILE G 152 " --> pdb=" O SER G 148 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N GLU G 154 " --> pdb=" O ALA G 150 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ILE G 155 " --> pdb=" O ASP G 151 " (cutoff:3.500A) Processing helix chain 'G' and resid 211 through 287 removed outlier: 3.596A pdb=" N VAL G 218 " --> pdb=" O GLU G 214 " (cutoff:3.500A) Proline residue: G 221 - end of helix removed outlier: 3.522A pdb=" N SER G 264 " --> pdb=" O THR G 260 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 60 through 66 removed outlier: 4.438A pdb=" N GLU A 51 " --> pdb=" O ALA A 63 " (cutoff:3.500A) removed outlier: 7.437A pdb=" N LEU A 52 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 5.590A pdb=" N VAL A 31 " --> pdb=" O HIS A 42 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N HIS A 42 " --> pdb=" O VAL A 31 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N GLN A 33 " --> pdb=" O ARG A 40 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N GLY A 72 " --> pdb=" O LEU A 64 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N GLU E 75 " --> pdb=" O GLN E 33 " (cutoff:3.500A) removed outlier: 5.020A pdb=" N GLN E 33 " --> pdb=" O GLU E 75 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N ARG E 60 " --> pdb=" O ALA E 51 " (cutoff:3.500A) removed outlier: 5.033A pdb=" N HIS E 53 " --> pdb=" O THR E 58 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N THR E 58 " --> pdb=" O HIS E 53 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N VAL E 13 " --> pdb=" O VAL E 9 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N VAL E 9 " --> pdb=" O VAL E 13 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N ASP E 15 " --> pdb=" O ILE E 7 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 96 through 99 Processing sheet with id=AA3, first strand: chain 'A' and resid 107 through 108 removed outlier: 6.620A pdb=" N VAL A 108 " --> pdb=" O THR A 225 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N SER A 193 " --> pdb=" O ILE A 222 " (cutoff:3.500A) removed outlier: 8.296A pdb=" N VAL A 224 " --> pdb=" O SER A 193 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N TYR A 195 " --> pdb=" O VAL A 224 " (cutoff:3.500A) removed outlier: 7.859A pdb=" N ALA A 226 " --> pdb=" O TYR A 195 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ALA A 197 " --> pdb=" O ALA A 226 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N LEU A 166 " --> pdb=" O ILE A 342 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 28 through 34 removed outlier: 6.820A pdb=" N ARG B 40 " --> pdb=" O ILE B 32 " (cutoff:3.500A) removed outlier: 5.010A pdb=" N VAL B 34 " --> pdb=" O ILE B 38 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ILE B 38 " --> pdb=" O VAL B 34 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N ASN B 70 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N LEU B 66 " --> pdb=" O ASN B 70 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N GLY B 72 " --> pdb=" O LEU B 64 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N GLU B 51 " --> pdb=" O ALA B 63 " (cutoff:3.500A) removed outlier: 7.693A pdb=" N LEU B 52 " --> pdb=" O THR B 91 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL B 88 " --> pdb=" O GLY B 29 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 96 through 99 Processing sheet with id=AA6, first strand: chain 'B' and resid 107 through 108 removed outlier: 7.079A pdb=" N VAL B 108 " --> pdb=" O THR B 225 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N SER B 193 " --> pdb=" O ILE B 222 " (cutoff:3.500A) removed outlier: 8.199A pdb=" N VAL B 224 " --> pdb=" O SER B 193 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N TYR B 195 " --> pdb=" O VAL B 224 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N ALA B 226 " --> pdb=" O TYR B 195 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N ALA B 197 " --> pdb=" O ALA B 226 " (cutoff:3.500A) removed outlier: 8.389A pdb=" N LEU B 316 " --> pdb=" O VAL B 256 " (cutoff:3.500A) removed outlier: 7.071A pdb=" N VAL B 258 " --> pdb=" O LEU B 316 " (cutoff:3.500A) removed outlier: 7.964A pdb=" N PHE B 318 " --> pdb=" O VAL B 258 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N TYR B 260 " --> pdb=" O PHE B 318 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N LEU B 166 " --> pdb=" O GLY B 340 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 28 through 35 removed outlier: 6.670A pdb=" N ARG C 40 " --> pdb=" O ILE C 32 " (cutoff:3.500A) removed outlier: 4.601A pdb=" N VAL C 34 " --> pdb=" O ILE C 38 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N ILE C 38 " --> pdb=" O VAL C 34 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N GLY C 72 " --> pdb=" O LEU C 64 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ALA C 63 " --> pdb=" O GLU C 51 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLU C 51 " --> pdb=" O ALA C 63 " (cutoff:3.500A) removed outlier: 7.535A pdb=" N LEU C 52 " --> pdb=" O THR C 91 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 96 through 99 Processing sheet with id=AA9, first strand: chain 'C' and resid 107 through 108 removed outlier: 8.361A pdb=" N LEU C 316 " --> pdb=" O VAL C 256 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL C 258 " --> pdb=" O LEU C 316 " (cutoff:3.500A) removed outlier: 7.993A pdb=" N PHE C 318 " --> pdb=" O VAL C 258 " (cutoff:3.500A) removed outlier: 7.260A pdb=" N TYR C 260 " --> pdb=" O PHE C 318 " (cutoff:3.500A) removed outlier: 8.707A pdb=" N GLU C 320 " --> pdb=" O TYR C 260 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 5 through 10 removed outlier: 6.727A pdb=" N ASP D 15 " --> pdb=" O ILE D 7 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N VAL D 9 " --> pdb=" O VAL D 13 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N VAL D 13 " --> pdb=" O VAL D 9 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N THR D 58 " --> pdb=" O HIS D 53 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N HIS D 53 " --> pdb=" O THR D 58 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N ARG D 60 " --> pdb=" O ALA D 51 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASN D 28 " --> pdb=" O VAL D 50 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N ALA D 29 " --> pdb=" O THR D 79 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N THR D 79 " --> pdb=" O ALA D 29 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 84 through 86 Processing sheet with id=AB3, first strand: chain 'D' and resid 95 through 96 removed outlier: 3.502A pdb=" N PHE D 215 " --> pdb=" O PHE D 96 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N VAL D 247 " --> pdb=" O THR D 301 " (cutoff:3.500A) removed outlier: 7.970A pdb=" N ILE D 303 " --> pdb=" O VAL D 247 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N LEU D 249 " --> pdb=" O ILE D 303 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N ALA D 305 " --> pdb=" O LEU D 249 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N ILE D 251 " --> pdb=" O ALA D 305 " (cutoff:3.500A) removed outlier: 8.873A pdb=" N TYR D 307 " --> pdb=" O ILE D 251 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N LYS D 153 " --> pdb=" O ALA D 327 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N THR D 329 " --> pdb=" O LYS D 153 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N GLY D 155 " --> pdb=" O THR D 329 " (cutoff:3.500A) removed outlier: 7.628A pdb=" N LEU D 331 " --> pdb=" O GLY D 155 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N PHE D 157 " --> pdb=" O LEU D 331 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 84 through 86 Processing sheet with id=AB5, first strand: chain 'E' and resid 95 through 96 removed outlier: 6.836A pdb=" N SER E 183 " --> pdb=" O ALA E 212 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N VAL E 214 " --> pdb=" O SER E 183 " (cutoff:3.500A) removed outlier: 6.356A pdb=" N PHE E 185 " --> pdb=" O VAL E 214 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N GLY E 216 " --> pdb=" O PHE E 185 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N GLY E 187 " --> pdb=" O GLY E 216 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ALA E 305 " --> pdb=" O ILE E 251 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N LYS E 153 " --> pdb=" O ALA E 327 " (cutoff:3.500A) removed outlier: 8.175A pdb=" N THR E 329 " --> pdb=" O LYS E 153 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N GLY E 155 " --> pdb=" O THR E 329 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 4 through 10 removed outlier: 6.709A pdb=" N ASP F 15 " --> pdb=" O ILE F 7 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N VAL F 9 " --> pdb=" O VAL F 13 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N VAL F 13 " --> pdb=" O VAL F 9 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N THR F 58 " --> pdb=" O LEU F 54 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N ILE F 62 " --> pdb=" O VAL F 50 " (cutoff:3.500A) removed outlier: 5.295A pdb=" N VAL F 50 " --> pdb=" O ILE F 62 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N GLN F 33 " --> pdb=" O GLU F 75 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N GLU F 75 " --> pdb=" O GLN F 33 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 84 through 86 Processing sheet with id=AB8, first strand: chain 'F' and resid 95 through 96 Processing sheet with id=AB9, first strand: chain 'G' and resid 138 through 140 removed outlier: 4.054A pdb=" N LEU G 138 " --> pdb=" O ILE G 118 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N THR G 79 " --> pdb=" O ALA G 117 " (cutoff:3.500A) removed outlier: 8.200A pdb=" N ILE G 119 " --> pdb=" O THR G 79 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N TYR G 81 " --> pdb=" O ILE G 119 " (cutoff:3.500A) removed outlier: 7.826A pdb=" N ILE G 121 " --> pdb=" O TYR G 81 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N VAL G 83 " --> pdb=" O ILE G 121 " (cutoff:3.500A) removed outlier: 5.306A pdb=" N ASN G 176 " --> pdb=" O ILE G 84 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N LEU G 171 " --> pdb=" O LEU G 191 " (cutoff:3.500A) 1153 hydrogen bonds defined for protein. 3315 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 4.48 Time building geometry restraints manager: 2.97 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 4304 1.31 - 1.44: 5752 1.44 - 1.57: 14341 1.57 - 1.69: 28 1.69 - 1.82: 154 Bond restraints: 24579 Sorted by residual: bond pdb=" C PRO A 280 " pdb=" O PRO A 280 " ideal model delta sigma weight residual 1.243 1.198 0.045 8.50e-03 1.38e+04 2.81e+01 bond pdb=" C PRO C 280 " pdb=" O PRO C 280 " ideal model delta sigma weight residual 1.240 1.185 0.055 1.12e-02 7.97e+03 2.43e+01 bond pdb=" O5' ATP B 600 " pdb=" PA ATP B 600 " ideal model delta sigma weight residual 1.579 1.631 -0.052 1.10e-02 8.26e+03 2.21e+01 bond pdb=" O5' ATP F 500 " pdb=" PA ATP F 500 " ideal model delta sigma weight residual 1.579 1.626 -0.047 1.10e-02 8.26e+03 1.81e+01 bond pdb=" CZ ARG E 60 " pdb=" NH1 ARG E 60 " ideal model delta sigma weight residual 1.323 1.265 0.058 1.40e-02 5.10e+03 1.73e+01 ... (remaining 24574 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.55: 31378 3.55 - 7.09: 1882 7.09 - 10.64: 53 10.64 - 14.18: 9 14.18 - 17.73: 3 Bond angle restraints: 33325 Sorted by residual: angle pdb=" PB ATP F 500 " pdb=" O3B ATP F 500 " pdb=" PG ATP F 500 " ideal model delta sigma weight residual 139.87 122.14 17.73 1.00e+00 1.00e+00 3.14e+02 angle pdb=" PB ATP B 600 " pdb=" O3B ATP B 600 " pdb=" PG ATP B 600 " ideal model delta sigma weight residual 139.87 122.99 16.88 1.00e+00 1.00e+00 2.85e+02 angle pdb=" PA ATP F 500 " pdb=" O3A ATP F 500 " pdb=" PB ATP F 500 " ideal model delta sigma weight residual 136.83 121.41 15.42 1.00e+00 1.00e+00 2.38e+02 angle pdb=" PA ATP B 600 " pdb=" O3A ATP B 600 " pdb=" PB ATP B 600 " ideal model delta sigma weight residual 136.83 123.61 13.22 1.00e+00 1.00e+00 1.75e+02 angle pdb=" PB ATP C 600 " pdb=" O3B ATP C 600 " pdb=" PG ATP C 600 " ideal model delta sigma weight residual 139.87 127.91 11.96 1.00e+00 1.00e+00 1.43e+02 ... (remaining 33320 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 13570 17.98 - 35.97: 1103 35.97 - 53.95: 270 53.95 - 71.93: 73 71.93 - 89.91: 17 Dihedral angle restraints: 15033 sinusoidal: 6141 harmonic: 8892 Sorted by residual: dihedral pdb=" C ARG A 283 " pdb=" N ARG A 283 " pdb=" CA ARG A 283 " pdb=" CB ARG A 283 " ideal model delta harmonic sigma weight residual -122.60 -143.42 20.82 0 2.50e+00 1.60e-01 6.93e+01 dihedral pdb=" C GLN A 172 " pdb=" N GLN A 172 " pdb=" CA GLN A 172 " pdb=" CB GLN A 172 " ideal model delta harmonic sigma weight residual -122.60 -141.83 19.23 0 2.50e+00 1.60e-01 5.91e+01 dihedral pdb=" N ARG A 283 " pdb=" C ARG A 283 " pdb=" CA ARG A 283 " pdb=" CB ARG A 283 " ideal model delta harmonic sigma weight residual 122.80 141.99 -19.19 0 2.50e+00 1.60e-01 5.89e+01 ... (remaining 15030 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.160: 3267 0.160 - 0.320: 516 0.320 - 0.480: 47 0.480 - 0.640: 3 0.640 - 0.800: 3 Chirality restraints: 3836 Sorted by residual: chirality pdb=" CA ARG A 283 " pdb=" N ARG A 283 " pdb=" C ARG A 283 " pdb=" CB ARG A 283 " both_signs ideal model delta sigma weight residual False 2.51 1.71 0.80 2.00e-01 2.50e+01 1.60e+01 chirality pdb=" CA GLN A 172 " pdb=" N GLN A 172 " pdb=" C GLN A 172 " pdb=" CB GLN A 172 " both_signs ideal model delta sigma weight residual False 2.51 1.78 0.73 2.00e-01 2.50e+01 1.32e+01 chirality pdb=" CA HIS G 110 " pdb=" N HIS G 110 " pdb=" C HIS G 110 " pdb=" CB HIS G 110 " both_signs ideal model delta sigma weight residual False 2.51 1.79 0.72 2.00e-01 2.50e+01 1.28e+01 ... (remaining 3833 not shown) Planarity restraints: 4348 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' ATP F 500 " -0.202 2.00e-02 2.50e+03 8.15e-02 1.83e+02 pdb=" C2 ATP F 500 " 0.033 2.00e-02 2.50e+03 pdb=" C4 ATP F 500 " 0.071 2.00e-02 2.50e+03 pdb=" C5 ATP F 500 " 0.020 2.00e-02 2.50e+03 pdb=" C6 ATP F 500 " -0.031 2.00e-02 2.50e+03 pdb=" C8 ATP F 500 " 0.077 2.00e-02 2.50e+03 pdb=" N1 ATP F 500 " -0.013 2.00e-02 2.50e+03 pdb=" N3 ATP F 500 " 0.047 2.00e-02 2.50e+03 pdb=" N6 ATP F 500 " -0.097 2.00e-02 2.50e+03 pdb=" N7 ATP F 500 " 0.012 2.00e-02 2.50e+03 pdb=" N9 ATP F 500 " 0.083 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 220 " 0.101 2.00e-02 2.50e+03 6.29e-02 7.91e+01 pdb=" CG TYR A 220 " -0.001 2.00e-02 2.50e+03 pdb=" CD1 TYR A 220 " -0.041 2.00e-02 2.50e+03 pdb=" CD2 TYR A 220 " -0.073 2.00e-02 2.50e+03 pdb=" CE1 TYR A 220 " -0.052 2.00e-02 2.50e+03 pdb=" CE2 TYR A 220 " -0.030 2.00e-02 2.50e+03 pdb=" CZ TYR A 220 " -0.009 2.00e-02 2.50e+03 pdb=" OH TYR A 220 " 0.104 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS E 173 " -0.096 2.00e-02 2.50e+03 7.19e-02 7.75e+01 pdb=" CG HIS E 173 " 0.116 2.00e-02 2.50e+03 pdb=" ND1 HIS E 173 " 0.037 2.00e-02 2.50e+03 pdb=" CD2 HIS E 173 " 0.043 2.00e-02 2.50e+03 pdb=" CE1 HIS E 173 " -0.047 2.00e-02 2.50e+03 pdb=" NE2 HIS E 173 " -0.053 2.00e-02 2.50e+03 ... (remaining 4345 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 165 2.59 - 3.17: 20145 3.17 - 3.74: 34776 3.74 - 4.32: 50226 4.32 - 4.90: 82176 Nonbonded interactions: 187488 Sorted by model distance: nonbonded pdb=" O1A ATP A 601 " pdb="MG MG A 602 " model vdw 2.011 2.170 nonbonded pdb=" O2G ATP C 600 " pdb="MG MG C 601 " model vdw 2.043 2.170 nonbonded pdb=" OG1 THR C 176 " pdb="MG MG C 601 " model vdw 2.055 2.170 nonbonded pdb=" OG1 THR D 165 " pdb="MG MG D 501 " model vdw 2.068 2.170 nonbonded pdb=" O1G ATP D 500 " pdb="MG MG D 501 " model vdw 2.074 2.170 ... (remaining 187483 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 27 through 499) selection = (chain 'B' and resid 27 through 499) selection = (chain 'C' and resid 27 through 499) } ncs_group { reference = (chain 'D' and resid 2 through 470) selection = (chain 'E' and resid 2 through 470) selection = (chain 'F' and resid 2 through 470) } 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: 1.060 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.010 Extract box with map and model: 0.330 Check model and map are aligned: 0.050 Set scattering table: 0.050 Process input model: 22.620 Find NCS groups from input model: 0.440 Set up NCS constraints: 0.050 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:1.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 26.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6853 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 : 0.011 0.084 24579 Z= 0.713 Angle : 1.811 17.731 33325 Z= 1.258 Chirality : 0.117 0.800 3836 Planarity : 0.011 0.128 4348 Dihedral : 14.867 89.912 9343 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 4.65 Ramachandran Plot: Outliers : 0.16 % Allowed : 3.29 % Favored : 96.55 % Rotamer: Outliers : 4.07 % Allowed : 9.81 % Favored : 86.12 % Cbeta Deviations : 1.30 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: -0.43 (0.14), residues: 3104 helix: 0.11 (0.14), residues: 1210 sheet: 0.26 (0.23), residues: 469 loop : -0.72 (0.16), residues: 1425 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.080 0.004 ARG C 90 TYR 0.104 0.012 TYR A 220 PHE 0.080 0.010 PHE A 395 HIS 0.025 0.004 HIS D 324 Details of bonding type rmsd covalent geometry : bond 0.01139 (24579) covalent geometry : angle 1.81108 (33325) hydrogen bonds : bond 0.24781 ( 1153) hydrogen bonds : angle 8.15331 ( 3315) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1301 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 104 poor density : 1197 time to evaluate : 0.813 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6817 (m-30) cc_final: 0.6403 (m-30) REVERT: A 47 VAL cc_start: 0.8176 (OUTLIER) cc_final: 0.7908 (m) REVERT: A 48 MET cc_start: 0.7816 (mtm) cc_final: 0.6832 (mtm) REVERT: A 53 VAL cc_start: 0.7915 (p) cc_final: 0.7504 (p) REVERT: A 65 ASN cc_start: 0.6833 (OUTLIER) cc_final: 0.6450 (t0) REVERT: A 67 GLU cc_start: 0.6998 (mm-30) cc_final: 0.6699 (mm-30) REVERT: A 83 LYS cc_start: 0.7838 (mttt) cc_final: 0.7418 (mttt) REVERT: A 87 GLU cc_start: 0.7303 (pt0) cc_final: 0.6962 (pt0) REVERT: A 93 ARG cc_start: 0.7227 (ptt180) cc_final: 0.7001 (ptt180) REVERT: A 109 ASN cc_start: 0.7962 (t0) cc_final: 0.7351 (t0) REVERT: A 111 LEU cc_start: 0.7708 (mt) cc_final: 0.7377 (mt) REVERT: A 113 GLN cc_start: 0.7631 (mt0) cc_final: 0.6910 (mt0) REVERT: A 134 PRO cc_start: 0.7656 (Cg_exo) cc_final: 0.6498 (Cg_endo) REVERT: A 137 MET cc_start: 0.7489 (mmm) cc_final: 0.7242 (mmm) REVERT: A 139 ARG cc_start: 0.7552 (mtt-85) cc_final: 0.6728 (mtp85) REVERT: A 146 LEU cc_start: 0.8453 (tp) cc_final: 0.8253 (tp) REVERT: A 173 THR cc_start: 0.7883 (m) cc_final: 0.7608 (p) REVERT: A 176 THR cc_start: 0.7402 (m) cc_final: 0.7155 (p) REVERT: A 185 ASN cc_start: 0.8464 (t0) cc_final: 0.7533 (t0) REVERT: A 186 GLN cc_start: 0.7950 (mm110) cc_final: 0.7502 (mm110) REVERT: A 191 MET cc_start: 0.7536 (tpp) cc_final: 0.6885 (tpp) REVERT: A 195 TYR cc_start: 0.6983 (t80) cc_final: 0.6729 (t80) REVERT: A 205 VAL cc_start: 0.7952 (t) cc_final: 0.7729 (p) REVERT: A 207 THR cc_start: 0.8759 (m) cc_final: 0.8558 (p) REVERT: A 209 VAL cc_start: 0.8431 (t) cc_final: 0.8068 (p) REVERT: A 210 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7677 (mm-30) REVERT: A 213 ARG cc_start: 0.8081 (ttm110) cc_final: 0.7630 (ttm110) REVERT: A 224 VAL cc_start: 0.7384 (t) cc_final: 0.7116 (p) REVERT: A 245 MET cc_start: 0.7533 (mtt) cc_final: 0.7068 (mtt) REVERT: A 252 LYS cc_start: 0.8057 (mtpp) cc_final: 0.7736 (ptmt) REVERT: A 266 GLN cc_start: 0.8366 (tt0) cc_final: 0.8114 (tm-30) REVERT: A 271 ARG cc_start: 0.8304 (ttp-170) cc_final: 0.8096 (ttp-110) REVERT: A 272 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7995 (mt-10) REVERT: A 273 LEU cc_start: 0.7955 (OUTLIER) cc_final: 0.7658 (tt) REVERT: A 279 ARG cc_start: 0.7961 (mtt180) cc_final: 0.7633 (mtt-85) REVERT: A 284 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6549 (mp0) REVERT: A 286 TYR cc_start: 0.8015 (m-80) cc_final: 0.7034 (m-80) REVERT: A 296 ARG cc_start: 0.8135 (mtm180) cc_final: 0.7610 (ttm-80) REVERT: A 314 THR cc_start: 0.7628 (OUTLIER) cc_final: 0.7080 (m) REVERT: A 319 VAL cc_start: 0.7359 (t) cc_final: 0.6703 (m) REVERT: A 341 GLN cc_start: 0.6722 (pm20) cc_final: 0.5672 (pm20) REVERT: A 343 PHE cc_start: 0.7041 (t80) cc_final: 0.6766 (t80) REVERT: A 354 ARG cc_start: 0.7129 (mtt90) cc_final: 0.6457 (mtt90) REVERT: A 363 VAL cc_start: 0.7299 (m) cc_final: 0.6839 (p) REVERT: A 365 ARG cc_start: 0.7488 (mmt-90) cc_final: 0.7091 (mmt90) REVERT: A 377 LYS cc_start: 0.8178 (tttp) cc_final: 0.7922 (tttp) REVERT: A 391 GLU cc_start: 0.7603 (tp30) cc_final: 0.7090 (tp30) REVERT: A 397 GLN cc_start: 0.7642 (OUTLIER) cc_final: 0.7381 (pt0) REVERT: A 412 ARG cc_start: 0.7831 (tpp80) cc_final: 0.6496 (tpp80) REVERT: A 418 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7478 (mt-10) REVERT: A 420 LEU cc_start: 0.7828 (mt) cc_final: 0.7606 (mt) REVERT: A 423 ASP cc_start: 0.7407 (p0) cc_final: 0.7076 (p0) REVERT: A 425 HIS cc_start: 0.7926 (m-70) cc_final: 0.7711 (m-70) REVERT: A 440 LEU cc_start: 0.8448 (tp) cc_final: 0.7663 (tp) REVERT: A 450 VAL cc_start: 0.7631 (t) cc_final: 0.7102 (t) REVERT: A 452 ASP cc_start: 0.7934 (p0) cc_final: 0.7012 (p0) REVERT: A 455 ARG cc_start: 0.8405 (ttp80) cc_final: 0.7952 (ttp-110) REVERT: A 460 PHE cc_start: 0.8118 (t80) cc_final: 0.7780 (t80) REVERT: A 476 ARG cc_start: 0.8154 (mtt180) cc_final: 0.7535 (mtm-85) REVERT: B 33 GLN cc_start: 0.7358 (mt0) cc_final: 0.6945 (mt0) REVERT: B 48 MET cc_start: 0.7363 (mtm) cc_final: 0.6774 (mtm) REVERT: B 51 GLU cc_start: 0.6872 (tt0) cc_final: 0.5959 (tt0) REVERT: B 52 LEU cc_start: 0.8185 (mt) cc_final: 0.7972 (mt) REVERT: B 53 VAL cc_start: 0.8158 (p) cc_final: 0.7843 (p) REVERT: B 54 GLU cc_start: 0.7269 (pt0) cc_final: 0.6915 (pt0) REVERT: B 55 PHE cc_start: 0.8133 (m-80) cc_final: 0.7750 (m-80) REVERT: B 60 MET cc_start: 0.6975 (mmt) cc_final: 0.6690 (mmt) REVERT: B 83 LYS cc_start: 0.7857 (mttt) cc_final: 0.7603 (mttt) REVERT: B 94 ILE cc_start: 0.8243 (mm) cc_final: 0.7548 (mm) REVERT: B 96 GLU cc_start: 0.7353 (mt-10) cc_final: 0.6810 (mt-10) REVERT: B 139 ARG cc_start: 0.6878 (mtt-85) cc_final: 0.6204 (mtt-85) REVERT: B 140 ARG cc_start: 0.6845 (OUTLIER) cc_final: 0.6032 (ttt-90) REVERT: B 141 SER cc_start: 0.7883 (OUTLIER) cc_final: 0.7327 (t) REVERT: B 144 GLU cc_start: 0.7238 (pt0) cc_final: 0.6666 (pt0) REVERT: B 150 ILE cc_start: 0.7569 (mt) cc_final: 0.7285 (mp) REVERT: B 164 ARG cc_start: 0.7044 (mtm180) cc_final: 0.6725 (mtm180) REVERT: B 165 GLU cc_start: 0.6649 (tp30) cc_final: 0.6148 (tp30) REVERT: B 166 LEU cc_start: 0.7729 (tp) cc_final: 0.7510 (tp) REVERT: B 191 MET cc_start: 0.6260 (tpp) cc_final: 0.6040 (tpp) REVERT: B 192 ILE cc_start: 0.7601 (mt) cc_final: 0.7208 (mm) REVERT: B 206 ARG cc_start: 0.7819 (ttt180) cc_final: 0.7055 (tpp80) REVERT: B 210 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7518 (mm-30) REVERT: B 240 TYR cc_start: 0.7928 (m-80) cc_final: 0.7725 (m-80) REVERT: B 247 GLU cc_start: 0.7769 (pt0) cc_final: 0.7465 (pt0) REVERT: B 250 MET cc_start: 0.7754 (ttp) cc_final: 0.7041 (ttp) REVERT: B 252 LYS cc_start: 0.8629 (mtpp) cc_final: 0.8111 (mtmm) REVERT: B 255 HIS cc_start: 0.6028 (m90) cc_final: 0.5697 (m90) REVERT: B 265 LYS cc_start: 0.8320 (mttp) cc_final: 0.7968 (mttp) REVERT: B 266 GLN cc_start: 0.7993 (tt0) cc_final: 0.7793 (tt0) REVERT: B 272 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7909 (mt-10) REVERT: B 286 TYR cc_start: 0.7977 (m-80) cc_final: 0.7659 (m-80) REVERT: B 292 TYR cc_start: 0.7892 (t80) cc_final: 0.7586 (t80) REVERT: B 293 LEU cc_start: 0.8122 (tp) cc_final: 0.7827 (tp) REVERT: B 298 LEU cc_start: 0.8581 (mt) cc_final: 0.8364 (mt) REVERT: B 299 GLU cc_start: 0.8216 (mm-30) cc_final: 0.7655 (mm-30) REVERT: B 300 ARG cc_start: 0.7936 (mtt180) cc_final: 0.7584 (mtt180) REVERT: B 303 LYS cc_start: 0.8015 (tmtm) cc_final: 0.7437 (tmtm) REVERT: B 313 LEU cc_start: 0.8528 (tp) cc_final: 0.7768 (tp) REVERT: B 322 GLN cc_start: 0.7267 (mm-40) cc_final: 0.7041 (mm-40) REVERT: B 343 PHE cc_start: 0.7873 (t80) cc_final: 0.7621 (t80) REVERT: B 375 MET cc_start: 0.7348 (OUTLIER) cc_final: 0.7132 (tpp) REVERT: B 377 LYS cc_start: 0.8407 (tttp) cc_final: 0.7872 (tttp) REVERT: B 407 GLN cc_start: 0.7920 (mt0) cc_final: 0.7630 (mt0) REVERT: B 409 LYS cc_start: 0.8784 (tptt) cc_final: 0.8155 (tptt) REVERT: B 410 LEU cc_start: 0.8722 (mt) cc_final: 0.8518 (mt) REVERT: B 421 LYS cc_start: 0.7924 (mttt) cc_final: 0.7458 (mttt) REVERT: B 422 GLN cc_start: 0.7478 (tt0) cc_final: 0.7181 (tt0) REVERT: C 33 GLN cc_start: 0.6484 (mt0) cc_final: 0.6222 (mt0) REVERT: C 34 VAL cc_start: 0.7636 (OUTLIER) cc_final: 0.7381 (p) REVERT: C 59 VAL cc_start: 0.6850 (t) cc_final: 0.6315 (t) REVERT: C 68 GLU cc_start: 0.7616 (tt0) cc_final: 0.7310 (tt0) REVERT: C 95 MET cc_start: 0.6953 (tpt) cc_final: 0.6627 (tpt) REVERT: C 96 GLU cc_start: 0.6764 (mt-10) cc_final: 0.6362 (mt-10) REVERT: C 107 VAL cc_start: 0.7562 (t) cc_final: 0.7140 (m) REVERT: C 127 ARG cc_start: 0.6925 (mtp85) cc_final: 0.6426 (mtp85) REVERT: C 132 ARG cc_start: 0.7387 (mtt-85) cc_final: 0.6846 (mtt-85) REVERT: C 200 GLN cc_start: 0.7014 (mm-40) cc_final: 0.6234 (mm-40) REVERT: C 201 LYS cc_start: 0.7767 (ttpt) cc_final: 0.7437 (ttpt) REVERT: C 240 TYR cc_start: 0.8046 (m-80) cc_final: 0.7401 (m-80) REVERT: C 245 MET cc_start: 0.7825 (mtt) cc_final: 0.7445 (mtt) REVERT: C 247 GLU cc_start: 0.7845 (pt0) cc_final: 0.7361 (pt0) REVERT: C 250 MET cc_start: 0.7854 (ttp) cc_final: 0.7248 (ttp) REVERT: C 263 LEU cc_start: 0.7970 (mt) cc_final: 0.7620 (mt) REVERT: C 266 GLN cc_start: 0.8043 (tt0) cc_final: 0.7813 (tt0) REVERT: C 271 ARG cc_start: 0.8133 (ttp-170) cc_final: 0.7740 (ptp-110) REVERT: C 272 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7233 (mt-10) REVERT: C 276 LEU cc_start: 0.8576 (mt) cc_final: 0.8301 (mt) REVERT: C 277 LEU cc_start: 0.8673 (mt) cc_final: 0.8411 (mt) REVERT: C 283 ARG cc_start: 0.7350 (ttm170) cc_final: 0.7120 (ttm170) REVERT: C 284 GLU cc_start: 0.7499 (mm-30) cc_final: 0.6939 (mm-30) REVERT: C 300 ARG cc_start: 0.7028 (mtt180) cc_final: 0.6668 (mtt90) REVERT: C 313 LEU cc_start: 0.7737 (tp) cc_final: 0.6845 (tp) REVERT: C 333 ASN cc_start: 0.8419 (m-40) cc_final: 0.7997 (m110) REVERT: C 349 PHE cc_start: 0.7385 (t80) cc_final: 0.7167 (t80) REVERT: C 361 LEU cc_start: 0.8515 (mp) cc_final: 0.8100 (mp) REVERT: C 373 LYS cc_start: 0.8062 (ttpp) cc_final: 0.7787 (ttpp) REVERT: C 377 LYS cc_start: 0.8220 (tttp) cc_final: 0.7797 (tttp) REVERT: C 383 ARG cc_start: 0.7587 (ttt-90) cc_final: 0.7015 (ttp80) REVERT: C 395 PHE cc_start: 0.7932 (t80) cc_final: 0.7491 (t80) REVERT: C 407 GLN cc_start: 0.8383 (mt0) cc_final: 0.7972 (mt0) REVERT: C 409 LYS cc_start: 0.8171 (tptt) cc_final: 0.7691 (tptt) REVERT: C 418 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7422 (mm-30) REVERT: C 423 ASP cc_start: 0.7438 (p0) cc_final: 0.7155 (p0) REVERT: C 433 GLN cc_start: 0.8218 (mt0) cc_final: 0.7774 (mt0) REVERT: C 449 PRO cc_start: 0.8455 (Cg_exo) cc_final: 0.8209 (Cg_endo) REVERT: C 463 PHE cc_start: 0.8173 (t80) cc_final: 0.7785 (t80) REVERT: C 472 LEU cc_start: 0.8179 (mt) cc_final: 0.7930 (mt) REVERT: C 479 LYS cc_start: 0.8077 (mptt) cc_final: 0.7815 (mmtm) REVERT: C 480 ASP cc_start: 0.7040 (t0) cc_final: 0.6492 (t0) REVERT: C 486 ASP cc_start: 0.7793 (m-30) cc_final: 0.7578 (m-30) REVERT: C 494 PHE cc_start: 0.8804 (t80) cc_final: 0.8569 (t80) REVERT: C 496 LYS cc_start: 0.8779 (mttt) cc_final: 0.8415 (mttt) REVERT: C 498 PHE cc_start: 0.7539 (t80) cc_final: 0.6846 (t80) REVERT: D 8 GLN cc_start: 0.6947 (mt0) cc_final: 0.6462 (mt0) REVERT: D 10 MET cc_start: 0.7148 (mtm) cc_final: 0.6880 (mtm) REVERT: D 17 LYS cc_start: 0.7938 (tttt) cc_final: 0.7097 (tttt) REVERT: D 54 LEU cc_start: 0.7911 (mt) cc_final: 0.7608 (mt) REVERT: D 60 ARG cc_start: 0.7320 (mtt90) cc_final: 0.6952 (mtt90) REVERT: D 71 ILE cc_start: 0.7880 (mt) cc_final: 0.7677 (mt) REVERT: D 75 GLU cc_start: 0.7393 (tt0) cc_final: 0.6958 (tt0) REVERT: D 89 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7442 (mm-30) REVERT: D 92 LEU cc_start: 0.8321 (mt) cc_final: 0.7998 (mt) REVERT: D 120 ARG cc_start: 0.7595 (ttt180) cc_final: 0.6699 (ttt180) REVERT: D 133 GLU cc_start: 0.6707 (mt-10) cc_final: 0.6241 (mt-10) REVERT: D 136 GLU cc_start: 0.7478 (tt0) cc_final: 0.6670 (tt0) REVERT: D 197 ASP cc_start: 0.7541 (t0) cc_final: 0.7174 (t0) REVERT: D 199 TYR cc_start: 0.8134 (t80) cc_final: 0.7798 (t80) REVERT: D 202 MET cc_start: 0.7674 (mmt) cc_final: 0.7252 (mmt) REVERT: D 203 LYS cc_start: 0.8089 (mmmm) cc_final: 0.7451 (mmmm) REVERT: D 210 LYS cc_start: 0.7929 (mtmm) cc_final: 0.7542 (mtmm) REVERT: D 235 MET cc_start: 0.7592 (mtt) cc_final: 0.7013 (mmm) REVERT: D 237 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7374 (mt-10) REVERT: D 242 GLU cc_start: 0.7518 (mm-30) cc_final: 0.6963 (mm-30) REVERT: D 277 TYR cc_start: 0.7197 (m-80) cc_final: 0.6756 (m-80) REVERT: D 280 THR cc_start: 0.7138 (p) cc_final: 0.6154 (t) REVERT: D 283 THR cc_start: 0.8338 (m) cc_final: 0.8048 (p) REVERT: D 284 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7145 (mt-10) REVERT: D 303 ILE cc_start: 0.6836 (mt) cc_final: 0.6607 (mt) REVERT: D 304 GLN cc_start: 0.6375 (OUTLIER) cc_final: 0.5985 (mp-120) REVERT: D 315 ASP cc_start: 0.7353 (t70) cc_final: 0.7029 (t0) REVERT: D 320 THR cc_start: 0.8494 (m) cc_final: 0.8063 (p) REVERT: D 337 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7516 (mt-10) REVERT: D 341 TYR cc_start: 0.6287 (m-80) cc_final: 0.5765 (m-80) REVERT: D 352 ARG cc_start: 0.7982 (mtp180) cc_final: 0.7680 (mtp180) REVERT: D 357 GLU cc_start: 0.8343 (pt0) cc_final: 0.8065 (pt0) REVERT: D 361 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7532 (mm-30) REVERT: D 362 GLU cc_start: 0.7735 (pm20) cc_final: 0.7463 (pm20) REVERT: D 364 TYR cc_start: 0.8627 (t80) cc_final: 0.8326 (t80) REVERT: D 371 GLN cc_start: 0.8393 (mt0) cc_final: 0.8066 (mt0) REVERT: D 372 GLN cc_start: 0.8109 (mt0) cc_final: 0.7712 (mt0) REVERT: D 375 GLN cc_start: 0.8047 (tp40) cc_final: 0.7751 (tp40) REVERT: D 377 TYR cc_start: 0.8212 (t80) cc_final: 0.7954 (t80) REVERT: D 378 LYS cc_start: 0.8418 (tttt) cc_final: 0.7973 (tttt) REVERT: D 380 LEU cc_start: 0.8130 (mt) cc_final: 0.7837 (mt) REVERT: D 381 GLN cc_start: 0.7507 (pt0) cc_final: 0.7194 (pt0) REVERT: D 387 LEU cc_start: 0.8229 (mm) cc_final: 0.7991 (mm) REVERT: D 389 MET cc_start: 0.6660 (ttt) cc_final: 0.6144 (ttt) REVERT: D 391 GLU cc_start: 0.7742 (mm-30) cc_final: 0.7418 (mm-30) REVERT: D 397 LYS cc_start: 0.8079 (tttt) cc_final: 0.7642 (tttt) REVERT: D 400 VAL cc_start: 0.8713 (t) cc_final: 0.8474 (m) REVERT: D 415 HIS cc_start: 0.7729 (m-70) cc_final: 0.7348 (m-70) REVERT: D 432 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7098 (mm-30) REVERT: D 435 ARG cc_start: 0.7084 (ttp80) cc_final: 0.6223 (ttp80) REVERT: D 438 LYS cc_start: 0.8407 (tttp) cc_final: 0.8178 (tttp) REVERT: D 439 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7429 (mm-30) REVERT: D 441 LEU cc_start: 0.8386 (mt) cc_final: 0.8155 (mt) REVERT: D 444 LYS cc_start: 0.7950 (mmtp) cc_final: 0.7448 (mmtp) REVERT: E 8 GLN cc_start: 0.7202 (mt0) cc_final: 0.6966 (tt0) REVERT: E 59 VAL cc_start: 0.7546 (t) cc_final: 0.7335 (p) REVERT: E 64 MET cc_start: 0.6880 (mmt) cc_final: 0.6592 (mmt) REVERT: E 67 THR cc_start: 0.7554 (p) cc_final: 0.7312 (p) REVERT: E 70 LEU cc_start: 0.7682 (mt) cc_final: 0.7345 (mt) REVERT: E 74 MET cc_start: 0.7493 (OUTLIER) cc_final: 0.7202 (ttm) REVERT: E 83 ILE cc_start: 0.7587 (mt) cc_final: 0.7384 (mt) REVERT: E 89 GLU cc_start: 0.7361 (mm-30) cc_final: 0.7011 (mm-30) REVERT: E 104 ASP cc_start: 0.7360 (m-30) cc_final: 0.6686 (p0) REVERT: E 106 GLU cc_start: 0.7748 (mt-10) cc_final: 0.6994 (mt-10) REVERT: E 131 GLU cc_start: 0.7153 (tt0) cc_final: 0.6936 (tm-30) REVERT: E 144 LEU cc_start: 0.8055 (tp) cc_final: 0.7845 (tp) REVERT: E 156 LEU cc_start: 0.7726 (mt) cc_final: 0.7480 (mt) REVERT: E 164 LYS cc_start: 0.7741 (mtpt) cc_final: 0.7436 (mtpt) REVERT: E 167 LEU cc_start: 0.8446 (tp) cc_final: 0.7829 (tp) REVERT: E 168 ILE cc_start: 0.8110 (mt) cc_final: 0.7819 (mt) REVERT: E 170 GLU cc_start: 0.7965 (tp30) cc_final: 0.7172 (tp30) REVERT: E 171 LEU cc_start: 0.8037 (mt) cc_final: 0.7689 (mt) REVERT: E 173 HIS cc_start: 0.8892 (t70) cc_final: 0.8494 (t70) REVERT: E 178 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7319 (mm-30) REVERT: E 193 ARG cc_start: 0.8115 (ttp80) cc_final: 0.7680 (tmm-80) REVERT: E 202 MET cc_start: 0.7597 (mmt) cc_final: 0.6557 (mmt) REVERT: E 203 LYS cc_start: 0.8545 (tppt) cc_final: 0.7896 (tppt) REVERT: E 213 MET cc_start: 0.6625 (mtp) cc_final: 0.6043 (mtp) REVERT: E 230 LEU cc_start: 0.8755 (mt) cc_final: 0.8444 (mt) REVERT: E 234 THR cc_start: 0.8709 (OUTLIER) cc_final: 0.8367 (p) REVERT: E 243 GLN cc_start: 0.7918 (mm110) cc_final: 0.7487 (mm110) REVERT: E 248 LEU cc_start: 0.6264 (OUTLIER) cc_final: 0.5842 (tt) REVERT: E 259 GLN cc_start: 0.8039 (tt0) cc_final: 0.7652 (tt0) REVERT: E 262 SER cc_start: 0.7865 (t) cc_final: 0.7364 (p) REVERT: E 271 MET cc_start: 0.7753 (mtp) cc_final: 0.7408 (mtp) REVERT: E 275 VAL cc_start: 0.8381 (OUTLIER) cc_final: 0.7585 (m) REVERT: E 277 TYR cc_start: 0.7689 (m-80) cc_final: 0.6734 (m-80) REVERT: E 278 GLN cc_start: 0.7881 (pm20) cc_final: 0.7297 (pm20) REVERT: E 283 THR cc_start: 0.8228 (p) cc_final: 0.7086 (p) REVERT: E 287 GLN cc_start: 0.7699 (mt0) cc_final: 0.7300 (mt0) REVERT: E 289 GLN cc_start: 0.7918 (mm-40) cc_final: 0.7148 (mm-40) REVERT: E 320 THR cc_start: 0.8241 (p) cc_final: 0.7796 (p) REVERT: E 324 HIS cc_start: 0.8336 (m90) cc_final: 0.7858 (m-70) REVERT: E 330 ASN cc_start: 0.7876 (m-40) cc_final: 0.7641 (m-40) REVERT: E 333 ARG cc_start: 0.7777 (ttm-80) cc_final: 0.6900 (ttm-80) REVERT: E 365 GLN cc_start: 0.8561 (mt0) cc_final: 0.8111 (mt0) REVERT: E 369 LYS cc_start: 0.8327 (mtmt) cc_final: 0.7965 (mtmt) REVERT: E 378 LYS cc_start: 0.8514 (ttmm) cc_final: 0.8302 (ttpt) REVERT: E 381 GLN cc_start: 0.7485 (mt0) cc_final: 0.7053 (mt0) REVERT: E 389 MET cc_start: 0.8140 (mmm) cc_final: 0.7800 (mmm) REVERT: E 406 ILE cc_start: 0.8678 (mt) cc_final: 0.8458 (mt) REVERT: E 415 HIS cc_start: 0.7696 (m-70) cc_final: 0.7486 (m90) REVERT: E 418 GLU cc_start: 0.7566 (tp30) cc_final: 0.6919 (tp30) REVERT: E 431 LYS cc_start: 0.8805 (ptmm) cc_final: 0.8254 (ptmm) REVERT: E 432 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7895 (mm-30) REVERT: E 437 PHE cc_start: 0.8689 (m-80) cc_final: 0.8121 (m-80) REVERT: E 439 GLU cc_start: 0.7627 (mm-30) cc_final: 0.6690 (mm-30) REVERT: E 445 TYR cc_start: 0.6984 (m-80) cc_final: 0.6469 (m-80) REVERT: E 454 ARG cc_start: 0.7721 (ttm-80) cc_final: 0.7260 (ttm-80) REVERT: E 458 ARG cc_start: 0.7268 (mtm110) cc_final: 0.6973 (mtm110) REVERT: E 460 GLU cc_start: 0.7596 (mp0) cc_final: 0.6986 (mp0) REVERT: F 10 MET cc_start: 0.7387 (mtm) cc_final: 0.6985 (mtm) REVERT: F 18 PHE cc_start: 0.7186 (m-80) cc_final: 0.6244 (m-80) REVERT: F 27 TYR cc_start: 0.7355 (m-80) cc_final: 0.6923 (m-80) REVERT: F 43 ASP cc_start: 0.7448 (p0) cc_final: 0.6644 (t70) REVERT: F 74 MET cc_start: 0.6547 (OUTLIER) cc_final: 0.6141 (mtt) REVERT: F 76 VAL cc_start: 0.7128 (t) cc_final: 0.6614 (p) REVERT: F 89 GLU cc_start: 0.7114 (tp30) cc_final: 0.6740 (tp30) REVERT: F 96 PHE cc_start: 0.7534 (m-80) cc_final: 0.7111 (m-80) REVERT: F 101 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7178 (mt-10) REVERT: F 109 ILE cc_start: 0.8300 (mt) cc_final: 0.8058 (mm) REVERT: F 131 GLU cc_start: 0.7243 (tt0) cc_final: 0.6930 (tm-30) REVERT: F 167 LEU cc_start: 0.8023 (tp) cc_final: 0.7697 (tp) REVERT: F 171 LEU cc_start: 0.8175 (mt) cc_final: 0.7716 (mt) REVERT: F 182 ILE cc_start: 0.7827 (mm) cc_final: 0.7588 (mm) REVERT: F 196 ASN cc_start: 0.8132 (t0) cc_final: 0.7795 (t0) REVERT: F 198 LEU cc_start: 0.8554 (tp) cc_final: 0.7796 (tp) REVERT: F 199 TYR cc_start: 0.8242 (t80) cc_final: 0.7702 (t80) REVERT: F 200 HIS cc_start: 0.8045 (m-70) cc_final: 0.7587 (m-70) REVERT: F 201 GLU cc_start: 0.7502 (tp30) cc_final: 0.6361 (tp30) REVERT: F 202 MET cc_start: 0.7674 (mmp) cc_final: 0.6826 (mmp) REVERT: F 203 LYS cc_start: 0.8040 (mtpp) cc_final: 0.6813 (mtpp) REVERT: F 220 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7231 (mm-30) REVERT: F 234 THR cc_start: 0.8591 (t) cc_final: 0.8258 (p) REVERT: F 235 MET cc_start: 0.8218 (mtt) cc_final: 0.7670 (mmm) REVERT: F 242 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7308 (mm-30) REVERT: F 248 LEU cc_start: 0.8169 (mt) cc_final: 0.7925 (mt) REVERT: F 254 ILE cc_start: 0.7800 (tp) cc_final: 0.7537 (tp) REVERT: F 268 LEU cc_start: 0.8497 (mt) cc_final: 0.8186 (mt) REVERT: F 273 SER cc_start: 0.8077 (OUTLIER) cc_final: 0.7850 (p) REVERT: F 278 GLN cc_start: 0.7980 (pm20) cc_final: 0.7614 (pm20) REVERT: F 280 THR cc_start: 0.7902 (p) cc_final: 0.7336 (t) REVERT: F 285 MET cc_start: 0.7599 (ttp) cc_final: 0.7197 (ttp) REVERT: F 287 GLN cc_start: 0.8066 (mt0) cc_final: 0.7742 (mt0) REVERT: F 290 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7384 (mm-30) REVERT: F 291 ARG cc_start: 0.8170 (mtp180) cc_final: 0.7720 (ttm110) REVERT: F 316 PRO cc_start: 0.8541 (Cg_exo) cc_final: 0.8293 (Cg_endo) REVERT: F 320 THR cc_start: 0.8379 (t) cc_final: 0.8063 (p) REVERT: F 323 SER cc_start: 0.8872 (m) cc_final: 0.8614 (p) REVERT: F 326 ASP cc_start: 0.7006 (m-30) cc_final: 0.6729 (m-30) REVERT: F 332 GLU cc_start: 0.7090 (OUTLIER) cc_final: 0.6771 (mm-30) REVERT: F 334 LYS cc_start: 0.8290 (mttt) cc_final: 0.7856 (mttt) REVERT: F 338 MET cc_start: 0.7591 (ttm) cc_final: 0.7264 (ttm) REVERT: F 345 ASP cc_start: 0.7512 (t0) cc_final: 0.7129 (t0) REVERT: F 358 ILE cc_start: 0.8351 (OUTLIER) cc_final: 0.7762 (tp) REVERT: F 361 GLU cc_start: 0.7127 (tp30) cc_final: 0.6822 (tp30) REVERT: F 375 GLN cc_start: 0.8254 (tp40) cc_final: 0.7878 (tp40) REVERT: F 377 TYR cc_start: 0.8076 (t80) cc_final: 0.7647 (t80) REVERT: F 379 GLU cc_start: 0.8348 (mt-10) cc_final: 0.7741 (mt-10) REVERT: F 397 LYS cc_start: 0.8395 (tttm) cc_final: 0.8047 (tttm) REVERT: F 415 HIS cc_start: 0.8072 (m-70) cc_final: 0.7782 (m-70) REVERT: F 438 LYS cc_start: 0.8541 (tttt) cc_final: 0.8311 (tttt) REVERT: F 439 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7727 (mt-10) REVERT: G 11 LYS cc_start: 0.8361 (tptt) cc_final: 0.8086 (tptt) REVERT: G 14 ILE cc_start: 0.8318 (mt) cc_final: 0.7714 (mt) REVERT: G 15 ASN cc_start: 0.8335 (m-40) cc_final: 0.7888 (m-40) REVERT: G 18 LYS cc_start: 0.8408 (mttm) cc_final: 0.7821 (mttm) REVERT: G 27 MET cc_start: 0.7340 (mtp) cc_final: 0.6936 (mtp) REVERT: G 29 MET cc_start: 0.8527 (mmm) cc_final: 0.8208 (mmp) REVERT: G 41 ASN cc_start: 0.8448 (m110) cc_final: 0.8151 (m110) REVERT: G 49 MET cc_start: 0.7621 (mmt) cc_final: 0.7266 (mmt) REVERT: G 70 MET cc_start: 0.4799 (mmm) cc_final: 0.4378 (mmm) REVERT: G 87 ASP cc_start: 0.5131 (OUTLIER) cc_final: 0.4784 (t0) REVERT: G 129 PHE cc_start: 0.7926 (m-80) cc_final: 0.7649 (m-10) REVERT: G 132 ARG cc_start: 0.8277 (mpt180) cc_final: 0.7727 (mpt180) REVERT: G 187 THR cc_start: 0.7215 (OUTLIER) cc_final: 0.6862 (p) REVERT: G 188 GLU cc_start: 0.5848 (OUTLIER) cc_final: 0.5548 (tm-30) REVERT: G 243 ARG cc_start: 0.8863 (ttm110) cc_final: 0.8311 (ttm-80) REVERT: G 244 MET cc_start: 0.8415 (ttp) cc_final: 0.8057 (ttp) REVERT: G 247 MET cc_start: 0.8081 (mmm) cc_final: 0.7374 (mmm) REVERT: G 262 THR cc_start: 0.8028 (m) cc_final: 0.7711 (t) REVERT: G 263 LEU cc_start: 0.8004 (mt) cc_final: 0.7569 (mt) REVERT: G 266 ASN cc_start: 0.8037 (m-40) cc_final: 0.7640 (m-40) REVERT: G 267 ARG cc_start: 0.8059 (mtm-85) cc_final: 0.7710 (mtm-85) REVERT: G 273 ILE cc_start: 0.8032 (mt) cc_final: 0.7771 (mt) REVERT: G 275 GLN cc_start: 0.8206 (tt0) cc_final: 0.7748 (tt0) outliers start: 104 outliers final: 31 residues processed: 1253 average time/residue: 0.1913 time to fit residues: 356.3263 Evaluate side-chains 1205 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 1152 time to evaluate : 0.840 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 65 ASN Chi-restraints excluded: chain A residue 70 ASN Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 314 THR Chi-restraints excluded: chain A residue 362 SER Chi-restraints excluded: chain A residue 397 GLN Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain A residue 473 GLU Chi-restraints excluded: chain A residue 478 THR Chi-restraints excluded: chain B residue 86 ASP Chi-restraints excluded: chain B residue 140 ARG Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 375 MET Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain B residue 456 PHE Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 138 ASP Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain D residue 19 GLU Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 304 GLN Chi-restraints excluded: chain E residue 68 ASP Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 234 THR Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 268 LEU Chi-restraints excluded: chain E residue 275 VAL Chi-restraints excluded: chain E residue 315 ASP Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 74 MET Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 273 SER Chi-restraints excluded: chain F residue 330 ASN Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 358 ILE Chi-restraints excluded: chain F residue 432 GLU Chi-restraints excluded: chain F residue 447 HIS Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 102 VAL Chi-restraints excluded: chain G residue 141 THR Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 197 optimal weight: 0.9980 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 0.8980 chunk 132 optimal weight: 5.9990 chunk 261 optimal weight: 8.9990 chunk 248 optimal weight: 0.9990 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 4.9990 chunk 183 optimal weight: 3.9990 chunk 298 optimal weight: 8.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 172 GLN A 186 GLN A 425 HIS ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 466 GLN ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 488 ASN B 185 ASN B 186 GLN ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 397 GLN B 469 GLN B 474 HIS B 488 ASN C 46 ASN ** C 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 397 GLN ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 425 HIS C 466 GLN C 483 ASN C 488 ASN D 33 GLN D 119 HIS D 324 HIS D 365 GLN D 419 GLN E 33 GLN E 375 GLN F 173 HIS F 217 GLN F 423 GLN G 36 ASN G 41 ASN G 110 HIS G 183 GLN G 285 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4135 r_free = 0.4135 target = 0.158018 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.135076 restraints weight = 45735.258| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3926 r_free = 0.3926 target = 0.139990 restraints weight = 24617.654| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3965 r_free = 0.3965 target = 0.143233 restraints weight = 15302.945| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 40)----------------| | r_work = 0.3991 r_free = 0.3991 target = 0.145432 restraints weight = 10485.899| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.146932 restraints weight = 7767.719| |-----------------------------------------------------------------------------| r_work (final): 0.3986 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6903 moved from start: 0.2500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 24579 Z= 0.180 Angle : 0.678 7.622 33325 Z= 0.376 Chirality : 0.047 0.224 3836 Planarity : 0.005 0.072 4348 Dihedral : 9.721 85.854 3663 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.80 % Favored : 98.20 % Rotamer: Outliers : 3.67 % Allowed : 16.93 % Favored : 79.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.28 (0.15), residues: 3104 helix: 1.00 (0.14), residues: 1272 sheet: 0.19 (0.22), residues: 519 loop : -0.54 (0.17), residues: 1313 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 164 TYR 0.022 0.002 TYR G 103 PHE 0.024 0.002 PHE A 236 HIS 0.009 0.002 HIS F 363 Details of bonding type rmsd covalent geometry : bond 0.00340 (24579) covalent geometry : angle 0.67792 (33325) hydrogen bonds : bond 0.06597 ( 1153) hydrogen bonds : angle 5.67805 ( 3315) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1307 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 1213 time to evaluate : 0.844 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6539 (m-30) cc_final: 0.6310 (m-30) REVERT: A 33 GLN cc_start: 0.7230 (mt0) cc_final: 0.7003 (mt0) REVERT: A 47 VAL cc_start: 0.8174 (OUTLIER) cc_final: 0.7908 (m) REVERT: A 48 MET cc_start: 0.7535 (mtm) cc_final: 0.7189 (mtm) REVERT: A 54 GLU cc_start: 0.7423 (pt0) cc_final: 0.7181 (pt0) REVERT: A 83 LYS cc_start: 0.8169 (mttt) cc_final: 0.7748 (mttt) REVERT: A 88 VAL cc_start: 0.7329 (p) cc_final: 0.7016 (t) REVERT: A 109 ASN cc_start: 0.7805 (t0) cc_final: 0.7299 (t0) REVERT: A 113 GLN cc_start: 0.7497 (mt0) cc_final: 0.6908 (mt0) REVERT: A 134 PRO cc_start: 0.7882 (Cg_exo) cc_final: 0.7304 (Cg_endo) REVERT: A 139 ARG cc_start: 0.7311 (mtt-85) cc_final: 0.6900 (mtt-85) REVERT: A 144 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7519 (pt0) REVERT: A 170 ASP cc_start: 0.6675 (t0) cc_final: 0.6345 (m-30) REVERT: A 173 THR cc_start: 0.7867 (m) cc_final: 0.7473 (p) REVERT: A 175 LYS cc_start: 0.7882 (mtmm) cc_final: 0.7634 (mtmm) REVERT: A 180 ILE cc_start: 0.7960 (mt) cc_final: 0.7733 (pt) REVERT: A 185 ASN cc_start: 0.8598 (t0) cc_final: 0.7897 (t0) REVERT: A 186 GLN cc_start: 0.7816 (mm-40) cc_final: 0.7417 (mm-40) REVERT: A 191 MET cc_start: 0.6961 (tpp) cc_final: 0.6674 (tpp) REVERT: A 195 TYR cc_start: 0.7444 (t80) cc_final: 0.7212 (t80) REVERT: A 207 THR cc_start: 0.8698 (m) cc_final: 0.8475 (p) REVERT: A 209 VAL cc_start: 0.8403 (t) cc_final: 0.8128 (p) REVERT: A 210 GLU cc_start: 0.7974 (mm-30) cc_final: 0.7475 (mm-30) REVERT: A 224 VAL cc_start: 0.7705 (t) cc_final: 0.7470 (p) REVERT: A 245 MET cc_start: 0.7384 (mtt) cc_final: 0.6932 (mtt) REVERT: A 266 GLN cc_start: 0.8322 (tt0) cc_final: 0.7970 (tm-30) REVERT: A 272 GLU cc_start: 0.7947 (mt-10) cc_final: 0.7487 (mt-10) REVERT: A 277 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8170 (mp) REVERT: A 284 GLU cc_start: 0.7146 (OUTLIER) cc_final: 0.6415 (mp0) REVERT: A 286 TYR cc_start: 0.7955 (m-80) cc_final: 0.7221 (m-80) REVERT: A 321 THR cc_start: 0.5128 (OUTLIER) cc_final: 0.4897 (t) REVERT: A 354 ARG cc_start: 0.7303 (mtt90) cc_final: 0.6802 (mtt90) REVERT: A 365 ARG cc_start: 0.7626 (mmt-90) cc_final: 0.7114 (mmt90) REVERT: A 373 LYS cc_start: 0.8086 (ttpp) cc_final: 0.7635 (ttpp) REVERT: A 375 MET cc_start: 0.7727 (tpp) cc_final: 0.7466 (tpp) REVERT: A 377 LYS cc_start: 0.8100 (tttp) cc_final: 0.7638 (tttp) REVERT: A 391 GLU cc_start: 0.7679 (tp30) cc_final: 0.7207 (tp30) REVERT: A 409 LYS cc_start: 0.8188 (mttt) cc_final: 0.7891 (mtmm) REVERT: A 418 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7238 (mt-10) REVERT: A 420 LEU cc_start: 0.7950 (mt) cc_final: 0.7663 (mt) REVERT: A 440 LEU cc_start: 0.8544 (tp) cc_final: 0.8158 (tp) REVERT: A 450 VAL cc_start: 0.7477 (t) cc_final: 0.6822 (p) REVERT: A 460 PHE cc_start: 0.7878 (t80) cc_final: 0.7521 (t80) REVERT: A 461 TYR cc_start: 0.7579 (m-80) cc_final: 0.7374 (m-80) REVERT: B 33 GLN cc_start: 0.7263 (mt0) cc_final: 0.6962 (mt0) REVERT: B 52 LEU cc_start: 0.8362 (mt) cc_final: 0.8065 (mt) REVERT: B 53 VAL cc_start: 0.7997 (OUTLIER) cc_final: 0.7702 (p) REVERT: B 54 GLU cc_start: 0.7372 (pt0) cc_final: 0.6743 (pt0) REVERT: B 62 MET cc_start: 0.6038 (ttt) cc_final: 0.5831 (ttt) REVERT: B 87 GLU cc_start: 0.6578 (tp30) cc_final: 0.5892 (tp30) REVERT: B 93 ARG cc_start: 0.6287 (ptt180) cc_final: 0.5960 (ptt180) REVERT: B 94 ILE cc_start: 0.8288 (mm) cc_final: 0.7866 (mm) REVERT: B 96 GLU cc_start: 0.7226 (mt-10) cc_final: 0.6665 (mt-10) REVERT: B 124 THR cc_start: 0.8432 (t) cc_final: 0.8122 (m) REVERT: B 129 ILE cc_start: 0.7673 (OUTLIER) cc_final: 0.7106 (mp) REVERT: B 140 ARG cc_start: 0.6541 (OUTLIER) cc_final: 0.6112 (ttt-90) REVERT: B 141 SER cc_start: 0.8091 (p) cc_final: 0.7506 (t) REVERT: B 144 GLU cc_start: 0.7195 (pt0) cc_final: 0.6834 (pt0) REVERT: B 150 ILE cc_start: 0.7642 (mt) cc_final: 0.7417 (mp) REVERT: B 163 GLN cc_start: 0.7729 (tt0) cc_final: 0.7440 (tt0) REVERT: B 164 ARG cc_start: 0.7328 (mtm180) cc_final: 0.6497 (mtm180) REVERT: B 165 GLU cc_start: 0.6911 (tp30) cc_final: 0.6336 (tp30) REVERT: B 185 ASN cc_start: 0.8379 (OUTLIER) cc_final: 0.7907 (m-40) REVERT: B 190 ASN cc_start: 0.7597 (m-40) cc_final: 0.7224 (t0) REVERT: B 192 ILE cc_start: 0.7592 (mt) cc_final: 0.7170 (mm) REVERT: B 206 ARG cc_start: 0.7855 (ttt180) cc_final: 0.7254 (tpp80) REVERT: B 247 GLU cc_start: 0.7591 (pt0) cc_final: 0.7114 (pt0) REVERT: B 250 MET cc_start: 0.7278 (ttp) cc_final: 0.6817 (ttp) REVERT: B 252 LYS cc_start: 0.8423 (mtpp) cc_final: 0.8055 (mtmm) REVERT: B 266 GLN cc_start: 0.8136 (tt0) cc_final: 0.7828 (tt0) REVERT: B 286 TYR cc_start: 0.7855 (m-80) cc_final: 0.7635 (m-80) REVERT: B 293 LEU cc_start: 0.8306 (tp) cc_final: 0.8054 (tp) REVERT: B 294 HIS cc_start: 0.8009 (m170) cc_final: 0.7761 (m170) REVERT: B 295 SER cc_start: 0.8352 (p) cc_final: 0.8146 (p) REVERT: B 299 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7438 (mm-30) REVERT: B 300 ARG cc_start: 0.7685 (mtt180) cc_final: 0.7437 (mtt180) REVERT: B 313 LEU cc_start: 0.8579 (tp) cc_final: 0.7690 (tp) REVERT: B 337 ILE cc_start: 0.8243 (mt) cc_final: 0.7337 (mt) REVERT: B 339 ASP cc_start: 0.7463 (m-30) cc_final: 0.5822 (m-30) REVERT: B 343 PHE cc_start: 0.7775 (t80) cc_final: 0.7557 (t80) REVERT: B 358 ASN cc_start: 0.8229 (t0) cc_final: 0.7978 (t0) REVERT: B 375 MET cc_start: 0.7075 (tpp) cc_final: 0.6732 (tpp) REVERT: B 377 LYS cc_start: 0.8405 (tttp) cc_final: 0.7988 (tttp) REVERT: B 407 GLN cc_start: 0.8104 (mt0) cc_final: 0.7660 (mt0) REVERT: B 409 LYS cc_start: 0.8779 (tptt) cc_final: 0.8093 (tptt) REVERT: B 421 LYS cc_start: 0.8167 (mttt) cc_final: 0.7626 (mttt) REVERT: B 424 LEU cc_start: 0.7742 (tp) cc_final: 0.7228 (tp) REVERT: B 461 TYR cc_start: 0.7781 (m-80) cc_final: 0.7535 (m-80) REVERT: C 33 GLN cc_start: 0.6515 (mt0) cc_final: 0.6310 (mt0) REVERT: C 83 LYS cc_start: 0.7237 (mttt) cc_final: 0.6945 (mmtt) REVERT: C 93 ARG cc_start: 0.7149 (ptt180) cc_final: 0.6902 (ptt180) REVERT: C 96 GLU cc_start: 0.6867 (mt-10) cc_final: 0.6649 (mt-10) REVERT: C 126 THR cc_start: 0.7897 (p) cc_final: 0.7444 (p) REVERT: C 132 ARG cc_start: 0.7459 (mtt-85) cc_final: 0.6988 (mtt-85) REVERT: C 143 HIS cc_start: 0.6898 (p-80) cc_final: 0.6583 (p-80) REVERT: C 182 THR cc_start: 0.7652 (m) cc_final: 0.7128 (m) REVERT: C 200 GLN cc_start: 0.6734 (mm-40) cc_final: 0.6086 (mm-40) REVERT: C 230 GLN cc_start: 0.7559 (mm-40) cc_final: 0.7121 (mp10) REVERT: C 245 MET cc_start: 0.7957 (mtt) cc_final: 0.7719 (mtt) REVERT: C 247 GLU cc_start: 0.7805 (pt0) cc_final: 0.7541 (pt0) REVERT: C 250 MET cc_start: 0.7499 (ttp) cc_final: 0.6695 (ttp) REVERT: C 252 LYS cc_start: 0.8322 (mtpp) cc_final: 0.7608 (mtpp) REVERT: C 263 LEU cc_start: 0.8086 (mt) cc_final: 0.7752 (mt) REVERT: C 271 ARG cc_start: 0.8091 (ttp-170) cc_final: 0.7515 (ptp-110) REVERT: C 272 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7305 (mt-10) REVERT: C 276 LEU cc_start: 0.8356 (mt) cc_final: 0.8132 (mt) REVERT: C 277 LEU cc_start: 0.8548 (mt) cc_final: 0.8140 (mt) REVERT: C 279 ARG cc_start: 0.8068 (mtt180) cc_final: 0.7840 (mtt90) REVERT: C 283 ARG cc_start: 0.7674 (ttm170) cc_final: 0.7399 (ttm170) REVERT: C 284 GLU cc_start: 0.7545 (mm-30) cc_final: 0.7008 (mm-30) REVERT: C 296 ARG cc_start: 0.8010 (mtm110) cc_final: 0.7533 (mtm110) REVERT: C 313 LEU cc_start: 0.7635 (tp) cc_final: 0.6651 (tp) REVERT: C 320 GLU cc_start: 0.7193 (tt0) cc_final: 0.6991 (tt0) REVERT: C 333 ASN cc_start: 0.8465 (m-40) cc_final: 0.8135 (m110) REVERT: C 349 PHE cc_start: 0.7459 (t80) cc_final: 0.7209 (t80) REVERT: C 354 ARG cc_start: 0.7100 (mtt90) cc_final: 0.6550 (mtt90) REVERT: C 361 LEU cc_start: 0.8574 (mp) cc_final: 0.8140 (mp) REVERT: C 373 LYS cc_start: 0.7795 (ttpp) cc_final: 0.7266 (ttpp) REVERT: C 377 LYS cc_start: 0.8364 (tttp) cc_final: 0.7921 (tttp) REVERT: C 410 LEU cc_start: 0.7916 (mt) cc_final: 0.7625 (mt) REVERT: C 417 VAL cc_start: 0.8133 (OUTLIER) cc_final: 0.7639 (p) REVERT: C 418 GLU cc_start: 0.8050 (mm-30) cc_final: 0.6831 (mm-30) REVERT: C 421 LYS cc_start: 0.7693 (mttp) cc_final: 0.7013 (mttp) REVERT: C 422 GLN cc_start: 0.7221 (tp40) cc_final: 0.6960 (tp40) REVERT: C 433 GLN cc_start: 0.8098 (mt0) cc_final: 0.7676 (mt0) REVERT: C 463 PHE cc_start: 0.7957 (t80) cc_final: 0.7578 (t80) REVERT: C 489 LYS cc_start: 0.8231 (tttt) cc_final: 0.7835 (tttt) REVERT: C 494 PHE cc_start: 0.8564 (t80) cc_final: 0.8268 (t80) REVERT: C 496 LYS cc_start: 0.8682 (mttt) cc_final: 0.8350 (mttt) REVERT: C 498 PHE cc_start: 0.7431 (t80) cc_final: 0.7206 (t80) REVERT: D 8 GLN cc_start: 0.7074 (mt0) cc_final: 0.6603 (mt0) REVERT: D 17 LYS cc_start: 0.7977 (tttt) cc_final: 0.7158 (tttt) REVERT: D 24 PRO cc_start: 0.8902 (Cg_endo) cc_final: 0.8673 (Cg_exo) REVERT: D 54 LEU cc_start: 0.7876 (mt) cc_final: 0.7632 (mt) REVERT: D 60 ARG cc_start: 0.7384 (mtt90) cc_final: 0.6965 (mtt180) REVERT: D 75 GLU cc_start: 0.7399 (tt0) cc_final: 0.7068 (tt0) REVERT: D 92 LEU cc_start: 0.8100 (mt) cc_final: 0.7835 (mt) REVERT: D 120 ARG cc_start: 0.7564 (ttt180) cc_final: 0.6820 (ttt180) REVERT: D 133 GLU cc_start: 0.6599 (mt-10) cc_final: 0.5831 (mt-10) REVERT: D 145 LEU cc_start: 0.8002 (mt) cc_final: 0.7795 (mt) REVERT: D 150 LYS cc_start: 0.8095 (ttpt) cc_final: 0.7481 (ttpt) REVERT: D 185 PHE cc_start: 0.6794 (t80) cc_final: 0.6310 (t80) REVERT: D 197 ASP cc_start: 0.7369 (t0) cc_final: 0.7003 (t0) REVERT: D 199 TYR cc_start: 0.8130 (t80) cc_final: 0.7864 (t80) REVERT: D 202 MET cc_start: 0.7629 (mmt) cc_final: 0.7196 (mmt) REVERT: D 203 LYS cc_start: 0.8147 (mmmm) cc_final: 0.7471 (mmmm) REVERT: D 210 LYS cc_start: 0.7651 (mtmm) cc_final: 0.7370 (mtmm) REVERT: D 233 LEU cc_start: 0.8291 (tp) cc_final: 0.7996 (tp) REVERT: D 235 MET cc_start: 0.7691 (mtt) cc_final: 0.7235 (mmm) REVERT: D 237 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7400 (mt-10) REVERT: D 239 PHE cc_start: 0.8149 (m-80) cc_final: 0.7772 (m-80) REVERT: D 242 GLU cc_start: 0.7459 (mm-30) cc_final: 0.6922 (mm-30) REVERT: D 243 GLN cc_start: 0.7880 (mm-40) cc_final: 0.7432 (mm-40) REVERT: D 262 SER cc_start: 0.8039 (p) cc_final: 0.7545 (p) REVERT: D 268 LEU cc_start: 0.8188 (mt) cc_final: 0.7849 (mt) REVERT: D 270 ARG cc_start: 0.7043 (mtt180) cc_final: 0.6658 (mtt180) REVERT: D 277 TYR cc_start: 0.7504 (m-80) cc_final: 0.7080 (m-80) REVERT: D 278 GLN cc_start: 0.7841 (pm20) cc_final: 0.7426 (pm20) REVERT: D 284 GLU cc_start: 0.7675 (mt-10) cc_final: 0.6831 (mt-10) REVERT: D 290 GLU cc_start: 0.7285 (mm-30) cc_final: 0.6799 (mt-10) REVERT: D 291 ARG cc_start: 0.8034 (mtm180) cc_final: 0.7700 (mtm180) REVERT: D 306 ILE cc_start: 0.7944 (mp) cc_final: 0.7260 (pt) REVERT: D 337 GLU cc_start: 0.7960 (mt-10) cc_final: 0.7703 (mt-10) REVERT: D 341 TYR cc_start: 0.6389 (m-80) cc_final: 0.6104 (m-80) REVERT: D 357 GLU cc_start: 0.7727 (pt0) cc_final: 0.7483 (pt0) REVERT: D 361 GLU cc_start: 0.7493 (mm-30) cc_final: 0.6997 (mm-30) REVERT: D 369 LYS cc_start: 0.8640 (mtmt) cc_final: 0.8409 (ttmt) REVERT: D 371 GLN cc_start: 0.8063 (mt0) cc_final: 0.7718 (mt0) REVERT: D 375 GLN cc_start: 0.8056 (tp40) cc_final: 0.7797 (tp40) REVERT: D 378 LYS cc_start: 0.8780 (tttt) cc_final: 0.8566 (tttt) REVERT: D 380 LEU cc_start: 0.8001 (mt) cc_final: 0.7709 (mt) REVERT: D 382 ASP cc_start: 0.7680 (OUTLIER) cc_final: 0.7332 (t0) REVERT: D 390 ASP cc_start: 0.7054 (p0) cc_final: 0.6695 (p0) REVERT: D 391 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7220 (mm-30) REVERT: D 397 LYS cc_start: 0.8096 (tttt) cc_final: 0.7417 (tttt) REVERT: D 400 VAL cc_start: 0.8745 (t) cc_final: 0.8479 (m) REVERT: D 413 ASN cc_start: 0.6910 (p0) cc_final: 0.6054 (p0) REVERT: D 415 HIS cc_start: 0.7670 (m-70) cc_final: 0.7458 (m-70) REVERT: D 432 GLU cc_start: 0.7427 (mm-30) cc_final: 0.6238 (mm-30) REVERT: D 435 ARG cc_start: 0.7259 (ttp80) cc_final: 0.6239 (ttp80) REVERT: D 438 LYS cc_start: 0.8499 (tttp) cc_final: 0.8001 (tttp) REVERT: D 439 GLU cc_start: 0.7890 (mm-30) cc_final: 0.7279 (mm-30) REVERT: D 442 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7662 (mt-10) REVERT: E 10 MET cc_start: 0.7266 (ptp) cc_final: 0.6841 (ptp) REVERT: E 16 VAL cc_start: 0.7503 (t) cc_final: 0.7217 (p) REVERT: E 32 ILE cc_start: 0.7191 (mt) cc_final: 0.6555 (mt) REVERT: E 47 THR cc_start: 0.7347 (t) cc_final: 0.7018 (m) REVERT: E 64 MET cc_start: 0.6609 (mmt) cc_final: 0.6330 (mmt) REVERT: E 67 THR cc_start: 0.7563 (p) cc_final: 0.7199 (t) REVERT: E 70 LEU cc_start: 0.7731 (mt) cc_final: 0.7456 (mt) REVERT: E 74 MET cc_start: 0.6856 (OUTLIER) cc_final: 0.6538 (ttm) REVERT: E 79 THR cc_start: 0.7286 (p) cc_final: 0.7070 (t) REVERT: E 114 ARG cc_start: 0.6313 (ptm-80) cc_final: 0.5391 (ptm-80) REVERT: E 116 ASP cc_start: 0.7015 (m-30) cc_final: 0.6103 (m-30) REVERT: E 131 GLU cc_start: 0.6920 (tt0) cc_final: 0.6708 (tm-30) REVERT: E 144 LEU cc_start: 0.8113 (tp) cc_final: 0.7901 (tp) REVERT: E 156 LEU cc_start: 0.7741 (mt) cc_final: 0.7469 (mt) REVERT: E 164 LYS cc_start: 0.7907 (mtpt) cc_final: 0.7514 (mtpt) REVERT: E 167 LEU cc_start: 0.8484 (tp) cc_final: 0.8209 (tp) REVERT: E 168 ILE cc_start: 0.8183 (mt) cc_final: 0.7915 (mt) REVERT: E 170 GLU cc_start: 0.7701 (tp30) cc_final: 0.7030 (tp30) REVERT: E 193 ARG cc_start: 0.7732 (ttp80) cc_final: 0.7228 (tmm-80) REVERT: E 202 MET cc_start: 0.7240 (mmt) cc_final: 0.6566 (mmt) REVERT: E 203 LYS cc_start: 0.8407 (tppt) cc_final: 0.7840 (tppt) REVERT: E 210 LYS cc_start: 0.8127 (mttt) cc_final: 0.7716 (mptt) REVERT: E 213 MET cc_start: 0.6250 (mtp) cc_final: 0.5756 (mtp) REVERT: E 214 VAL cc_start: 0.7766 (t) cc_final: 0.7339 (p) REVERT: E 230 LEU cc_start: 0.8601 (mt) cc_final: 0.8244 (mt) REVERT: E 234 THR cc_start: 0.8571 (t) cc_final: 0.8258 (p) REVERT: E 237 GLU cc_start: 0.7943 (tt0) cc_final: 0.7486 (mt-10) REVERT: E 248 LEU cc_start: 0.6394 (OUTLIER) cc_final: 0.6056 (tt) REVERT: E 264 VAL cc_start: 0.8516 (t) cc_final: 0.8314 (p) REVERT: E 271 MET cc_start: 0.7386 (mtp) cc_final: 0.7134 (mtp) REVERT: E 277 TYR cc_start: 0.7775 (m-10) cc_final: 0.7019 (m-80) REVERT: E 278 GLN cc_start: 0.7719 (pm20) cc_final: 0.7223 (pm20) REVERT: E 283 THR cc_start: 0.7981 (p) cc_final: 0.6233 (t) REVERT: E 284 GLU cc_start: 0.7724 (mt-10) cc_final: 0.6954 (mt-10) REVERT: E 287 GLN cc_start: 0.7498 (mt0) cc_final: 0.7125 (mt0) REVERT: E 289 GLN cc_start: 0.7976 (mm-40) cc_final: 0.7568 (mm-40) REVERT: E 291 ARG cc_start: 0.7776 (mtp180) cc_final: 0.7527 (mtp180) REVERT: E 316 PRO cc_start: 0.8051 (Cg_exo) cc_final: 0.7733 (Cg_endo) REVERT: E 365 GLN cc_start: 0.8286 (mt0) cc_final: 0.7877 (mt0) REVERT: E 369 LYS cc_start: 0.8269 (mtmt) cc_final: 0.7657 (mtmt) REVERT: E 372 GLN cc_start: 0.8007 (mt0) cc_final: 0.7724 (mt0) REVERT: E 378 LYS cc_start: 0.8057 (ttmm) cc_final: 0.7695 (ttpt) REVERT: E 379 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7310 (mt-10) REVERT: E 381 GLN cc_start: 0.7532 (mt0) cc_final: 0.7074 (mt0) REVERT: E 382 ASP cc_start: 0.7854 (p0) cc_final: 0.7571 (p0) REVERT: E 389 MET cc_start: 0.7814 (mmm) cc_final: 0.7606 (mmm) REVERT: E 418 GLU cc_start: 0.7470 (tp30) cc_final: 0.7088 (tp30) REVERT: E 431 LYS cc_start: 0.8668 (ptmm) cc_final: 0.8145 (ptmm) REVERT: E 432 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7600 (mm-30) REVERT: E 437 PHE cc_start: 0.8029 (m-80) cc_final: 0.7575 (m-80) REVERT: E 445 TYR cc_start: 0.6803 (m-80) cc_final: 0.6515 (m-80) REVERT: E 454 ARG cc_start: 0.7568 (ttm-80) cc_final: 0.7070 (ttm-80) REVERT: E 460 GLU cc_start: 0.7479 (mp0) cc_final: 0.7233 (mp0) REVERT: F 27 TYR cc_start: 0.7782 (m-80) cc_final: 0.7288 (m-80) REVERT: F 43 ASP cc_start: 0.7420 (p0) cc_final: 0.7077 (t70) REVERT: F 72 ARG cc_start: 0.7122 (mtm-85) cc_final: 0.6739 (mtm180) REVERT: F 89 GLU cc_start: 0.7080 (tp30) cc_final: 0.6648 (tp30) REVERT: F 101 GLU cc_start: 0.7634 (mt-10) cc_final: 0.7146 (mt-10) REVERT: F 114 ARG cc_start: 0.7040 (ttp-170) cc_final: 0.6412 (ttp-170) REVERT: F 120 ARG cc_start: 0.7677 (OUTLIER) cc_final: 0.7192 (ptm-80) REVERT: F 150 LYS cc_start: 0.7794 (ttmt) cc_final: 0.7475 (ttmt) REVERT: F 182 ILE cc_start: 0.7750 (mm) cc_final: 0.7486 (mm) REVERT: F 198 LEU cc_start: 0.8436 (tp) cc_final: 0.8000 (tp) REVERT: F 199 TYR cc_start: 0.8039 (t80) cc_final: 0.7462 (t80) REVERT: F 201 GLU cc_start: 0.7177 (tp30) cc_final: 0.6371 (tp30) REVERT: F 202 MET cc_start: 0.7506 (mmp) cc_final: 0.6845 (mmp) REVERT: F 203 LYS cc_start: 0.8170 (mtpp) cc_final: 0.7085 (mtpp) REVERT: F 220 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7232 (mm-30) REVERT: F 234 THR cc_start: 0.8679 (t) cc_final: 0.8474 (p) REVERT: F 240 ARG cc_start: 0.6958 (OUTLIER) cc_final: 0.6257 (tmm-80) REVERT: F 242 GLU cc_start: 0.7584 (mm-30) cc_final: 0.7307 (mm-30) REVERT: F 248 LEU cc_start: 0.7987 (mt) cc_final: 0.7680 (mt) REVERT: F 277 TYR cc_start: 0.7374 (m-80) cc_final: 0.7111 (m-80) REVERT: F 287 GLN cc_start: 0.7842 (mt0) cc_final: 0.7557 (mt0) REVERT: F 288 LEU cc_start: 0.8159 (tp) cc_final: 0.7897 (tp) REVERT: F 291 ARG cc_start: 0.7930 (mtp180) cc_final: 0.7620 (ttm110) REVERT: F 308 VAL cc_start: 0.7805 (OUTLIER) cc_final: 0.7324 (p) REVERT: F 320 THR cc_start: 0.8120 (t) cc_final: 0.7805 (p) REVERT: F 332 GLU cc_start: 0.6849 (mm-30) cc_final: 0.6244 (mm-30) REVERT: F 334 LYS cc_start: 0.8199 (mttt) cc_final: 0.7707 (mttt) REVERT: F 345 ASP cc_start: 0.7590 (t0) cc_final: 0.7146 (t0) REVERT: F 361 GLU cc_start: 0.6542 (tp30) cc_final: 0.6154 (tp30) REVERT: F 365 GLN cc_start: 0.8170 (tp40) cc_final: 0.7618 (tp40) REVERT: F 375 GLN cc_start: 0.8180 (tp40) cc_final: 0.7827 (tp40) REVERT: F 378 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8413 (ttpt) REVERT: F 379 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7834 (mt-10) REVERT: F 430 VAL cc_start: 0.8184 (t) cc_final: 0.7962 (t) REVERT: F 439 GLU cc_start: 0.7876 (mt-10) cc_final: 0.7604 (mt-10) REVERT: F 447 HIS cc_start: 0.7234 (p-80) cc_final: 0.7022 (p-80) REVERT: G 11 LYS cc_start: 0.8335 (tptt) cc_final: 0.8093 (tptt) REVERT: G 14 ILE cc_start: 0.8108 (mt) cc_final: 0.7433 (mt) REVERT: G 15 ASN cc_start: 0.7785 (m-40) cc_final: 0.7240 (m-40) REVERT: G 18 LYS cc_start: 0.8199 (mttm) cc_final: 0.7883 (mttm) REVERT: G 27 MET cc_start: 0.7288 (mtp) cc_final: 0.6803 (mtp) REVERT: G 29 MET cc_start: 0.8232 (mmm) cc_final: 0.7979 (mmp) REVERT: G 40 GLN cc_start: 0.7773 (tm-30) cc_final: 0.7566 (tm-30) REVERT: G 70 MET cc_start: 0.4577 (mmm) cc_final: 0.4242 (mmm) REVERT: G 87 ASP cc_start: 0.5333 (OUTLIER) cc_final: 0.4942 (t0) REVERT: G 95 ASN cc_start: 0.8064 (OUTLIER) cc_final: 0.7709 (m-40) REVERT: G 134 MET cc_start: 0.4916 (mtm) cc_final: 0.4613 (mtm) REVERT: G 145 ASP cc_start: 0.6924 (m-30) cc_final: 0.6522 (m-30) REVERT: G 146 GLN cc_start: 0.7763 (OUTLIER) cc_final: 0.7103 (pp30) REVERT: G 187 THR cc_start: 0.7421 (OUTLIER) cc_final: 0.7031 (p) REVERT: G 236 LYS cc_start: 0.8639 (mmmt) cc_final: 0.8083 (mmmt) REVERT: G 256 GLU cc_start: 0.7145 (tp30) cc_final: 0.6887 (tp30) REVERT: G 262 THR cc_start: 0.8292 (m) cc_final: 0.7690 (m) REVERT: G 263 LEU cc_start: 0.8022 (mt) cc_final: 0.7412 (mt) REVERT: G 267 ARG cc_start: 0.7650 (mtm-85) cc_final: 0.7397 (mtm-85) REVERT: G 275 GLN cc_start: 0.7994 (tt0) cc_final: 0.7568 (tt0) outliers start: 94 outliers final: 45 residues processed: 1246 average time/residue: 0.1930 time to fit residues: 358.1205 Evaluate side-chains 1244 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 1178 time to evaluate : 0.854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 236 PHE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 364 SER Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain B residue 53 VAL Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 140 ARG Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain B residue 221 THR Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 417 VAL Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 178 VAL Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain C residue 470 HIS Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 213 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 259 GLN Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain F residue 308 VAL Chi-restraints excluded: chain F residue 351 SER Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 432 GLU Chi-restraints excluded: chain G residue 7 LEU Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 95 ASN Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 187 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 251 optimal weight: 4.9990 chunk 150 optimal weight: 2.9990 chunk 248 optimal weight: 5.9990 chunk 294 optimal weight: 4.9990 chunk 82 optimal weight: 8.9990 chunk 179 optimal weight: 1.9990 chunk 126 optimal weight: 0.0030 chunk 68 optimal weight: 0.9980 chunk 240 optimal weight: 7.9990 chunk 3 optimal weight: 0.7980 chunk 268 optimal weight: 8.9990 overall best weight: 1.3594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 433 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 469 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 185 ASN B 230 GLN ** B 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 469 GLN ** C 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN D 217 GLN E 415 HIS F 33 GLN F 169 GLN F 174 ASN F 324 HIS G 266 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4123 r_free = 0.4123 target = 0.157108 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.133893 restraints weight = 45540.880| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3910 r_free = 0.3910 target = 0.138799 restraints weight = 24562.766| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3949 r_free = 0.3949 target = 0.142049 restraints weight = 15351.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 47)----------------| | r_work = 0.3975 r_free = 0.3975 target = 0.144264 restraints weight = 10583.164| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3992 r_free = 0.3992 target = 0.145772 restraints weight = 7866.368| |-----------------------------------------------------------------------------| r_work (final): 0.3971 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6931 moved from start: 0.3152 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 24579 Z= 0.140 Angle : 0.590 10.131 33325 Z= 0.322 Chirality : 0.045 0.215 3836 Planarity : 0.005 0.051 4348 Dihedral : 8.796 88.958 3591 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 7.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.22 % Favored : 97.78 % Rotamer: Outliers : 3.91 % Allowed : 21.03 % Favored : 75.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.54 (0.15), residues: 3104 helix: 1.26 (0.14), residues: 1271 sheet: 0.27 (0.22), residues: 529 loop : -0.43 (0.17), residues: 1304 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG G 259 TYR 0.026 0.001 TYR G 103 PHE 0.023 0.001 PHE B 236 HIS 0.008 0.001 HIS D 119 Details of bonding type rmsd covalent geometry : bond 0.00270 (24579) covalent geometry : angle 0.59035 (33325) hydrogen bonds : bond 0.05644 ( 1153) hydrogen bonds : angle 5.30248 ( 3315) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1299 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1199 time to evaluate : 0.835 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6718 (m-30) cc_final: 0.6484 (m-30) REVERT: A 33 GLN cc_start: 0.7254 (mt0) cc_final: 0.7013 (mt0) REVERT: A 47 VAL cc_start: 0.8166 (OUTLIER) cc_final: 0.7881 (m) REVERT: A 48 MET cc_start: 0.7526 (mtm) cc_final: 0.7206 (mtm) REVERT: A 54 GLU cc_start: 0.7467 (pt0) cc_final: 0.7167 (pt0) REVERT: A 83 LYS cc_start: 0.8194 (mttt) cc_final: 0.7775 (mttt) REVERT: A 88 VAL cc_start: 0.7361 (p) cc_final: 0.7090 (t) REVERT: A 108 VAL cc_start: 0.7639 (p) cc_final: 0.6983 (m) REVERT: A 109 ASN cc_start: 0.7795 (t0) cc_final: 0.7189 (t0) REVERT: A 111 LEU cc_start: 0.7995 (mt) cc_final: 0.7766 (mt) REVERT: A 113 GLN cc_start: 0.7534 (mt0) cc_final: 0.6852 (mt0) REVERT: A 134 PRO cc_start: 0.7877 (Cg_exo) cc_final: 0.6863 (Cg_endo) REVERT: A 139 ARG cc_start: 0.7380 (mtt-85) cc_final: 0.6789 (mtt180) REVERT: A 144 GLU cc_start: 0.7749 (OUTLIER) cc_final: 0.7462 (pt0) REVERT: A 157 VAL cc_start: 0.7858 (OUTLIER) cc_final: 0.7615 (t) REVERT: A 170 ASP cc_start: 0.6611 (t0) cc_final: 0.6301 (t0) REVERT: A 173 THR cc_start: 0.7899 (m) cc_final: 0.7521 (p) REVERT: A 175 LYS cc_start: 0.7874 (mtmm) cc_final: 0.7522 (mtmm) REVERT: A 180 ILE cc_start: 0.7900 (mt) cc_final: 0.7694 (pt) REVERT: A 185 ASN cc_start: 0.8670 (t0) cc_final: 0.8197 (t0) REVERT: A 191 MET cc_start: 0.6960 (tpp) cc_final: 0.6622 (tpp) REVERT: A 192 ILE cc_start: 0.8225 (mt) cc_final: 0.7266 (mt) REVERT: A 195 TYR cc_start: 0.7430 (t80) cc_final: 0.7204 (t80) REVERT: A 206 ARG cc_start: 0.8091 (ttt180) cc_final: 0.7476 (ttt180) REVERT: A 207 THR cc_start: 0.8667 (m) cc_final: 0.8395 (p) REVERT: A 209 VAL cc_start: 0.8418 (t) cc_final: 0.8114 (t) REVERT: A 210 GLU cc_start: 0.8010 (mm-30) cc_final: 0.6348 (mm-30) REVERT: A 213 ARG cc_start: 0.8101 (ttm110) cc_final: 0.7334 (ttm110) REVERT: A 214 LYS cc_start: 0.8461 (ttpt) cc_final: 0.8049 (ttpt) REVERT: A 218 LEU cc_start: 0.7679 (tp) cc_final: 0.7379 (tp) REVERT: A 224 VAL cc_start: 0.7750 (t) cc_final: 0.7521 (p) REVERT: A 245 MET cc_start: 0.7465 (mtt) cc_final: 0.7041 (mtt) REVERT: A 265 LYS cc_start: 0.8329 (mttp) cc_final: 0.8112 (mttp) REVERT: A 266 GLN cc_start: 0.8369 (tt0) cc_final: 0.8046 (tm-30) REVERT: A 271 ARG cc_start: 0.8279 (ttp-170) cc_final: 0.8026 (ttp80) REVERT: A 272 GLU cc_start: 0.7982 (mt-10) cc_final: 0.7503 (mt-10) REVERT: A 277 LEU cc_start: 0.8390 (OUTLIER) cc_final: 0.8179 (mp) REVERT: A 284 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6430 (mp0) REVERT: A 286 TYR cc_start: 0.7868 (m-80) cc_final: 0.7207 (m-80) REVERT: A 321 THR cc_start: 0.5408 (OUTLIER) cc_final: 0.5148 (t) REVERT: A 346 SER cc_start: 0.7761 (p) cc_final: 0.7069 (p) REVERT: A 350 PHE cc_start: 0.8041 (m-80) cc_final: 0.7793 (m-80) REVERT: A 354 ARG cc_start: 0.7464 (mtt90) cc_final: 0.6974 (mtt90) REVERT: A 365 ARG cc_start: 0.7637 (mmt-90) cc_final: 0.6762 (tpp80) REVERT: A 373 LYS cc_start: 0.8093 (ttpp) cc_final: 0.7766 (ttpp) REVERT: A 375 MET cc_start: 0.7643 (tpp) cc_final: 0.7433 (tpp) REVERT: A 377 LYS cc_start: 0.8104 (tttp) cc_final: 0.7590 (tttp) REVERT: A 385 ASP cc_start: 0.8163 (m-30) cc_final: 0.7866 (m-30) REVERT: A 391 GLU cc_start: 0.7697 (tp30) cc_final: 0.7216 (tp30) REVERT: A 418 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7221 (mt-10) REVERT: A 420 LEU cc_start: 0.7951 (mt) cc_final: 0.7659 (mt) REVERT: A 440 LEU cc_start: 0.8564 (tp) cc_final: 0.8203 (tp) REVERT: A 450 VAL cc_start: 0.7548 (t) cc_final: 0.6825 (p) REVERT: A 460 PHE cc_start: 0.7864 (t80) cc_final: 0.7417 (t80) REVERT: A 473 GLU cc_start: 0.7238 (mm-30) cc_final: 0.6570 (mm-30) REVERT: A 476 ARG cc_start: 0.7883 (mtt180) cc_final: 0.7210 (mtm-85) REVERT: A 480 ASP cc_start: 0.7114 (t0) cc_final: 0.6499 (t0) REVERT: B 33 GLN cc_start: 0.7287 (mt0) cc_final: 0.6970 (mt0) REVERT: B 49 SER cc_start: 0.7743 (t) cc_final: 0.7447 (p) REVERT: B 52 LEU cc_start: 0.8373 (mt) cc_final: 0.7840 (mt) REVERT: B 54 GLU cc_start: 0.7174 (pt0) cc_final: 0.6818 (pt0) REVERT: B 79 TYR cc_start: 0.7111 (p90) cc_final: 0.6688 (p90) REVERT: B 94 ILE cc_start: 0.8342 (mm) cc_final: 0.7887 (mm) REVERT: B 96 GLU cc_start: 0.7327 (mt-10) cc_final: 0.6754 (mt-10) REVERT: B 122 GLU cc_start: 0.7313 (tp30) cc_final: 0.6927 (tp30) REVERT: B 144 GLU cc_start: 0.7295 (pt0) cc_final: 0.6998 (pt0) REVERT: B 163 GLN cc_start: 0.7745 (tt0) cc_final: 0.7445 (tt0) REVERT: B 164 ARG cc_start: 0.7351 (mtm180) cc_final: 0.6593 (mtm180) REVERT: B 165 GLU cc_start: 0.6686 (tp30) cc_final: 0.6117 (tp30) REVERT: B 185 ASN cc_start: 0.8386 (OUTLIER) cc_final: 0.7821 (m-40) REVERT: B 206 ARG cc_start: 0.7826 (ttt180) cc_final: 0.7307 (tpp80) REVERT: B 230 GLN cc_start: 0.7781 (mp-120) cc_final: 0.6990 (mp10) REVERT: B 247 GLU cc_start: 0.7684 (pt0) cc_final: 0.7156 (pt0) REVERT: B 250 MET cc_start: 0.7230 (ttp) cc_final: 0.6885 (ttp) REVERT: B 252 LYS cc_start: 0.8442 (mtpp) cc_final: 0.8067 (mtmm) REVERT: B 266 GLN cc_start: 0.8152 (tt0) cc_final: 0.7885 (tt0) REVERT: B 286 TYR cc_start: 0.7756 (m-80) cc_final: 0.7525 (m-80) REVERT: B 291 PHE cc_start: 0.7553 (t80) cc_final: 0.7287 (t80) REVERT: B 293 LEU cc_start: 0.8349 (tp) cc_final: 0.8138 (tp) REVERT: B 294 HIS cc_start: 0.8074 (m170) cc_final: 0.7670 (m90) REVERT: B 299 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7459 (mm-30) REVERT: B 300 ARG cc_start: 0.7692 (mtt180) cc_final: 0.7409 (mtt180) REVERT: B 333 ASN cc_start: 0.8766 (OUTLIER) cc_final: 0.8318 (t0) REVERT: B 343 PHE cc_start: 0.7765 (t80) cc_final: 0.7508 (t80) REVERT: B 358 ASN cc_start: 0.8222 (t0) cc_final: 0.8017 (t0) REVERT: B 375 MET cc_start: 0.7038 (tpp) cc_final: 0.6634 (tpp) REVERT: B 377 LYS cc_start: 0.8446 (tttp) cc_final: 0.8063 (tttp) REVERT: B 407 GLN cc_start: 0.8076 (mt0) cc_final: 0.7587 (mt0) REVERT: B 409 LYS cc_start: 0.8764 (tptt) cc_final: 0.8063 (tptt) REVERT: B 420 LEU cc_start: 0.8529 (mt) cc_final: 0.8284 (mt) REVERT: B 421 LYS cc_start: 0.8217 (mttt) cc_final: 0.7693 (mttt) REVERT: B 422 GLN cc_start: 0.7405 (tt0) cc_final: 0.7176 (tp-100) REVERT: B 425 HIS cc_start: 0.7329 (m-70) cc_final: 0.6772 (m-70) REVERT: C 34 VAL cc_start: 0.7555 (OUTLIER) cc_final: 0.7354 (p) REVERT: C 49 SER cc_start: 0.8093 (t) cc_final: 0.7804 (p) REVERT: C 93 ARG cc_start: 0.7230 (ptt180) cc_final: 0.6951 (ptt180) REVERT: C 132 ARG cc_start: 0.7524 (mtt-85) cc_final: 0.7028 (mtt-85) REVERT: C 143 HIS cc_start: 0.6874 (p-80) cc_final: 0.6589 (p-80) REVERT: C 144 GLU cc_start: 0.7172 (pt0) cc_final: 0.6908 (pt0) REVERT: C 146 LEU cc_start: 0.8169 (tp) cc_final: 0.7837 (tp) REVERT: C 164 ARG cc_start: 0.7288 (mtm180) cc_final: 0.6837 (mtm110) REVERT: C 200 GLN cc_start: 0.6747 (mm-40) cc_final: 0.6082 (mm-40) REVERT: C 247 GLU cc_start: 0.7909 (pt0) cc_final: 0.7566 (pt0) REVERT: C 250 MET cc_start: 0.7305 (ttp) cc_final: 0.6697 (ttp) REVERT: C 252 LYS cc_start: 0.8334 (mtpp) cc_final: 0.7532 (mtpp) REVERT: C 263 LEU cc_start: 0.8052 (mt) cc_final: 0.7581 (mt) REVERT: C 266 GLN cc_start: 0.8213 (tt0) cc_final: 0.7819 (tt0) REVERT: C 271 ARG cc_start: 0.7936 (ttp-170) cc_final: 0.7346 (ptp-170) REVERT: C 272 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7242 (mt-10) REVERT: C 276 LEU cc_start: 0.8343 (mt) cc_final: 0.8100 (mt) REVERT: C 277 LEU cc_start: 0.8553 (mt) cc_final: 0.8321 (mt) REVERT: C 283 ARG cc_start: 0.7715 (ttm170) cc_final: 0.7364 (ttm170) REVERT: C 284 GLU cc_start: 0.7487 (mm-30) cc_final: 0.6929 (mm-30) REVERT: C 286 TYR cc_start: 0.7415 (m-80) cc_final: 0.6902 (m-80) REVERT: C 296 ARG cc_start: 0.7992 (mtm110) cc_final: 0.7595 (mtm110) REVERT: C 313 LEU cc_start: 0.7651 (tp) cc_final: 0.6542 (tp) REVERT: C 320 GLU cc_start: 0.7215 (tt0) cc_final: 0.7011 (tt0) REVERT: C 333 ASN cc_start: 0.8383 (m-40) cc_final: 0.8108 (m110) REVERT: C 354 ARG cc_start: 0.7103 (mtt90) cc_final: 0.6489 (mtt90) REVERT: C 361 LEU cc_start: 0.8587 (mp) cc_final: 0.8187 (mp) REVERT: C 373 LYS cc_start: 0.7883 (ttpp) cc_final: 0.7300 (ttpp) REVERT: C 377 LYS cc_start: 0.8412 (tttp) cc_final: 0.7962 (tttp) REVERT: C 397 GLN cc_start: 0.7857 (pt0) cc_final: 0.7649 (pp30) REVERT: C 409 LYS cc_start: 0.8119 (tptt) cc_final: 0.7411 (tptt) REVERT: C 415 ARG cc_start: 0.7943 (mtt90) cc_final: 0.7605 (mtt90) REVERT: C 417 VAL cc_start: 0.8128 (OUTLIER) cc_final: 0.7438 (p) REVERT: C 418 GLU cc_start: 0.7993 (mm-30) cc_final: 0.6881 (mm-30) REVERT: C 421 LYS cc_start: 0.7664 (mttp) cc_final: 0.7063 (mttp) REVERT: C 430 VAL cc_start: 0.7592 (p) cc_final: 0.7173 (m) REVERT: C 433 GLN cc_start: 0.8072 (mt0) cc_final: 0.7622 (mt0) REVERT: C 455 ARG cc_start: 0.8576 (ttp80) cc_final: 0.7823 (ttp80) REVERT: C 463 PHE cc_start: 0.7951 (t80) cc_final: 0.7600 (t80) REVERT: C 489 LYS cc_start: 0.8245 (tttt) cc_final: 0.7833 (tttt) REVERT: C 494 PHE cc_start: 0.8637 (t80) cc_final: 0.8328 (t80) REVERT: C 496 LYS cc_start: 0.8706 (mttt) cc_final: 0.8365 (mttt) REVERT: C 498 PHE cc_start: 0.7457 (t80) cc_final: 0.6451 (t80) REVERT: D 8 GLN cc_start: 0.7191 (mt0) cc_final: 0.6664 (mt0) REVERT: D 17 LYS cc_start: 0.7955 (tttt) cc_final: 0.7145 (tttt) REVERT: D 54 LEU cc_start: 0.7853 (mt) cc_final: 0.7617 (mt) REVERT: D 60 ARG cc_start: 0.7447 (mtt90) cc_final: 0.6978 (mtt180) REVERT: D 75 GLU cc_start: 0.7392 (tt0) cc_final: 0.7043 (tt0) REVERT: D 89 GLU cc_start: 0.7561 (mm-30) cc_final: 0.7068 (mm-30) REVERT: D 92 LEU cc_start: 0.8141 (mt) cc_final: 0.7576 (mt) REVERT: D 114 ARG cc_start: 0.7809 (ttt90) cc_final: 0.7541 (ttt90) REVERT: D 120 ARG cc_start: 0.7643 (ttt180) cc_final: 0.6997 (ttt180) REVERT: D 133 GLU cc_start: 0.6653 (mt-10) cc_final: 0.5787 (mt-10) REVERT: D 145 LEU cc_start: 0.8099 (mt) cc_final: 0.7819 (mt) REVERT: D 150 LYS cc_start: 0.8141 (ttpt) cc_final: 0.7556 (ttpt) REVERT: D 170 GLU cc_start: 0.7813 (tp30) cc_final: 0.7445 (tp30) REVERT: D 185 PHE cc_start: 0.6828 (t80) cc_final: 0.6262 (t80) REVERT: D 197 ASP cc_start: 0.7359 (t0) cc_final: 0.6990 (t0) REVERT: D 199 TYR cc_start: 0.8161 (t80) cc_final: 0.7840 (t80) REVERT: D 202 MET cc_start: 0.7726 (mmt) cc_final: 0.7265 (mmt) REVERT: D 203 LYS cc_start: 0.8183 (mmmm) cc_final: 0.7483 (mmmm) REVERT: D 210 LYS cc_start: 0.7613 (mtmm) cc_final: 0.7346 (mtmm) REVERT: D 233 LEU cc_start: 0.8318 (tp) cc_final: 0.7920 (tp) REVERT: D 235 MET cc_start: 0.7662 (mtt) cc_final: 0.7275 (mmm) REVERT: D 239 PHE cc_start: 0.8062 (m-80) cc_final: 0.7744 (m-80) REVERT: D 242 GLU cc_start: 0.7514 (mm-30) cc_final: 0.6990 (mm-30) REVERT: D 243 GLN cc_start: 0.7950 (mm-40) cc_final: 0.7385 (mm-40) REVERT: D 268 LEU cc_start: 0.8258 (mt) cc_final: 0.7909 (mt) REVERT: D 270 ARG cc_start: 0.7071 (mtt180) cc_final: 0.6784 (mtt180) REVERT: D 277 TYR cc_start: 0.7419 (m-80) cc_final: 0.7053 (m-80) REVERT: D 278 GLN cc_start: 0.7804 (pm20) cc_final: 0.7322 (pm20) REVERT: D 283 THR cc_start: 0.8461 (m) cc_final: 0.8166 (p) REVERT: D 284 GLU cc_start: 0.7650 (mt-10) cc_final: 0.6742 (mt-10) REVERT: D 290 GLU cc_start: 0.7263 (mm-30) cc_final: 0.6767 (mm-30) REVERT: D 291 ARG cc_start: 0.7976 (mtm180) cc_final: 0.7619 (mtm180) REVERT: D 320 THR cc_start: 0.8610 (m) cc_final: 0.8212 (p) REVERT: D 322 PHE cc_start: 0.8090 (m-80) cc_final: 0.7623 (t80) REVERT: D 337 GLU cc_start: 0.7970 (mt-10) cc_final: 0.7706 (mt-10) REVERT: D 341 TYR cc_start: 0.6530 (m-80) cc_final: 0.6237 (m-80) REVERT: D 357 GLU cc_start: 0.7800 (pt0) cc_final: 0.7556 (pt0) REVERT: D 361 GLU cc_start: 0.7460 (mm-30) cc_final: 0.6970 (mm-30) REVERT: D 364 TYR cc_start: 0.8311 (t80) cc_final: 0.8074 (t80) REVERT: D 369 LYS cc_start: 0.8627 (mtmt) cc_final: 0.8423 (mtmt) REVERT: D 371 GLN cc_start: 0.8040 (mt0) cc_final: 0.7681 (mt0) REVERT: D 380 LEU cc_start: 0.8007 (mt) cc_final: 0.7707 (mt) REVERT: D 382 ASP cc_start: 0.7681 (OUTLIER) cc_final: 0.7349 (t0) REVERT: D 390 ASP cc_start: 0.7179 (p0) cc_final: 0.6784 (p0) REVERT: D 391 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7279 (mm-30) REVERT: D 409 PHE cc_start: 0.7857 (t80) cc_final: 0.7615 (t80) REVERT: D 415 HIS cc_start: 0.7716 (m-70) cc_final: 0.7423 (m-70) REVERT: D 432 GLU cc_start: 0.7662 (mm-30) cc_final: 0.6935 (mm-30) REVERT: D 435 ARG cc_start: 0.7359 (ttp80) cc_final: 0.6360 (ttp80) REVERT: D 438 LYS cc_start: 0.8498 (tttp) cc_final: 0.7894 (tttp) REVERT: D 439 GLU cc_start: 0.7936 (mm-30) cc_final: 0.7329 (mm-30) REVERT: D 442 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7648 (mt-10) REVERT: D 464 GLU cc_start: 0.7282 (tp30) cc_final: 0.6850 (tp30) REVERT: D 465 LYS cc_start: 0.7961 (tttt) cc_final: 0.7649 (tttt) REVERT: D 467 LYS cc_start: 0.8765 (tttt) cc_final: 0.8278 (pttt) REVERT: E 16 VAL cc_start: 0.7551 (t) cc_final: 0.7277 (p) REVERT: E 32 ILE cc_start: 0.7212 (mt) cc_final: 0.6498 (mt) REVERT: E 47 THR cc_start: 0.7250 (t) cc_final: 0.6912 (m) REVERT: E 70 LEU cc_start: 0.7729 (mt) cc_final: 0.7520 (mt) REVERT: E 74 MET cc_start: 0.6882 (ttm) cc_final: 0.6580 (ttm) REVERT: E 75 GLU cc_start: 0.6651 (OUTLIER) cc_final: 0.6258 (pp20) REVERT: E 79 THR cc_start: 0.7238 (p) cc_final: 0.7023 (t) REVERT: E 89 GLU cc_start: 0.6963 (mm-30) cc_final: 0.6595 (mm-30) REVERT: E 124 LYS cc_start: 0.6940 (mttt) cc_final: 0.6734 (mttt) REVERT: E 131 GLU cc_start: 0.6951 (tt0) cc_final: 0.6637 (tm-30) REVERT: E 133 GLU cc_start: 0.7249 (mt-10) cc_final: 0.7029 (mm-30) REVERT: E 144 LEU cc_start: 0.8063 (tp) cc_final: 0.7850 (tp) REVERT: E 164 LYS cc_start: 0.7898 (mtpt) cc_final: 0.7470 (mtpt) REVERT: E 167 LEU cc_start: 0.8489 (tp) cc_final: 0.8184 (tp) REVERT: E 168 ILE cc_start: 0.8171 (mt) cc_final: 0.7924 (mt) REVERT: E 170 GLU cc_start: 0.7682 (tp30) cc_final: 0.6903 (tp30) REVERT: E 179 HIS cc_start: 0.7044 (m-70) cc_final: 0.6672 (m170) REVERT: E 191 ARG cc_start: 0.7466 (mtt90) cc_final: 0.6616 (mtt-85) REVERT: E 193 ARG cc_start: 0.7672 (ttp80) cc_final: 0.7207 (tmm-80) REVERT: E 202 MET cc_start: 0.7283 (mmt) cc_final: 0.6632 (mmt) REVERT: E 203 LYS cc_start: 0.8398 (tppt) cc_final: 0.7782 (tppt) REVERT: E 213 MET cc_start: 0.6265 (mtp) cc_final: 0.5809 (mtp) REVERT: E 230 LEU cc_start: 0.8534 (mt) cc_final: 0.8142 (mt) REVERT: E 234 THR cc_start: 0.8585 (t) cc_final: 0.8266 (p) REVERT: E 237 GLU cc_start: 0.8032 (tt0) cc_final: 0.7463 (mt-10) REVERT: E 248 LEU cc_start: 0.6415 (OUTLIER) cc_final: 0.6066 (tt) REVERT: E 262 SER cc_start: 0.7895 (t) cc_final: 0.7390 (p) REVERT: E 264 VAL cc_start: 0.8532 (t) cc_final: 0.8212 (p) REVERT: E 268 LEU cc_start: 0.8821 (mm) cc_final: 0.8486 (mm) REVERT: E 271 MET cc_start: 0.7426 (mtp) cc_final: 0.7156 (mtp) REVERT: E 277 TYR cc_start: 0.7739 (m-10) cc_final: 0.6975 (m-80) REVERT: E 278 GLN cc_start: 0.7696 (pm20) cc_final: 0.7066 (pm20) REVERT: E 283 THR cc_start: 0.7998 (p) cc_final: 0.7680 (t) REVERT: E 284 GLU cc_start: 0.7693 (mt-10) cc_final: 0.7063 (mt-10) REVERT: E 289 GLN cc_start: 0.7895 (mm-40) cc_final: 0.7369 (mm-40) REVERT: E 291 ARG cc_start: 0.7776 (mtp180) cc_final: 0.7373 (mtp180) REVERT: E 315 ASP cc_start: 0.7362 (t70) cc_final: 0.6906 (t0) REVERT: E 316 PRO cc_start: 0.8122 (Cg_exo) cc_final: 0.7907 (Cg_endo) REVERT: E 362 GLU cc_start: 0.7701 (pm20) cc_final: 0.7446 (pm20) REVERT: E 365 GLN cc_start: 0.8295 (mt0) cc_final: 0.7835 (mt0) REVERT: E 369 LYS cc_start: 0.8318 (mtmt) cc_final: 0.7671 (mtmt) REVERT: E 372 GLN cc_start: 0.7966 (mt0) cc_final: 0.7662 (mt0) REVERT: E 378 LYS cc_start: 0.8126 (ttmm) cc_final: 0.7692 (ttpt) REVERT: E 379 GLU cc_start: 0.7727 (mt-10) cc_final: 0.7295 (mt-10) REVERT: E 381 GLN cc_start: 0.7550 (mt0) cc_final: 0.7122 (mt0) REVERT: E 382 ASP cc_start: 0.7819 (p0) cc_final: 0.7561 (p0) REVERT: E 389 MET cc_start: 0.7857 (mmm) cc_final: 0.7623 (mmm) REVERT: E 418 GLU cc_start: 0.7461 (tp30) cc_final: 0.7039 (tp30) REVERT: E 437 PHE cc_start: 0.8073 (m-80) cc_final: 0.7585 (m-80) REVERT: E 445 TYR cc_start: 0.6802 (m-80) cc_final: 0.6473 (m-80) REVERT: E 454 ARG cc_start: 0.7585 (ttm-80) cc_final: 0.7074 (ttm-80) REVERT: E 460 GLU cc_start: 0.7539 (mp0) cc_final: 0.7202 (mp0) REVERT: E 461 GLU cc_start: 0.8248 (mt-10) cc_final: 0.7827 (mt-10) REVERT: E 465 LYS cc_start: 0.8849 (mttt) cc_final: 0.8581 (mttt) REVERT: F 27 TYR cc_start: 0.8094 (m-80) cc_final: 0.7252 (m-80) REVERT: F 72 ARG cc_start: 0.7184 (mtm-85) cc_final: 0.6856 (mtm180) REVERT: F 89 GLU cc_start: 0.7085 (tp30) cc_final: 0.6600 (tp30) REVERT: F 101 GLU cc_start: 0.7692 (mt-10) cc_final: 0.7043 (mt-10) REVERT: F 114 ARG cc_start: 0.7145 (ttp-170) cc_final: 0.6471 (ttp-170) REVERT: F 120 ARG cc_start: 0.7677 (OUTLIER) cc_final: 0.7218 (ptm-80) REVERT: F 143 ASP cc_start: 0.7701 (m-30) cc_final: 0.7368 (t0) REVERT: F 150 LYS cc_start: 0.7840 (ttmt) cc_final: 0.7491 (ttmt) REVERT: F 182 ILE cc_start: 0.7764 (mm) cc_final: 0.7461 (mm) REVERT: F 198 LEU cc_start: 0.8401 (tp) cc_final: 0.7208 (tp) REVERT: F 201 GLU cc_start: 0.7198 (tp30) cc_final: 0.6421 (tp30) REVERT: F 202 MET cc_start: 0.7569 (mmp) cc_final: 0.6672 (mmp) REVERT: F 220 GLU cc_start: 0.7528 (mm-30) cc_final: 0.7163 (mm-30) REVERT: F 234 THR cc_start: 0.8710 (t) cc_final: 0.8465 (p) REVERT: F 240 ARG cc_start: 0.6883 (OUTLIER) cc_final: 0.6342 (tmm-80) REVERT: F 242 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7446 (mm-30) REVERT: F 248 LEU cc_start: 0.7985 (mt) cc_final: 0.7677 (mt) REVERT: F 256 ARG cc_start: 0.7560 (OUTLIER) cc_final: 0.6991 (mpt180) REVERT: F 278 GLN cc_start: 0.7826 (pm20) cc_final: 0.7403 (pm20) REVERT: F 287 GLN cc_start: 0.7826 (mt0) cc_final: 0.7499 (mt0) REVERT: F 288 LEU cc_start: 0.8105 (tp) cc_final: 0.7868 (tp) REVERT: F 291 ARG cc_start: 0.7895 (mtp180) cc_final: 0.7612 (ttm110) REVERT: F 315 ASP cc_start: 0.7860 (t70) cc_final: 0.7440 (t70) REVERT: F 320 THR cc_start: 0.8089 (t) cc_final: 0.7848 (p) REVERT: F 332 GLU cc_start: 0.6886 (mm-30) cc_final: 0.6253 (mm-30) REVERT: F 334 LYS cc_start: 0.8265 (mttt) cc_final: 0.7747 (mttt) REVERT: F 338 MET cc_start: 0.7408 (ttm) cc_final: 0.6955 (ttm) REVERT: F 345 ASP cc_start: 0.7642 (t0) cc_final: 0.7163 (t0) REVERT: F 352 ARG cc_start: 0.7463 (mtt-85) cc_final: 0.7131 (mtt-85) REVERT: F 358 ILE cc_start: 0.8409 (mm) cc_final: 0.8074 (tp) REVERT: F 361 GLU cc_start: 0.6387 (tp30) cc_final: 0.5998 (tp30) REVERT: F 363 HIS cc_start: 0.7022 (t-90) cc_final: 0.6633 (t-90) REVERT: F 365 GLN cc_start: 0.8158 (tp40) cc_final: 0.7625 (tp40) REVERT: F 375 GLN cc_start: 0.8175 (tp40) cc_final: 0.7790 (tp40) REVERT: F 378 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8393 (ttpt) REVERT: F 379 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7770 (mt-10) REVERT: F 430 VAL cc_start: 0.8160 (t) cc_final: 0.7847 (t) REVERT: F 439 GLU cc_start: 0.7865 (mt-10) cc_final: 0.7543 (mt-10) REVERT: F 447 HIS cc_start: 0.7340 (p-80) cc_final: 0.7096 (p-80) REVERT: F 469 MET cc_start: 0.7001 (mtp) cc_final: 0.6776 (mtp) REVERT: G 11 LYS cc_start: 0.8297 (tptt) cc_final: 0.8050 (tptt) REVERT: G 14 ILE cc_start: 0.8079 (mt) cc_final: 0.7389 (mt) REVERT: G 15 ASN cc_start: 0.7776 (m-40) cc_final: 0.7291 (m-40) REVERT: G 18 LYS cc_start: 0.8207 (mttm) cc_final: 0.7585 (mttm) REVERT: G 22 GLN cc_start: 0.7762 (mt0) cc_final: 0.7562 (mt0) REVERT: G 25 LYS cc_start: 0.8149 (tptt) cc_final: 0.7416 (tptt) REVERT: G 27 MET cc_start: 0.7221 (mtp) cc_final: 0.6742 (mtp) REVERT: G 29 MET cc_start: 0.8189 (mmm) cc_final: 0.7849 (mmp) REVERT: G 39 GLU cc_start: 0.8395 (OUTLIER) cc_final: 0.8158 (tt0) REVERT: G 70 MET cc_start: 0.4544 (mmm) cc_final: 0.4197 (mmm) REVERT: G 87 ASP cc_start: 0.5398 (OUTLIER) cc_final: 0.5042 (t0) REVERT: G 134 MET cc_start: 0.4826 (mtm) cc_final: 0.4526 (mtm) REVERT: G 145 ASP cc_start: 0.7081 (m-30) cc_final: 0.6634 (m-30) REVERT: G 146 GLN cc_start: 0.7823 (OUTLIER) cc_final: 0.7155 (pp30) REVERT: G 154 GLU cc_start: 0.6640 (OUTLIER) cc_final: 0.5894 (pp20) REVERT: G 177 HIS cc_start: 0.7697 (t-90) cc_final: 0.7437 (t-90) REVERT: G 187 THR cc_start: 0.7386 (OUTLIER) cc_final: 0.6959 (p) REVERT: G 232 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8187 (mt) REVERT: G 236 LYS cc_start: 0.8683 (mmmt) cc_final: 0.7953 (mmmt) REVERT: G 256 GLU cc_start: 0.7319 (tp30) cc_final: 0.6913 (tp30) REVERT: G 259 ARG cc_start: 0.7638 (ptm-80) cc_final: 0.7256 (ptm-80) REVERT: G 267 ARG cc_start: 0.7676 (mtm-85) cc_final: 0.7390 (mtm-85) outliers start: 100 outliers final: 54 residues processed: 1225 average time/residue: 0.1882 time to fit residues: 343.2182 Evaluate side-chains 1254 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 77 poor density : 1177 time to evaluate : 0.793 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 97 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 177 SER Chi-restraints excluded: chain A residue 236 PHE Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain B residue 59 VAL Chi-restraints excluded: chain B residue 123 THR Chi-restraints excluded: chain B residue 140 ARG Chi-restraints excluded: chain B residue 185 ASN Chi-restraints excluded: chain B residue 214 LYS Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain C residue 34 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 168 ILE Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 259 GLN Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 456 VAL Chi-restraints excluded: chain E residue 14 VAL Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 75 GLU Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 231 THR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 256 ARG Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain F residue 351 SER Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 53 optimal weight: 2.9990 chunk 234 optimal weight: 0.3980 chunk 89 optimal weight: 20.0000 chunk 260 optimal weight: 8.9990 chunk 48 optimal weight: 6.9990 chunk 307 optimal weight: 0.9980 chunk 222 optimal weight: 0.6980 chunk 76 optimal weight: 2.9990 chunk 254 optimal weight: 8.9990 chunk 74 optimal weight: 0.9990 chunk 12 optimal weight: 0.0570 overall best weight: 0.6300 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 358 ASN A 433 GLN A 469 GLN B 185 ASN B 230 GLN B 255 HIS ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN E 415 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4139 r_free = 0.4139 target = 0.158220 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3864 r_free = 0.3864 target = 0.134953 restraints weight = 45335.344| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.139906 restraints weight = 24549.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.3964 r_free = 0.3964 target = 0.143191 restraints weight = 15364.131| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.3990 r_free = 0.3990 target = 0.145386 restraints weight = 10590.141| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.4008 r_free = 0.4008 target = 0.146951 restraints weight = 7889.937| |-----------------------------------------------------------------------------| r_work (final): 0.4002 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6900 moved from start: 0.3590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 24579 Z= 0.115 Angle : 0.547 9.646 33325 Z= 0.294 Chirality : 0.044 0.219 3836 Planarity : 0.004 0.050 4348 Dihedral : 8.244 89.705 3583 Min Nonbonded Distance : 1.941 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 4.38 % Allowed : 21.93 % Favored : 73.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.75 (0.15), residues: 3104 helix: 1.44 (0.14), residues: 1271 sheet: 0.33 (0.21), residues: 545 loop : -0.30 (0.17), residues: 1288 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG B 476 TYR 0.022 0.001 TYR G 103 PHE 0.034 0.001 PHE B 494 HIS 0.009 0.001 HIS B 425 Details of bonding type rmsd covalent geometry : bond 0.00224 (24579) covalent geometry : angle 0.54749 (33325) hydrogen bonds : bond 0.04758 ( 1153) hydrogen bonds : angle 5.05043 ( 3315) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1287 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 1175 time to evaluate : 0.728 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 33 GLN cc_start: 0.7237 (mt0) cc_final: 0.7016 (mt0) REVERT: A 47 VAL cc_start: 0.8127 (OUTLIER) cc_final: 0.7835 (m) REVERT: A 48 MET cc_start: 0.7440 (mtm) cc_final: 0.7084 (mtm) REVERT: A 83 LYS cc_start: 0.8227 (mttt) cc_final: 0.7786 (mttt) REVERT: A 95 MET cc_start: 0.7518 (tpt) cc_final: 0.7239 (tpt) REVERT: A 109 ASN cc_start: 0.7650 (t0) cc_final: 0.7223 (t0) REVERT: A 113 GLN cc_start: 0.7403 (mt0) cc_final: 0.6960 (mt0) REVERT: A 134 PRO cc_start: 0.7841 (Cg_exo) cc_final: 0.7196 (Cg_endo) REVERT: A 139 ARG cc_start: 0.7335 (mtt-85) cc_final: 0.6977 (mtt-85) REVERT: A 144 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7348 (pt0) REVERT: A 157 VAL cc_start: 0.7856 (t) cc_final: 0.7597 (t) REVERT: A 175 LYS cc_start: 0.7719 (mtmm) cc_final: 0.7374 (mtmm) REVERT: A 185 ASN cc_start: 0.8641 (t0) cc_final: 0.8139 (t0) REVERT: A 191 MET cc_start: 0.6889 (tpp) cc_final: 0.6575 (tpp) REVERT: A 192 ILE cc_start: 0.8245 (mt) cc_final: 0.7302 (mt) REVERT: A 195 TYR cc_start: 0.7343 (t80) cc_final: 0.7134 (t80) REVERT: A 207 THR cc_start: 0.8585 (m) cc_final: 0.8351 (p) REVERT: A 209 VAL cc_start: 0.8426 (t) cc_final: 0.8120 (t) REVERT: A 210 GLU cc_start: 0.7974 (mm-30) cc_final: 0.6336 (mm-30) REVERT: A 213 ARG cc_start: 0.8069 (ttm110) cc_final: 0.7315 (ttm110) REVERT: A 214 LYS cc_start: 0.8467 (ttpt) cc_final: 0.8052 (ttpt) REVERT: A 224 VAL cc_start: 0.7761 (t) cc_final: 0.7512 (p) REVERT: A 245 MET cc_start: 0.7444 (mtt) cc_final: 0.7022 (mtt) REVERT: A 266 GLN cc_start: 0.8314 (tt0) cc_final: 0.8015 (tm-30) REVERT: A 271 ARG cc_start: 0.8223 (ttp-170) cc_final: 0.7971 (ttp-110) REVERT: A 272 GLU cc_start: 0.7945 (mt-10) cc_final: 0.7448 (mt-10) REVERT: A 275 LEU cc_start: 0.8245 (mt) cc_final: 0.7828 (mt) REVERT: A 284 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6520 (mp0) REVERT: A 286 TYR cc_start: 0.7768 (m-80) cc_final: 0.7239 (m-80) REVERT: A 321 THR cc_start: 0.5404 (OUTLIER) cc_final: 0.5102 (t) REVERT: A 346 SER cc_start: 0.7726 (p) cc_final: 0.7297 (p) REVERT: A 350 PHE cc_start: 0.7994 (m-80) cc_final: 0.7719 (m-80) REVERT: A 365 ARG cc_start: 0.7628 (mmt-90) cc_final: 0.7098 (mmt90) REVERT: A 373 LYS cc_start: 0.8031 (ttpp) cc_final: 0.7534 (ttpp) REVERT: A 375 MET cc_start: 0.7598 (tpp) cc_final: 0.7373 (tpp) REVERT: A 377 LYS cc_start: 0.8093 (tttp) cc_final: 0.7579 (tttp) REVERT: A 385 ASP cc_start: 0.8175 (m-30) cc_final: 0.7864 (m-30) REVERT: A 391 GLU cc_start: 0.7654 (tp30) cc_final: 0.7185 (tp30) REVERT: A 418 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7077 (mt-10) REVERT: A 420 LEU cc_start: 0.7929 (mt) cc_final: 0.7650 (mt) REVERT: A 440 LEU cc_start: 0.8558 (tp) cc_final: 0.8204 (tp) REVERT: A 454 ARG cc_start: 0.7543 (mmm-85) cc_final: 0.7058 (mmt180) REVERT: A 460 PHE cc_start: 0.7830 (t80) cc_final: 0.7299 (t80) REVERT: A 473 GLU cc_start: 0.7262 (mm-30) cc_final: 0.6562 (mm-30) REVERT: A 476 ARG cc_start: 0.7837 (mtt180) cc_final: 0.7268 (mtm-85) REVERT: B 33 GLN cc_start: 0.7261 (mt0) cc_final: 0.6909 (mt0) REVERT: B 49 SER cc_start: 0.7856 (t) cc_final: 0.7551 (p) REVERT: B 79 TYR cc_start: 0.7156 (p90) cc_final: 0.6712 (p90) REVERT: B 87 GLU cc_start: 0.6816 (tp30) cc_final: 0.6218 (tp30) REVERT: B 94 ILE cc_start: 0.8318 (mm) cc_final: 0.7956 (mm) REVERT: B 96 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6896 (mt-10) REVERT: B 122 GLU cc_start: 0.7260 (tp30) cc_final: 0.6941 (tp30) REVERT: B 129 ILE cc_start: 0.7788 (OUTLIER) cc_final: 0.7139 (mp) REVERT: B 137 MET cc_start: 0.6701 (mmm) cc_final: 0.6333 (tmm) REVERT: B 140 ARG cc_start: 0.6528 (OUTLIER) cc_final: 0.6176 (ttt-90) REVERT: B 144 GLU cc_start: 0.7206 (pt0) cc_final: 0.6971 (pt0) REVERT: B 163 GLN cc_start: 0.7680 (tt0) cc_final: 0.7353 (tt0) REVERT: B 164 ARG cc_start: 0.7339 (mtm180) cc_final: 0.6540 (mtm180) REVERT: B 165 GLU cc_start: 0.6706 (tp30) cc_final: 0.6155 (tp30) REVERT: B 178 VAL cc_start: 0.7994 (t) cc_final: 0.7780 (m) REVERT: B 206 ARG cc_start: 0.7796 (ttt180) cc_final: 0.7294 (tpp80) REVERT: B 230 GLN cc_start: 0.7882 (mp10) cc_final: 0.7223 (mp10) REVERT: B 247 GLU cc_start: 0.7603 (pt0) cc_final: 0.7038 (pt0) REVERT: B 250 MET cc_start: 0.7080 (ttp) cc_final: 0.6696 (ttp) REVERT: B 252 LYS cc_start: 0.8430 (mtpp) cc_final: 0.8077 (mtmm) REVERT: B 266 GLN cc_start: 0.8130 (tt0) cc_final: 0.7862 (tt0) REVERT: B 286 TYR cc_start: 0.7712 (m-80) cc_final: 0.7485 (m-80) REVERT: B 294 HIS cc_start: 0.8122 (m170) cc_final: 0.7838 (m90) REVERT: B 299 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7373 (mm-30) REVERT: B 300 ARG cc_start: 0.7654 (mtt180) cc_final: 0.7372 (mtt180) REVERT: B 343 PHE cc_start: 0.7722 (t80) cc_final: 0.7438 (t80) REVERT: B 345 GLN cc_start: 0.7081 (OUTLIER) cc_final: 0.6483 (tt0) REVERT: B 348 LEU cc_start: 0.6879 (OUTLIER) cc_final: 0.6676 (tp) REVERT: B 358 ASN cc_start: 0.8264 (t0) cc_final: 0.8009 (t0) REVERT: B 375 MET cc_start: 0.6909 (tpp) cc_final: 0.6480 (tpp) REVERT: B 377 LYS cc_start: 0.8446 (tttp) cc_final: 0.8062 (tttp) REVERT: B 407 GLN cc_start: 0.8043 (mt0) cc_final: 0.7529 (mt0) REVERT: B 409 LYS cc_start: 0.8744 (tptt) cc_final: 0.7997 (tptt) REVERT: B 420 LEU cc_start: 0.8529 (mt) cc_final: 0.8258 (mt) REVERT: B 421 LYS cc_start: 0.8273 (mttt) cc_final: 0.7775 (mttt) REVERT: B 425 HIS cc_start: 0.7318 (m-70) cc_final: 0.6995 (m-70) REVERT: B 461 TYR cc_start: 0.7985 (m-80) cc_final: 0.7656 (m-80) REVERT: B 463 PHE cc_start: 0.7536 (t80) cc_final: 0.6954 (t80) REVERT: C 45 ASP cc_start: 0.8046 (m-30) cc_final: 0.7228 (p0) REVERT: C 49 SER cc_start: 0.8118 (t) cc_final: 0.7833 (p) REVERT: C 132 ARG cc_start: 0.7505 (mtt-85) cc_final: 0.7113 (mtt-85) REVERT: C 139 ARG cc_start: 0.7076 (mtt90) cc_final: 0.6448 (mtt90) REVERT: C 144 GLU cc_start: 0.7211 (pt0) cc_final: 0.6999 (pt0) REVERT: C 146 LEU cc_start: 0.8198 (tp) cc_final: 0.7897 (tp) REVERT: C 164 ARG cc_start: 0.7273 (mtm180) cc_final: 0.6391 (mtm110) REVERT: C 200 GLN cc_start: 0.6677 (mm-40) cc_final: 0.6050 (mm-40) REVERT: C 247 GLU cc_start: 0.7872 (pt0) cc_final: 0.7517 (pt0) REVERT: C 250 MET cc_start: 0.7155 (ttp) cc_final: 0.6621 (ttp) REVERT: C 252 LYS cc_start: 0.8314 (mtpp) cc_final: 0.7603 (mtpp) REVERT: C 263 LEU cc_start: 0.8016 (mt) cc_final: 0.7552 (mt) REVERT: C 266 GLN cc_start: 0.8175 (tt0) cc_final: 0.7819 (tt0) REVERT: C 271 ARG cc_start: 0.7752 (ttp-170) cc_final: 0.7365 (ptp-170) REVERT: C 272 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7252 (mt-10) REVERT: C 276 LEU cc_start: 0.8304 (mt) cc_final: 0.8089 (mt) REVERT: C 277 LEU cc_start: 0.8516 (mt) cc_final: 0.8294 (mt) REVERT: C 279 ARG cc_start: 0.7952 (mtt90) cc_final: 0.7710 (mtt90) REVERT: C 283 ARG cc_start: 0.7722 (ttm170) cc_final: 0.7385 (ttm170) REVERT: C 284 GLU cc_start: 0.7404 (mm-30) cc_final: 0.6930 (mm-30) REVERT: C 296 ARG cc_start: 0.7957 (mtm110) cc_final: 0.7584 (mtm110) REVERT: C 320 GLU cc_start: 0.7184 (tt0) cc_final: 0.6952 (tt0) REVERT: C 327 SER cc_start: 0.8005 (m) cc_final: 0.7671 (p) REVERT: C 333 ASN cc_start: 0.8375 (m-40) cc_final: 0.8076 (m110) REVERT: C 354 ARG cc_start: 0.7051 (mtt90) cc_final: 0.6466 (mtt90) REVERT: C 361 LEU cc_start: 0.8565 (mp) cc_final: 0.8144 (mp) REVERT: C 373 LYS cc_start: 0.7805 (ttpp) cc_final: 0.7223 (ttpp) REVERT: C 377 LYS cc_start: 0.8385 (tttp) cc_final: 0.7926 (tttp) REVERT: C 409 LYS cc_start: 0.8118 (tptt) cc_final: 0.7378 (tptt) REVERT: C 415 ARG cc_start: 0.7920 (mtt90) cc_final: 0.7570 (mtt90) REVERT: C 417 VAL cc_start: 0.8161 (OUTLIER) cc_final: 0.7677 (p) REVERT: C 418 GLU cc_start: 0.7939 (mm-30) cc_final: 0.6747 (mm-30) REVERT: C 421 LYS cc_start: 0.7618 (mttp) cc_final: 0.7034 (mttp) REVERT: C 430 VAL cc_start: 0.7647 (p) cc_final: 0.7271 (m) REVERT: C 433 GLN cc_start: 0.7995 (mt0) cc_final: 0.7560 (mt0) REVERT: C 455 ARG cc_start: 0.8512 (ttp80) cc_final: 0.7899 (ttp80) REVERT: C 463 PHE cc_start: 0.7949 (t80) cc_final: 0.7550 (t80) REVERT: C 489 LYS cc_start: 0.8236 (tttt) cc_final: 0.7833 (tttt) REVERT: C 494 PHE cc_start: 0.8661 (t80) cc_final: 0.8325 (t80) REVERT: C 496 LYS cc_start: 0.8660 (mttt) cc_final: 0.8303 (mttt) REVERT: C 498 PHE cc_start: 0.7383 (t80) cc_final: 0.6119 (t80) REVERT: D 8 GLN cc_start: 0.7203 (mt0) cc_final: 0.6709 (mt0) REVERT: D 17 LYS cc_start: 0.7901 (tttt) cc_final: 0.7107 (tttt) REVERT: D 54 LEU cc_start: 0.7858 (mt) cc_final: 0.7598 (mt) REVERT: D 60 ARG cc_start: 0.7396 (mtt90) cc_final: 0.7075 (mtt180) REVERT: D 72 ARG cc_start: 0.7574 (mtm180) cc_final: 0.7154 (mtm-85) REVERT: D 75 GLU cc_start: 0.7329 (tt0) cc_final: 0.6961 (tt0) REVERT: D 89 GLU cc_start: 0.7536 (mm-30) cc_final: 0.6850 (mm-30) REVERT: D 92 LEU cc_start: 0.8009 (mt) cc_final: 0.7295 (mt) REVERT: D 101 GLU cc_start: 0.7391 (mm-30) cc_final: 0.7185 (mm-30) REVERT: D 114 ARG cc_start: 0.7795 (ttt90) cc_final: 0.7498 (ttt90) REVERT: D 120 ARG cc_start: 0.7528 (ttt180) cc_final: 0.6749 (ttt180) REVERT: D 145 LEU cc_start: 0.8049 (mt) cc_final: 0.7821 (mt) REVERT: D 150 LYS cc_start: 0.8090 (ttpt) cc_final: 0.7513 (ttpt) REVERT: D 170 GLU cc_start: 0.7772 (tp30) cc_final: 0.7345 (tp30) REVERT: D 197 ASP cc_start: 0.7319 (t0) cc_final: 0.6959 (t0) REVERT: D 199 TYR cc_start: 0.8145 (t80) cc_final: 0.7815 (t80) REVERT: D 202 MET cc_start: 0.7720 (mmt) cc_final: 0.7262 (mmt) REVERT: D 203 LYS cc_start: 0.8197 (mmmm) cc_final: 0.7476 (mmmm) REVERT: D 210 LYS cc_start: 0.7529 (mtmm) cc_final: 0.7258 (mtmm) REVERT: D 226 MET cc_start: 0.7153 (ttp) cc_final: 0.6859 (ttp) REVERT: D 233 LEU cc_start: 0.8347 (tp) cc_final: 0.8057 (tp) REVERT: D 235 MET cc_start: 0.7769 (mtt) cc_final: 0.7319 (mmm) REVERT: D 239 PHE cc_start: 0.7939 (m-80) cc_final: 0.7708 (m-80) REVERT: D 242 GLU cc_start: 0.7539 (mm-30) cc_final: 0.7014 (mm-30) REVERT: D 243 GLN cc_start: 0.7898 (mm-40) cc_final: 0.7307 (mm-40) REVERT: D 268 LEU cc_start: 0.8247 (mt) cc_final: 0.7888 (mt) REVERT: D 270 ARG cc_start: 0.7130 (mtt180) cc_final: 0.6776 (mtt180) REVERT: D 277 TYR cc_start: 0.7388 (m-80) cc_final: 0.7055 (m-80) REVERT: D 278 GLN cc_start: 0.7747 (pm20) cc_final: 0.7221 (pm20) REVERT: D 284 GLU cc_start: 0.7588 (mt-10) cc_final: 0.6708 (mt-10) REVERT: D 290 GLU cc_start: 0.7196 (mm-30) cc_final: 0.6707 (mm-30) REVERT: D 291 ARG cc_start: 0.7870 (mtm180) cc_final: 0.7528 (mtm180) REVERT: D 322 PHE cc_start: 0.8012 (m-80) cc_final: 0.7532 (t80) REVERT: D 333 ARG cc_start: 0.7690 (OUTLIER) cc_final: 0.6857 (ttm110) REVERT: D 337 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7649 (mt-10) REVERT: D 344 VAL cc_start: 0.7493 (m) cc_final: 0.7200 (t) REVERT: D 357 GLU cc_start: 0.7771 (pt0) cc_final: 0.7521 (pt0) REVERT: D 364 TYR cc_start: 0.8244 (t80) cc_final: 0.7914 (t80) REVERT: D 370 VAL cc_start: 0.8184 (t) cc_final: 0.7858 (m) REVERT: D 371 GLN cc_start: 0.7970 (mt0) cc_final: 0.7668 (mt0) REVERT: D 378 LYS cc_start: 0.8715 (OUTLIER) cc_final: 0.8421 (tptt) REVERT: D 380 LEU cc_start: 0.7852 (mt) cc_final: 0.7445 (mt) REVERT: D 382 ASP cc_start: 0.7668 (OUTLIER) cc_final: 0.7184 (t0) REVERT: D 386 ILE cc_start: 0.7428 (mt) cc_final: 0.7122 (mt) REVERT: D 390 ASP cc_start: 0.7189 (p0) cc_final: 0.6823 (p0) REVERT: D 391 GLU cc_start: 0.7522 (mm-30) cc_final: 0.7322 (mm-30) REVERT: D 400 VAL cc_start: 0.8759 (t) cc_final: 0.8507 (m) REVERT: D 404 ARG cc_start: 0.8106 (mmm160) cc_final: 0.7495 (mmm-85) REVERT: D 405 ARG cc_start: 0.7913 (mpt180) cc_final: 0.7315 (mtt-85) REVERT: D 415 HIS cc_start: 0.7793 (m-70) cc_final: 0.7475 (m-70) REVERT: D 435 ARG cc_start: 0.7409 (ttp80) cc_final: 0.6334 (ttp80) REVERT: D 438 LYS cc_start: 0.8518 (tttp) cc_final: 0.7849 (tttp) REVERT: D 439 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7292 (mm-30) REVERT: D 442 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7617 (mt-10) REVERT: D 465 LYS cc_start: 0.8032 (tttt) cc_final: 0.7660 (tttt) REVERT: E 10 MET cc_start: 0.6990 (OUTLIER) cc_final: 0.6786 (ptp) REVERT: E 16 VAL cc_start: 0.7610 (t) cc_final: 0.7330 (p) REVERT: E 32 ILE cc_start: 0.7126 (mt) cc_final: 0.6834 (mt) REVERT: E 70 LEU cc_start: 0.7710 (mt) cc_final: 0.7389 (mt) REVERT: E 89 GLU cc_start: 0.6973 (mm-30) cc_final: 0.6609 (mm-30) REVERT: E 104 ASP cc_start: 0.6989 (p0) cc_final: 0.6482 (p0) REVERT: E 124 LYS cc_start: 0.6951 (mttt) cc_final: 0.6745 (mttt) REVERT: E 131 GLU cc_start: 0.6968 (tt0) cc_final: 0.6648 (tm-30) REVERT: E 133 GLU cc_start: 0.7201 (mt-10) cc_final: 0.6954 (mm-30) REVERT: E 144 LEU cc_start: 0.7989 (tp) cc_final: 0.7708 (tp) REVERT: E 164 LYS cc_start: 0.7884 (mtpt) cc_final: 0.7504 (mtpt) REVERT: E 167 LEU cc_start: 0.8465 (tp) cc_final: 0.8158 (tp) REVERT: E 170 GLU cc_start: 0.7685 (tp30) cc_final: 0.6889 (tp30) REVERT: E 179 HIS cc_start: 0.7051 (m-70) cc_final: 0.6639 (m170) REVERT: E 193 ARG cc_start: 0.7574 (ttp80) cc_final: 0.7361 (ptm-80) REVERT: E 196 ASN cc_start: 0.7547 (t0) cc_final: 0.7213 (t0) REVERT: E 202 MET cc_start: 0.7217 (mmt) cc_final: 0.6592 (mmt) REVERT: E 203 LYS cc_start: 0.8355 (tppt) cc_final: 0.7712 (tppt) REVERT: E 213 MET cc_start: 0.6225 (mtp) cc_final: 0.5809 (mtp) REVERT: E 230 LEU cc_start: 0.8474 (mt) cc_final: 0.8246 (mt) REVERT: E 237 GLU cc_start: 0.8028 (tt0) cc_final: 0.7451 (mt-10) REVERT: E 248 LEU cc_start: 0.6442 (OUTLIER) cc_final: 0.6111 (tt) REVERT: E 262 SER cc_start: 0.7773 (t) cc_final: 0.7433 (p) REVERT: E 264 VAL cc_start: 0.8497 (t) cc_final: 0.8153 (p) REVERT: E 268 LEU cc_start: 0.8897 (mm) cc_final: 0.8522 (mm) REVERT: E 271 MET cc_start: 0.7420 (mtp) cc_final: 0.7151 (mtp) REVERT: E 277 TYR cc_start: 0.7690 (m-10) cc_final: 0.6989 (m-80) REVERT: E 284 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7045 (mt-10) REVERT: E 289 GLN cc_start: 0.7808 (mm-40) cc_final: 0.7316 (mm-40) REVERT: E 291 ARG cc_start: 0.7712 (mtp180) cc_final: 0.7314 (mtp180) REVERT: E 362 GLU cc_start: 0.7694 (pm20) cc_final: 0.7488 (pm20) REVERT: E 365 GLN cc_start: 0.8255 (mt0) cc_final: 0.7800 (mt0) REVERT: E 369 LYS cc_start: 0.8268 (mtmt) cc_final: 0.7627 (mtmt) REVERT: E 372 GLN cc_start: 0.7958 (mt0) cc_final: 0.7589 (mt0) REVERT: E 375 GLN cc_start: 0.8123 (tp40) cc_final: 0.7876 (tp40) REVERT: E 376 ARG cc_start: 0.8056 (tpt170) cc_final: 0.7594 (tpt170) REVERT: E 378 LYS cc_start: 0.8101 (ttmm) cc_final: 0.7592 (ttpt) REVERT: E 379 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7286 (mt-10) REVERT: E 381 GLN cc_start: 0.7552 (mt0) cc_final: 0.6883 (mt0) REVERT: E 382 ASP cc_start: 0.7745 (p0) cc_final: 0.7500 (p0) REVERT: E 389 MET cc_start: 0.7856 (mmm) cc_final: 0.7627 (mmm) REVERT: E 406 ILE cc_start: 0.8295 (mt) cc_final: 0.8090 (mt) REVERT: E 418 GLU cc_start: 0.7493 (tp30) cc_final: 0.7118 (tp30) REVERT: E 437 PHE cc_start: 0.8049 (m-80) cc_final: 0.7579 (m-80) REVERT: E 445 TYR cc_start: 0.6767 (m-80) cc_final: 0.6481 (m-80) REVERT: E 454 ARG cc_start: 0.7579 (ttm-80) cc_final: 0.7091 (ttm-80) REVERT: E 460 GLU cc_start: 0.7591 (mp0) cc_final: 0.7273 (mp0) REVERT: E 461 GLU cc_start: 0.8280 (mt-10) cc_final: 0.7948 (mt-10) REVERT: E 465 LYS cc_start: 0.8868 (mttt) cc_final: 0.8581 (mptt) REVERT: F 15 ASP cc_start: 0.6330 (m-30) cc_final: 0.6001 (m-30) REVERT: F 27 TYR cc_start: 0.8235 (m-80) cc_final: 0.7255 (m-80) REVERT: F 34 HIS cc_start: 0.6202 (t-90) cc_final: 0.5928 (t-90) REVERT: F 72 ARG cc_start: 0.7234 (mtm-85) cc_final: 0.6901 (mtm180) REVERT: F 89 GLU cc_start: 0.7057 (tp30) cc_final: 0.6564 (tp30) REVERT: F 101 GLU cc_start: 0.7529 (mt-10) cc_final: 0.7160 (mt-10) REVERT: F 114 ARG cc_start: 0.7180 (ttp-170) cc_final: 0.6436 (ttp-170) REVERT: F 120 ARG cc_start: 0.7712 (OUTLIER) cc_final: 0.7233 (ptm-80) REVERT: F 143 ASP cc_start: 0.7700 (m-30) cc_final: 0.7387 (t0) REVERT: F 150 LYS cc_start: 0.7839 (ttmt) cc_final: 0.7471 (ttmt) REVERT: F 168 ILE cc_start: 0.8661 (mt) cc_final: 0.8434 (mt) REVERT: F 198 LEU cc_start: 0.8394 (tp) cc_final: 0.6991 (tp) REVERT: F 201 GLU cc_start: 0.7144 (tp30) cc_final: 0.6379 (tp30) REVERT: F 202 MET cc_start: 0.7576 (mmp) cc_final: 0.6613 (mmp) REVERT: F 203 LYS cc_start: 0.8284 (mtpp) cc_final: 0.7799 (mtpp) REVERT: F 220 GLU cc_start: 0.7458 (mm-30) cc_final: 0.7118 (mm-30) REVERT: F 230 LEU cc_start: 0.8367 (mp) cc_final: 0.8129 (tp) REVERT: F 234 THR cc_start: 0.8715 (t) cc_final: 0.8456 (p) REVERT: F 240 ARG cc_start: 0.6845 (OUTLIER) cc_final: 0.6359 (tmm-80) REVERT: F 242 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7412 (mm-30) REVERT: F 247 VAL cc_start: 0.8289 (t) cc_final: 0.8066 (p) REVERT: F 248 LEU cc_start: 0.7983 (mt) cc_final: 0.7693 (mt) REVERT: F 256 ARG cc_start: 0.7483 (OUTLIER) cc_final: 0.6904 (mpt180) REVERT: F 278 GLN cc_start: 0.7909 (pm20) cc_final: 0.7495 (pm20) REVERT: F 287 GLN cc_start: 0.7770 (mt0) cc_final: 0.7462 (mt0) REVERT: F 291 ARG cc_start: 0.7883 (mtp180) cc_final: 0.7488 (ttm110) REVERT: F 308 VAL cc_start: 0.7895 (t) cc_final: 0.7570 (p) REVERT: F 332 GLU cc_start: 0.6860 (mm-30) cc_final: 0.6209 (mm-30) REVERT: F 334 LYS cc_start: 0.8247 (mttt) cc_final: 0.7738 (mttt) REVERT: F 338 MET cc_start: 0.7345 (ttm) cc_final: 0.6902 (ttm) REVERT: F 345 ASP cc_start: 0.7672 (t0) cc_final: 0.7139 (t0) REVERT: F 358 ILE cc_start: 0.8422 (mm) cc_final: 0.8092 (tp) REVERT: F 365 GLN cc_start: 0.8101 (tp40) cc_final: 0.7594 (tp40) REVERT: F 378 LYS cc_start: 0.8815 (OUTLIER) cc_final: 0.8474 (ttpt) REVERT: F 379 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7716 (mt-10) REVERT: F 405 ARG cc_start: 0.7931 (mpt180) cc_final: 0.7458 (tpp-160) REVERT: F 430 VAL cc_start: 0.8054 (t) cc_final: 0.7747 (t) REVERT: F 439 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7546 (mt-10) REVERT: F 469 MET cc_start: 0.6965 (mtp) cc_final: 0.6754 (mtp) REVERT: G 11 LYS cc_start: 0.8198 (tptt) cc_final: 0.7944 (tptt) REVERT: G 14 ILE cc_start: 0.7984 (mt) cc_final: 0.7285 (mt) REVERT: G 15 ASN cc_start: 0.7705 (m-40) cc_final: 0.7270 (m-40) REVERT: G 18 LYS cc_start: 0.8136 (mttm) cc_final: 0.7509 (mttm) REVERT: G 25 LYS cc_start: 0.8171 (tptt) cc_final: 0.7328 (tptt) REVERT: G 27 MET cc_start: 0.7109 (mtp) cc_final: 0.6748 (mtp) REVERT: G 29 MET cc_start: 0.8110 (mmm) cc_final: 0.7712 (mmp) REVERT: G 39 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.8129 (tt0) REVERT: G 41 ASN cc_start: 0.8341 (m-40) cc_final: 0.8103 (m-40) REVERT: G 43 LYS cc_start: 0.8550 (tmtt) cc_final: 0.8294 (tmtt) REVERT: G 70 MET cc_start: 0.4566 (mmm) cc_final: 0.4208 (mmm) REVERT: G 87 ASP cc_start: 0.5469 (OUTLIER) cc_final: 0.5130 (t0) REVERT: G 100 ARG cc_start: 0.8384 (ttm-80) cc_final: 0.8120 (ttm-80) REVERT: G 132 ARG cc_start: 0.8193 (mpt180) cc_final: 0.7890 (mpt180) REVERT: G 145 ASP cc_start: 0.7062 (m-30) cc_final: 0.6641 (m-30) REVERT: G 146 GLN cc_start: 0.7817 (OUTLIER) cc_final: 0.7145 (pp30) REVERT: G 154 GLU cc_start: 0.6645 (OUTLIER) cc_final: 0.5897 (pp20) REVERT: G 177 HIS cc_start: 0.7624 (t-90) cc_final: 0.7339 (t-90) REVERT: G 183 GLN cc_start: 0.7796 (mt0) cc_final: 0.7595 (mt0) REVERT: G 187 THR cc_start: 0.7503 (OUTLIER) cc_final: 0.7085 (p) REVERT: G 232 LEU cc_start: 0.8357 (OUTLIER) cc_final: 0.8138 (mt) REVERT: G 236 LYS cc_start: 0.8667 (mmmt) cc_final: 0.7918 (mmmt) REVERT: G 256 GLU cc_start: 0.7301 (tp30) cc_final: 0.6759 (tp30) REVERT: G 259 ARG cc_start: 0.7645 (ptm-80) cc_final: 0.7279 (ptm-80) REVERT: G 267 ARG cc_start: 0.7659 (mtm-85) cc_final: 0.7435 (mtm-85) outliers start: 112 outliers final: 56 residues processed: 1211 average time/residue: 0.1917 time to fit residues: 345.1443 Evaluate side-chains 1246 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 1166 time to evaluate : 0.769 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 236 PHE Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 321 THR Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain B residue 123 THR Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 140 ARG Chi-restraints excluded: chain B residue 168 ILE Chi-restraints excluded: chain B residue 173 THR Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain B residue 275 LEU Chi-restraints excluded: chain B residue 345 GLN Chi-restraints excluded: chain B residue 348 LEU Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 168 ILE Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain C residue 470 HIS Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 259 GLN Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 352 ARG Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 383 ILE Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 256 ARG Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 398 LEU Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 401 HIS Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 87 ASP Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 214 optimal weight: 8.9990 chunk 181 optimal weight: 8.9990 chunk 209 optimal weight: 8.9990 chunk 29 optimal weight: 10.0000 chunk 19 optimal weight: 7.9990 chunk 12 optimal weight: 0.0050 chunk 73 optimal weight: 0.9980 chunk 18 optimal weight: 6.9990 chunk 105 optimal weight: 10.0000 chunk 21 optimal weight: 5.9990 chunk 15 optimal weight: 4.9990 overall best weight: 3.8000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 109 ASN ** C 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN E 179 HIS E 415 HIS F 401 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.151048 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.127944 restraints weight = 45458.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3828 r_free = 0.3828 target = 0.132816 restraints weight = 24457.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 51)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.136011 restraints weight = 15223.411| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.138123 restraints weight = 10493.166| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.139620 restraints weight = 7853.131| |-----------------------------------------------------------------------------| r_work (final): 0.3891 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7046 moved from start: 0.4415 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 24579 Z= 0.272 Angle : 0.685 10.533 33325 Z= 0.383 Chirality : 0.048 0.213 3836 Planarity : 0.006 0.081 4348 Dihedral : 8.356 87.069 3581 Min Nonbonded Distance : 1.731 Molprobity Statistics. All-atom Clashscore : 8.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 5.00 % Allowed : 23.30 % Favored : 71.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.17 (0.15), residues: 3104 helix: 0.95 (0.14), residues: 1279 sheet: 0.16 (0.22), residues: 532 loop : -0.68 (0.17), residues: 1293 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 476 TYR 0.034 0.002 TYR A 461 PHE 0.040 0.002 PHE B 494 HIS 0.010 0.001 HIS B 425 Details of bonding type rmsd covalent geometry : bond 0.00480 (24579) covalent geometry : angle 0.68549 (33325) hydrogen bonds : bond 0.06094 ( 1153) hydrogen bonds : angle 5.60241 ( 3315) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1330 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 1202 time to evaluate : 0.885 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 36 ASP cc_start: 0.6937 (m-30) cc_final: 0.6734 (m-30) REVERT: A 47 VAL cc_start: 0.8173 (OUTLIER) cc_final: 0.7796 (m) REVERT: A 48 MET cc_start: 0.7241 (mtm) cc_final: 0.6864 (mtm) REVERT: A 83 LYS cc_start: 0.8306 (mttt) cc_final: 0.7867 (mttt) REVERT: A 84 GLU cc_start: 0.7110 (tm-30) cc_final: 0.6496 (tm-30) REVERT: A 108 VAL cc_start: 0.7870 (p) cc_final: 0.7280 (m) REVERT: A 109 ASN cc_start: 0.7926 (t0) cc_final: 0.7579 (t0) REVERT: A 113 GLN cc_start: 0.7928 (mt0) cc_final: 0.7468 (mt0) REVERT: A 139 ARG cc_start: 0.7473 (mtt-85) cc_final: 0.7228 (mtt180) REVERT: A 140 ARG cc_start: 0.7752 (mtp-110) cc_final: 0.7419 (mtp-110) REVERT: A 144 GLU cc_start: 0.7712 (pt0) cc_final: 0.7283 (pt0) REVERT: A 157 VAL cc_start: 0.8242 (OUTLIER) cc_final: 0.7989 (t) REVERT: A 170 ASP cc_start: 0.6788 (t0) cc_final: 0.6322 (m-30) REVERT: A 171 ARG cc_start: 0.7271 (OUTLIER) cc_final: 0.6394 (ptm-80) REVERT: A 173 THR cc_start: 0.8083 (m) cc_final: 0.7761 (p) REVERT: A 175 LYS cc_start: 0.8404 (mtmm) cc_final: 0.7985 (mtmm) REVERT: A 187 LYS cc_start: 0.8469 (tttm) cc_final: 0.8261 (ttmm) REVERT: A 191 MET cc_start: 0.6870 (tpp) cc_final: 0.6505 (tpp) REVERT: A 192 ILE cc_start: 0.8155 (mt) cc_final: 0.7059 (mt) REVERT: A 207 THR cc_start: 0.8599 (m) cc_final: 0.8333 (p) REVERT: A 210 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7519 (mm-30) REVERT: A 214 LYS cc_start: 0.8508 (ttpt) cc_final: 0.8140 (ttpt) REVERT: A 218 LEU cc_start: 0.7744 (tp) cc_final: 0.7334 (tp) REVERT: A 224 VAL cc_start: 0.7782 (t) cc_final: 0.7574 (p) REVERT: A 245 MET cc_start: 0.7630 (mtt) cc_final: 0.7190 (mtt) REVERT: A 266 GLN cc_start: 0.8504 (tt0) cc_final: 0.8146 (tm-30) REVERT: A 272 GLU cc_start: 0.7990 (mt-10) cc_final: 0.7501 (mt-10) REVERT: A 284 GLU cc_start: 0.7252 (OUTLIER) cc_final: 0.6414 (mp0) REVERT: A 286 TYR cc_start: 0.7894 (m-80) cc_final: 0.7102 (m-80) REVERT: A 346 SER cc_start: 0.8170 (p) cc_final: 0.7700 (p) REVERT: A 350 PHE cc_start: 0.8174 (m-80) cc_final: 0.7972 (m-80) REVERT: A 354 ARG cc_start: 0.7668 (mtt90) cc_final: 0.7016 (mtt90) REVERT: A 375 MET cc_start: 0.7712 (tpp) cc_final: 0.7321 (tpp) REVERT: A 377 LYS cc_start: 0.8182 (tttp) cc_final: 0.7689 (tttp) REVERT: A 383 ARG cc_start: 0.7789 (ttm-80) cc_final: 0.7540 (ttm170) REVERT: A 385 ASP cc_start: 0.8204 (m-30) cc_final: 0.7894 (m-30) REVERT: A 391 GLU cc_start: 0.7686 (tp30) cc_final: 0.7257 (tp30) REVERT: A 418 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7175 (mt-10) REVERT: A 420 LEU cc_start: 0.7990 (mt) cc_final: 0.7692 (mt) REVERT: A 440 LEU cc_start: 0.8647 (tp) cc_final: 0.8352 (tp) REVERT: A 455 ARG cc_start: 0.8195 (ttp80) cc_final: 0.7849 (ttp80) REVERT: A 457 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7457 (tm-30) REVERT: A 461 TYR cc_start: 0.8003 (m-80) cc_final: 0.7248 (m-80) REVERT: A 473 GLU cc_start: 0.7378 (mm-30) cc_final: 0.6968 (mm-30) REVERT: A 476 ARG cc_start: 0.7929 (mtt180) cc_final: 0.7376 (mtm-85) REVERT: B 49 SER cc_start: 0.8209 (t) cc_final: 0.7834 (p) REVERT: B 52 LEU cc_start: 0.8044 (mt) cc_final: 0.7837 (mt) REVERT: B 75 ILE cc_start: 0.8138 (mt) cc_final: 0.7895 (mt) REVERT: B 84 GLU cc_start: 0.6745 (tm-30) cc_final: 0.6342 (tm-30) REVERT: B 94 ILE cc_start: 0.8330 (mm) cc_final: 0.8002 (mm) REVERT: B 96 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6961 (mt-10) REVERT: B 122 GLU cc_start: 0.7533 (tp30) cc_final: 0.7147 (tp30) REVERT: B 129 ILE cc_start: 0.7818 (OUTLIER) cc_final: 0.7605 (pt) REVERT: B 137 MET cc_start: 0.6842 (mmm) cc_final: 0.6426 (tmm) REVERT: B 139 ARG cc_start: 0.7376 (mtt-85) cc_final: 0.7088 (mtt-85) REVERT: B 144 GLU cc_start: 0.7475 (pt0) cc_final: 0.7048 (pt0) REVERT: B 164 ARG cc_start: 0.7458 (mtm180) cc_final: 0.6847 (mtm-85) REVERT: B 165 GLU cc_start: 0.6800 (tp30) cc_final: 0.6269 (tp30) REVERT: B 189 GLN cc_start: 0.7744 (mp10) cc_final: 0.7434 (mp10) REVERT: B 206 ARG cc_start: 0.7818 (ttt180) cc_final: 0.7585 (tpp80) REVERT: B 230 GLN cc_start: 0.7639 (mp10) cc_final: 0.7278 (mp-120) REVERT: B 247 GLU cc_start: 0.7666 (pt0) cc_final: 0.7337 (pt0) REVERT: B 250 MET cc_start: 0.7372 (ttp) cc_final: 0.6945 (ttp) REVERT: B 256 VAL cc_start: 0.8513 (t) cc_final: 0.8299 (m) REVERT: B 266 GLN cc_start: 0.8118 (tt0) cc_final: 0.7895 (tt0) REVERT: B 300 ARG cc_start: 0.7756 (mtt180) cc_final: 0.7551 (mtt180) REVERT: B 333 ASN cc_start: 0.8702 (OUTLIER) cc_final: 0.8101 (t0) REVERT: B 334 VAL cc_start: 0.8763 (t) cc_final: 0.8384 (p) REVERT: B 345 GLN cc_start: 0.7097 (OUTLIER) cc_final: 0.6478 (tt0) REVERT: B 358 ASN cc_start: 0.8280 (t0) cc_final: 0.8065 (t0) REVERT: B 375 MET cc_start: 0.7162 (tpp) cc_final: 0.6604 (tpp) REVERT: B 377 LYS cc_start: 0.8579 (tttp) cc_final: 0.8261 (tttp) REVERT: B 407 GLN cc_start: 0.8147 (mt0) cc_final: 0.7639 (mt0) REVERT: B 409 LYS cc_start: 0.8728 (tptt) cc_final: 0.8116 (tptt) REVERT: B 420 LEU cc_start: 0.8659 (mt) cc_final: 0.8417 (mt) REVERT: B 421 LYS cc_start: 0.8230 (mttt) cc_final: 0.7748 (mttt) REVERT: B 422 GLN cc_start: 0.7400 (tp-100) cc_final: 0.7189 (tp-100) REVERT: B 423 ASP cc_start: 0.8067 (p0) cc_final: 0.7793 (p0) REVERT: B 461 TYR cc_start: 0.8063 (m-80) cc_final: 0.7671 (m-80) REVERT: C 45 ASP cc_start: 0.8317 (m-30) cc_final: 0.7518 (p0) REVERT: C 49 SER cc_start: 0.8037 (t) cc_final: 0.7614 (p) REVERT: C 62 MET cc_start: 0.5991 (ttt) cc_final: 0.5786 (ttt) REVERT: C 69 ASN cc_start: 0.7760 (p0) cc_final: 0.7425 (p0) REVERT: C 93 ARG cc_start: 0.7366 (ptt180) cc_final: 0.7059 (ptt180) REVERT: C 127 ARG cc_start: 0.7110 (mtp85) cc_final: 0.6685 (mtp85) REVERT: C 132 ARG cc_start: 0.7659 (mtt-85) cc_final: 0.7272 (mtt-85) REVERT: C 139 ARG cc_start: 0.7047 (mtt90) cc_final: 0.6468 (mtt90) REVERT: C 144 GLU cc_start: 0.7284 (pt0) cc_final: 0.6954 (pt0) REVERT: C 146 LEU cc_start: 0.8338 (tp) cc_final: 0.8103 (tp) REVERT: C 151 LYS cc_start: 0.7869 (mtmt) cc_final: 0.7655 (mtmt) REVERT: C 185 ASN cc_start: 0.7963 (t0) cc_final: 0.7204 (t0) REVERT: C 186 GLN cc_start: 0.7464 (mm110) cc_final: 0.7049 (mm110) REVERT: C 196 VAL cc_start: 0.7404 (t) cc_final: 0.7044 (m) REVERT: C 200 GLN cc_start: 0.7165 (mm-40) cc_final: 0.6461 (mm-40) REVERT: C 202 GLU cc_start: 0.7948 (tp30) cc_final: 0.7349 (tp30) REVERT: C 247 GLU cc_start: 0.7962 (pt0) cc_final: 0.7100 (pt0) REVERT: C 250 MET cc_start: 0.7315 (ttp) cc_final: 0.6786 (ttp) REVERT: C 252 LYS cc_start: 0.8366 (mtpp) cc_final: 0.7630 (mtpp) REVERT: C 263 LEU cc_start: 0.8064 (mt) cc_final: 0.7639 (mt) REVERT: C 266 GLN cc_start: 0.8343 (tt0) cc_final: 0.7998 (tt0) REVERT: C 272 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7509 (mt-10) REVERT: C 276 LEU cc_start: 0.8454 (mt) cc_final: 0.8219 (mt) REVERT: C 277 LEU cc_start: 0.8618 (mt) cc_final: 0.8321 (mt) REVERT: C 279 ARG cc_start: 0.8008 (mtt90) cc_final: 0.7790 (mtt90) REVERT: C 284 GLU cc_start: 0.7470 (mm-30) cc_final: 0.6986 (mm-30) REVERT: C 296 ARG cc_start: 0.7896 (mtm110) cc_final: 0.7571 (mtm110) REVERT: C 322 GLN cc_start: 0.6931 (mm-40) cc_final: 0.6534 (mm-40) REVERT: C 333 ASN cc_start: 0.8414 (m-40) cc_final: 0.8165 (m110) REVERT: C 354 ARG cc_start: 0.6909 (mtt90) cc_final: 0.6398 (mtt90) REVERT: C 361 LEU cc_start: 0.8621 (mp) cc_final: 0.8147 (mp) REVERT: C 377 LYS cc_start: 0.8523 (tttp) cc_final: 0.8133 (tttp) REVERT: C 389 TYR cc_start: 0.7750 (t80) cc_final: 0.7208 (t80) REVERT: C 409 LYS cc_start: 0.8189 (tptt) cc_final: 0.7387 (tptt) REVERT: C 418 GLU cc_start: 0.8129 (mm-30) cc_final: 0.6901 (mm-30) REVERT: C 421 LYS cc_start: 0.7796 (mttp) cc_final: 0.7080 (mttp) REVERT: C 428 ILE cc_start: 0.8330 (mt) cc_final: 0.8080 (mm) REVERT: C 433 GLN cc_start: 0.8021 (mt0) cc_final: 0.7547 (mt0) REVERT: C 454 ARG cc_start: 0.7877 (ttt90) cc_final: 0.7558 (tpt90) REVERT: C 455 ARG cc_start: 0.8469 (ttp80) cc_final: 0.7518 (ttp80) REVERT: C 463 PHE cc_start: 0.8005 (t80) cc_final: 0.7644 (t80) REVERT: C 480 ASP cc_start: 0.7197 (t0) cc_final: 0.6928 (t0) REVERT: C 489 LYS cc_start: 0.8359 (tttt) cc_final: 0.7960 (tttt) REVERT: C 494 PHE cc_start: 0.8685 (t80) cc_final: 0.8453 (t80) REVERT: C 496 LYS cc_start: 0.8772 (mttt) cc_final: 0.8403 (mttt) REVERT: C 498 PHE cc_start: 0.7446 (t80) cc_final: 0.6436 (t80) REVERT: D 8 GLN cc_start: 0.7423 (mt0) cc_final: 0.6873 (mt0) REVERT: D 17 LYS cc_start: 0.7964 (tttt) cc_final: 0.7235 (tttt) REVERT: D 54 LEU cc_start: 0.7924 (mt) cc_final: 0.7698 (mt) REVERT: D 60 ARG cc_start: 0.7497 (mtt90) cc_final: 0.7157 (mtt180) REVERT: D 72 ARG cc_start: 0.7776 (mtm180) cc_final: 0.7364 (mtm-85) REVERT: D 75 GLU cc_start: 0.7429 (tt0) cc_final: 0.7066 (tt0) REVERT: D 85 VAL cc_start: 0.8298 (OUTLIER) cc_final: 0.8020 (p) REVERT: D 89 GLU cc_start: 0.7654 (mm-30) cc_final: 0.7168 (mm-30) REVERT: D 114 ARG cc_start: 0.7863 (ttt90) cc_final: 0.7598 (ttt90) REVERT: D 120 ARG cc_start: 0.7711 (ttt180) cc_final: 0.7068 (ttt180) REVERT: D 150 LYS cc_start: 0.8266 (ttpt) cc_final: 0.7677 (ttpt) REVERT: D 179 HIS cc_start: 0.7733 (t-90) cc_final: 0.7402 (t-170) REVERT: D 199 TYR cc_start: 0.8153 (t80) cc_final: 0.7869 (t80) REVERT: D 202 MET cc_start: 0.7905 (mmt) cc_final: 0.7468 (mmt) REVERT: D 203 LYS cc_start: 0.8204 (mmmm) cc_final: 0.7474 (mmmm) REVERT: D 210 LYS cc_start: 0.7856 (mtmm) cc_final: 0.7601 (mtmm) REVERT: D 226 MET cc_start: 0.7240 (ttp) cc_final: 0.6788 (ttp) REVERT: D 233 LEU cc_start: 0.8445 (tp) cc_final: 0.8131 (tp) REVERT: D 239 PHE cc_start: 0.8052 (m-80) cc_final: 0.7800 (m-80) REVERT: D 242 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7126 (mm-30) REVERT: D 243 GLN cc_start: 0.8005 (mm-40) cc_final: 0.7380 (mm-40) REVERT: D 259 GLN cc_start: 0.8302 (OUTLIER) cc_final: 0.8014 (tt0) REVERT: D 268 LEU cc_start: 0.8404 (mt) cc_final: 0.8140 (mt) REVERT: D 270 ARG cc_start: 0.7099 (mtt180) cc_final: 0.6622 (mtt180) REVERT: D 277 TYR cc_start: 0.7492 (m-80) cc_final: 0.6833 (m-80) REVERT: D 278 GLN cc_start: 0.7931 (pm20) cc_final: 0.7424 (pm20) REVERT: D 284 GLU cc_start: 0.7785 (mt-10) cc_final: 0.6958 (mt-10) REVERT: D 290 GLU cc_start: 0.7290 (mm-30) cc_final: 0.6941 (mm-30) REVERT: D 291 ARG cc_start: 0.7987 (mtm180) cc_final: 0.7754 (mtm180) REVERT: D 315 ASP cc_start: 0.7192 (t70) cc_final: 0.6985 (t0) REVERT: D 322 PHE cc_start: 0.8153 (m-80) cc_final: 0.7605 (t80) REVERT: D 326 ASP cc_start: 0.6311 (m-30) cc_final: 0.5835 (m-30) REVERT: D 333 ARG cc_start: 0.7874 (OUTLIER) cc_final: 0.7018 (ttm110) REVERT: D 337 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7807 (mt-10) REVERT: D 341 TYR cc_start: 0.6677 (m-80) cc_final: 0.6219 (m-80) REVERT: D 350 THR cc_start: 0.7367 (p) cc_final: 0.7149 (t) REVERT: D 351 SER cc_start: 0.7867 (m) cc_final: 0.7639 (m) REVERT: D 357 GLU cc_start: 0.7808 (pt0) cc_final: 0.7565 (pt0) REVERT: D 361 GLU cc_start: 0.7466 (mm-30) cc_final: 0.6966 (mm-30) REVERT: D 364 TYR cc_start: 0.8158 (t80) cc_final: 0.7814 (t80) REVERT: D 369 LYS cc_start: 0.8707 (OUTLIER) cc_final: 0.8446 (mmmt) REVERT: D 371 GLN cc_start: 0.8126 (mt0) cc_final: 0.7746 (mt0) REVERT: D 375 GLN cc_start: 0.8060 (tp40) cc_final: 0.7769 (tp40) REVERT: D 380 LEU cc_start: 0.8126 (mt) cc_final: 0.7875 (mt) REVERT: D 382 ASP cc_start: 0.7635 (OUTLIER) cc_final: 0.7394 (t0) REVERT: D 386 ILE cc_start: 0.7788 (mt) cc_final: 0.7516 (mt) REVERT: D 390 ASP cc_start: 0.7230 (p0) cc_final: 0.6652 (p0) REVERT: D 391 GLU cc_start: 0.7511 (mm-30) cc_final: 0.7178 (mm-30) REVERT: D 397 LYS cc_start: 0.8177 (tttt) cc_final: 0.7964 (ttpt) REVERT: D 400 VAL cc_start: 0.8811 (t) cc_final: 0.8544 (m) REVERT: D 419 GLN cc_start: 0.8352 (pp30) cc_final: 0.7532 (pp30) REVERT: D 435 ARG cc_start: 0.7728 (ttp80) cc_final: 0.6712 (ttp80) REVERT: D 438 LYS cc_start: 0.8562 (tttp) cc_final: 0.8103 (tttp) REVERT: D 439 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7429 (mm-30) REVERT: D 446 ASP cc_start: 0.7123 (m-30) cc_final: 0.6893 (m-30) REVERT: D 465 LYS cc_start: 0.8457 (tttt) cc_final: 0.8076 (tttt) REVERT: D 467 LYS cc_start: 0.8781 (OUTLIER) cc_final: 0.8332 (pttt) REVERT: E 10 MET cc_start: 0.7080 (OUTLIER) cc_final: 0.6877 (ptp) REVERT: E 16 VAL cc_start: 0.7689 (t) cc_final: 0.7312 (p) REVERT: E 32 ILE cc_start: 0.7447 (mt) cc_final: 0.6768 (mt) REVERT: E 74 MET cc_start: 0.6968 (OUTLIER) cc_final: 0.6661 (ttm) REVERT: E 89 GLU cc_start: 0.6976 (mm-30) cc_final: 0.6566 (mm-30) REVERT: E 124 LYS cc_start: 0.7399 (mttt) cc_final: 0.7109 (mttt) REVERT: E 131 GLU cc_start: 0.7065 (tt0) cc_final: 0.6670 (tm-30) REVERT: E 133 GLU cc_start: 0.7313 (mt-10) cc_final: 0.7055 (mm-30) REVERT: E 143 ASP cc_start: 0.7681 (m-30) cc_final: 0.7460 (m-30) REVERT: E 164 LYS cc_start: 0.8206 (mtpt) cc_final: 0.7947 (mtpt) REVERT: E 170 GLU cc_start: 0.7598 (tp30) cc_final: 0.7003 (mm-30) REVERT: E 179 HIS cc_start: 0.7253 (m90) cc_final: 0.6873 (m90) REVERT: E 185 PHE cc_start: 0.7371 (t80) cc_final: 0.6918 (t80) REVERT: E 191 ARG cc_start: 0.7434 (mtt90) cc_final: 0.7000 (mtt-85) REVERT: E 193 ARG cc_start: 0.7733 (ttp80) cc_final: 0.7208 (tmm-80) REVERT: E 196 ASN cc_start: 0.7640 (t0) cc_final: 0.7369 (t0) REVERT: E 202 MET cc_start: 0.7255 (mmt) cc_final: 0.6674 (mmt) REVERT: E 203 LYS cc_start: 0.8370 (tppt) cc_final: 0.7760 (tppt) REVERT: E 205 SER cc_start: 0.7704 (m) cc_final: 0.7442 (t) REVERT: E 210 LYS cc_start: 0.8239 (mttt) cc_final: 0.7759 (mptt) REVERT: E 218 MET cc_start: 0.7175 (mtt) cc_final: 0.6965 (mtt) REVERT: E 230 LEU cc_start: 0.8588 (mt) cc_final: 0.8375 (mt) REVERT: E 234 THR cc_start: 0.8704 (t) cc_final: 0.8255 (p) REVERT: E 237 GLU cc_start: 0.8145 (tt0) cc_final: 0.7414 (mt-10) REVERT: E 248 LEU cc_start: 0.6764 (OUTLIER) cc_final: 0.6488 (tt) REVERT: E 264 VAL cc_start: 0.8584 (t) cc_final: 0.8182 (p) REVERT: E 268 LEU cc_start: 0.8893 (mm) cc_final: 0.8542 (mm) REVERT: E 271 MET cc_start: 0.7481 (mtp) cc_final: 0.7222 (mtp) REVERT: E 277 TYR cc_start: 0.7861 (m-10) cc_final: 0.7261 (m-80) REVERT: E 284 GLU cc_start: 0.7711 (mt-10) cc_final: 0.7092 (mp0) REVERT: E 289 GLN cc_start: 0.8000 (mm-40) cc_final: 0.7482 (mm-40) REVERT: E 291 ARG cc_start: 0.7742 (mtp180) cc_final: 0.7412 (mtp180) REVERT: E 333 ARG cc_start: 0.7722 (ttm-80) cc_final: 0.7352 (ttm-80) REVERT: E 362 GLU cc_start: 0.7784 (pm20) cc_final: 0.7536 (pm20) REVERT: E 365 GLN cc_start: 0.8304 (mt0) cc_final: 0.7914 (mt0) REVERT: E 369 LYS cc_start: 0.8460 (mtmt) cc_final: 0.7852 (mtmt) REVERT: E 372 GLN cc_start: 0.8091 (mt0) cc_final: 0.7729 (mt0) REVERT: E 375 GLN cc_start: 0.8025 (tp40) cc_final: 0.7775 (tp40) REVERT: E 376 ARG cc_start: 0.8169 (tpt170) cc_final: 0.7925 (tpt170) REVERT: E 379 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7403 (mt-10) REVERT: E 384 ILE cc_start: 0.8594 (OUTLIER) cc_final: 0.8321 (tp) REVERT: E 389 MET cc_start: 0.7846 (mmm) cc_final: 0.7506 (mmm) REVERT: E 418 GLU cc_start: 0.7647 (tp30) cc_final: 0.7207 (tp30) REVERT: E 437 PHE cc_start: 0.8029 (m-80) cc_final: 0.7512 (m-80) REVERT: E 445 TYR cc_start: 0.6940 (m-80) cc_final: 0.6525 (m-80) REVERT: E 454 ARG cc_start: 0.7647 (ttm-80) cc_final: 0.7186 (ttm-80) REVERT: E 460 GLU cc_start: 0.7810 (mp0) cc_final: 0.7402 (mp0) REVERT: E 465 LYS cc_start: 0.8859 (mttt) cc_final: 0.8520 (mptt) REVERT: F 15 ASP cc_start: 0.6582 (m-30) cc_final: 0.6292 (m-30) REVERT: F 27 TYR cc_start: 0.8350 (m-80) cc_final: 0.7883 (m-80) REVERT: F 34 HIS cc_start: 0.6160 (t-90) cc_final: 0.5815 (t-90) REVERT: F 67 THR cc_start: 0.7717 (OUTLIER) cc_final: 0.7484 (p) REVERT: F 89 GLU cc_start: 0.7199 (tp30) cc_final: 0.6642 (tp30) REVERT: F 101 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7416 (mt-10) REVERT: F 110 PRO cc_start: 0.8584 (Cg_exo) cc_final: 0.8312 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7083 (ttp-170) cc_final: 0.6474 (ttp-170) REVERT: F 120 ARG cc_start: 0.7597 (OUTLIER) cc_final: 0.6574 (ptm-80) REVERT: F 143 ASP cc_start: 0.7896 (m-30) cc_final: 0.7629 (t0) REVERT: F 144 LEU cc_start: 0.8326 (tp) cc_final: 0.8109 (tp) REVERT: F 150 LYS cc_start: 0.7860 (ttmt) cc_final: 0.7378 (ttmt) REVERT: F 198 LEU cc_start: 0.8563 (tp) cc_final: 0.7967 (tp) REVERT: F 199 TYR cc_start: 0.8183 (t80) cc_final: 0.7535 (t80) REVERT: F 201 GLU cc_start: 0.7360 (tp30) cc_final: 0.6731 (tp30) REVERT: F 202 MET cc_start: 0.7745 (mmp) cc_final: 0.7087 (mmp) REVERT: F 203 LYS cc_start: 0.8402 (mtpp) cc_final: 0.7850 (mtpp) REVERT: F 214 VAL cc_start: 0.7982 (OUTLIER) cc_final: 0.7681 (p) REVERT: F 218 MET cc_start: 0.7537 (mtt) cc_final: 0.7165 (mtm) REVERT: F 220 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7270 (mm-30) REVERT: F 234 THR cc_start: 0.8782 (t) cc_final: 0.8544 (p) REVERT: F 240 ARG cc_start: 0.6889 (OUTLIER) cc_final: 0.6423 (ptt90) REVERT: F 242 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7703 (mm-30) REVERT: F 248 LEU cc_start: 0.8060 (mt) cc_final: 0.7761 (mt) REVERT: F 278 GLN cc_start: 0.7878 (pm20) cc_final: 0.7480 (pm20) REVERT: F 285 MET cc_start: 0.7853 (ttp) cc_final: 0.7611 (ttp) REVERT: F 287 GLN cc_start: 0.7960 (mt0) cc_final: 0.7663 (mt0) REVERT: F 291 ARG cc_start: 0.7918 (mtp180) cc_final: 0.7675 (mtp180) REVERT: F 303 ILE cc_start: 0.7907 (mt) cc_final: 0.7527 (pt) REVERT: F 315 ASP cc_start: 0.7598 (t70) cc_final: 0.7186 (t70) REVERT: F 332 GLU cc_start: 0.6842 (mm-30) cc_final: 0.6180 (mm-30) REVERT: F 334 LYS cc_start: 0.8386 (mttt) cc_final: 0.7872 (mttt) REVERT: F 345 ASP cc_start: 0.7509 (t0) cc_final: 0.6877 (t0) REVERT: F 352 ARG cc_start: 0.7473 (mtt-85) cc_final: 0.7173 (mtt-85) REVERT: F 358 ILE cc_start: 0.8389 (mm) cc_final: 0.8167 (tp) REVERT: F 361 GLU cc_start: 0.6598 (tp30) cc_final: 0.6259 (tp30) REVERT: F 365 GLN cc_start: 0.8263 (tp40) cc_final: 0.7731 (tp40) REVERT: F 378 LYS cc_start: 0.8835 (OUTLIER) cc_final: 0.8465 (ttpt) REVERT: F 379 GLU cc_start: 0.8178 (mt-10) cc_final: 0.7815 (mt-10) REVERT: F 439 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7710 (mt-10) REVERT: G 11 LYS cc_start: 0.8440 (tptt) cc_final: 0.8184 (tptt) REVERT: G 13 ARG cc_start: 0.8000 (mtp180) cc_final: 0.7742 (mtp180) REVERT: G 14 ILE cc_start: 0.8248 (mt) cc_final: 0.8031 (mt) REVERT: G 15 ASN cc_start: 0.7965 (m-40) cc_final: 0.7672 (m-40) REVERT: G 18 LYS cc_start: 0.8058 (mttm) cc_final: 0.7359 (mttm) REVERT: G 22 GLN cc_start: 0.7800 (OUTLIER) cc_final: 0.7343 (mp10) REVERT: G 27 MET cc_start: 0.7250 (mtp) cc_final: 0.6945 (mtp) REVERT: G 29 MET cc_start: 0.8160 (mmm) cc_final: 0.7859 (mmp) REVERT: G 39 GLU cc_start: 0.8415 (OUTLIER) cc_final: 0.8201 (tt0) REVERT: G 41 ASN cc_start: 0.8491 (m-40) cc_final: 0.8246 (m-40) REVERT: G 70 MET cc_start: 0.4563 (mmm) cc_final: 0.4194 (mmm) REVERT: G 123 ARG cc_start: 0.7458 (mtm180) cc_final: 0.6927 (mtm180) REVERT: G 132 ARG cc_start: 0.8300 (mpt180) cc_final: 0.7709 (mpt180) REVERT: G 134 MET cc_start: 0.4568 (mtm) cc_final: 0.3724 (mtm) REVERT: G 145 ASP cc_start: 0.7292 (m-30) cc_final: 0.6871 (m-30) REVERT: G 146 GLN cc_start: 0.7923 (OUTLIER) cc_final: 0.7242 (pp30) REVERT: G 154 GLU cc_start: 0.6793 (OUTLIER) cc_final: 0.6031 (pp20) REVERT: G 177 HIS cc_start: 0.7703 (t-90) cc_final: 0.7450 (t-90) REVERT: G 187 THR cc_start: 0.7633 (m) cc_final: 0.7226 (p) REVERT: G 232 LEU cc_start: 0.8434 (OUTLIER) cc_final: 0.8202 (mt) REVERT: G 236 LYS cc_start: 0.8789 (mmmt) cc_final: 0.8072 (mmmt) REVERT: G 256 GLU cc_start: 0.7563 (tp30) cc_final: 0.6945 (tp30) REVERT: G 259 ARG cc_start: 0.7694 (ptm-80) cc_final: 0.7341 (ptm-80) REVERT: G 266 ASN cc_start: 0.7709 (m110) cc_final: 0.7383 (m110) REVERT: G 267 ARG cc_start: 0.7744 (mtm-85) cc_final: 0.7522 (mtm-85) outliers start: 128 outliers final: 64 residues processed: 1239 average time/residue: 0.1856 time to fit residues: 342.2556 Evaluate side-chains 1275 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 92 poor density : 1183 time to evaluate : 0.819 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 157 VAL Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain B residue 113 GLN Chi-restraints excluded: chain B residue 124 THR Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 333 ASN Chi-restraints excluded: chain B residue 345 GLN Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 48 MET Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 397 GLN Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 131 GLU Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 259 GLN Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 467 LYS Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 7 ILE Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 207 VAL Chi-restraints excluded: chain E residue 243 GLN Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 380 LEU Chi-restraints excluded: chain E residue 384 ILE Chi-restraints excluded: chain E residue 393 SER Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 92 LEU Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 214 VAL Chi-restraints excluded: chain F residue 235 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 284 GLU Chi-restraints excluded: chain F residue 306 ILE Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 389 MET Chi-restraints excluded: chain F residue 398 LEU Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 419 GLN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 40 GLN Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 125 optimal weight: 2.9990 chunk 176 optimal weight: 5.9990 chunk 0 optimal weight: 20.0000 chunk 2 optimal weight: 9.9990 chunk 156 optimal weight: 7.9990 chunk 88 optimal weight: 7.9990 chunk 232 optimal weight: 8.9990 chunk 98 optimal weight: 9.9990 chunk 93 optimal weight: 9.9990 chunk 134 optimal weight: 10.0000 chunk 149 optimal weight: 3.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 255 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 143 HIS ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 20 ASN E 415 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4001 r_free = 0.4001 target = 0.147650 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.125094 restraints weight = 45398.836| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3785 r_free = 0.3785 target = 0.129821 restraints weight = 24225.414| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.3824 r_free = 0.3824 target = 0.132958 restraints weight = 15052.565| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3850 r_free = 0.3850 target = 0.135078 restraints weight = 10340.339| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.136498 restraints weight = 7711.694| |-----------------------------------------------------------------------------| r_work (final): 0.3841 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7111 moved from start: 0.5456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.098 24579 Z= 0.394 Angle : 0.823 13.066 33325 Z= 0.467 Chirality : 0.052 0.209 3836 Planarity : 0.007 0.087 4348 Dihedral : 8.533 79.776 3573 Min Nonbonded Distance : 1.744 Molprobity Statistics. All-atom Clashscore : 12.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 5.98 % Allowed : 24.47 % Favored : 69.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: -0.93 (0.14), residues: 3104 helix: 0.04 (0.14), residues: 1259 sheet: -0.26 (0.22), residues: 513 loop : -1.34 (0.16), residues: 1332 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG C 455 TYR 0.033 0.003 TYR F 445 PHE 0.032 0.002 PHE B 291 HIS 0.009 0.002 HIS D 447 Details of bonding type rmsd covalent geometry : bond 0.00673 (24579) covalent geometry : angle 0.82320 (33325) hydrogen bonds : bond 0.07102 ( 1153) hydrogen bonds : angle 6.33918 ( 3315) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1357 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 153 poor density : 1204 time to evaluate : 0.830 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 VAL cc_start: 0.8271 (OUTLIER) cc_final: 0.7919 (m) REVERT: A 48 MET cc_start: 0.7146 (mtm) cc_final: 0.6431 (mtm) REVERT: A 67 GLU cc_start: 0.7330 (mm-30) cc_final: 0.6798 (mm-30) REVERT: A 84 GLU cc_start: 0.7407 (tm-30) cc_final: 0.7076 (tm-30) REVERT: A 108 VAL cc_start: 0.8019 (p) cc_final: 0.7516 (m) REVERT: A 109 ASN cc_start: 0.8030 (t0) cc_final: 0.7668 (t0) REVERT: A 111 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8290 (tp) REVERT: A 113 GLN cc_start: 0.8025 (mt0) cc_final: 0.7609 (mt0) REVERT: A 140 ARG cc_start: 0.7925 (mtp-110) cc_final: 0.7438 (mtp-110) REVERT: A 142 VAL cc_start: 0.8268 (t) cc_final: 0.8047 (m) REVERT: A 173 THR cc_start: 0.8082 (m) cc_final: 0.7822 (p) REVERT: A 175 LYS cc_start: 0.8541 (mtmm) cc_final: 0.8249 (mtmm) REVERT: A 191 MET cc_start: 0.6725 (tpp) cc_final: 0.6395 (tpp) REVERT: A 192 ILE cc_start: 0.8080 (mt) cc_final: 0.6837 (mt) REVERT: A 210 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7565 (mm-30) REVERT: A 214 LYS cc_start: 0.8524 (ttpt) cc_final: 0.8216 (ttpt) REVERT: A 215 HIS cc_start: 0.7826 (m-70) cc_final: 0.7576 (m-70) REVERT: A 245 MET cc_start: 0.7697 (mtt) cc_final: 0.7290 (mtt) REVERT: A 252 LYS cc_start: 0.8007 (mtpp) cc_final: 0.7657 (mtpp) REVERT: A 266 GLN cc_start: 0.8537 (tt0) cc_final: 0.7909 (tt0) REVERT: A 299 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7531 (mt-10) REVERT: A 333 ASN cc_start: 0.8459 (m-40) cc_final: 0.7964 (t0) REVERT: A 345 GLN cc_start: 0.7360 (mt0) cc_final: 0.7148 (mt0) REVERT: A 349 PHE cc_start: 0.7953 (t80) cc_final: 0.7752 (t80) REVERT: A 350 PHE cc_start: 0.8246 (m-80) cc_final: 0.7997 (m-80) REVERT: A 375 MET cc_start: 0.7830 (tpp) cc_final: 0.7354 (tpp) REVERT: A 377 LYS cc_start: 0.8203 (tttp) cc_final: 0.7963 (tttp) REVERT: A 383 ARG cc_start: 0.7973 (ttm-80) cc_final: 0.7723 (ttm170) REVERT: A 385 ASP cc_start: 0.8250 (m-30) cc_final: 0.7923 (m-30) REVERT: A 391 GLU cc_start: 0.7644 (tp30) cc_final: 0.7249 (tp30) REVERT: A 418 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7294 (mt-10) REVERT: A 420 LEU cc_start: 0.8004 (mt) cc_final: 0.7710 (mt) REVERT: A 440 LEU cc_start: 0.8745 (tp) cc_final: 0.8514 (tp) REVERT: A 451 GLU cc_start: 0.7758 (mp0) cc_final: 0.7412 (mp0) REVERT: A 461 TYR cc_start: 0.7840 (m-80) cc_final: 0.7082 (m-80) REVERT: A 473 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7288 (mm-30) REVERT: A 494 PHE cc_start: 0.8086 (t80) cc_final: 0.7727 (t80) REVERT: B 33 GLN cc_start: 0.7498 (mt0) cc_final: 0.6883 (mt0) REVERT: B 49 SER cc_start: 0.8357 (t) cc_final: 0.8028 (p) REVERT: B 51 GLU cc_start: 0.7272 (tp30) cc_final: 0.6603 (mm-30) REVERT: B 54 GLU cc_start: 0.6920 (pt0) cc_final: 0.6506 (pt0) REVERT: B 62 MET cc_start: 0.6155 (ttt) cc_final: 0.5782 (ttt) REVERT: B 84 GLU cc_start: 0.7097 (tm-30) cc_final: 0.6783 (tm-30) REVERT: B 94 ILE cc_start: 0.8301 (mm) cc_final: 0.7428 (mm) REVERT: B 96 GLU cc_start: 0.7006 (mt-10) cc_final: 0.6731 (mt-10) REVERT: B 106 ARG cc_start: 0.7190 (mmm-85) cc_final: 0.6533 (mmm160) REVERT: B 122 GLU cc_start: 0.7603 (tp30) cc_final: 0.7258 (tp30) REVERT: B 129 ILE cc_start: 0.7951 (OUTLIER) cc_final: 0.7283 (mt) REVERT: B 137 MET cc_start: 0.6898 (mmm) cc_final: 0.6465 (tmm) REVERT: B 139 ARG cc_start: 0.7298 (mtt-85) cc_final: 0.7058 (mtt-85) REVERT: B 144 GLU cc_start: 0.7609 (pt0) cc_final: 0.7048 (pt0) REVERT: B 164 ARG cc_start: 0.7501 (mtm180) cc_final: 0.7181 (mtm-85) REVERT: B 175 LYS cc_start: 0.8253 (mtmm) cc_final: 0.7600 (mtmm) REVERT: B 189 GLN cc_start: 0.7832 (mp10) cc_final: 0.7458 (mp10) REVERT: B 208 VAL cc_start: 0.8546 (t) cc_final: 0.8310 (p) REVERT: B 230 GLN cc_start: 0.7510 (mp10) cc_final: 0.7137 (mp-120) REVERT: B 250 MET cc_start: 0.7477 (ttp) cc_final: 0.7110 (ttp) REVERT: B 252 LYS cc_start: 0.8517 (mtpp) cc_final: 0.8092 (mtmm) REVERT: B 333 ASN cc_start: 0.8381 (m-40) cc_final: 0.7939 (t0) REVERT: B 334 VAL cc_start: 0.8689 (t) cc_final: 0.8465 (p) REVERT: B 345 GLN cc_start: 0.7107 (OUTLIER) cc_final: 0.6619 (tt0) REVERT: B 375 MET cc_start: 0.7341 (tpp) cc_final: 0.6644 (tpp) REVERT: B 377 LYS cc_start: 0.8636 (tttp) cc_final: 0.8300 (tttp) REVERT: B 393 GLU cc_start: 0.6651 (OUTLIER) cc_final: 0.6414 (tm-30) REVERT: B 407 GLN cc_start: 0.8141 (mt0) cc_final: 0.7618 (mt0) REVERT: B 409 LYS cc_start: 0.8700 (tptt) cc_final: 0.8248 (tptt) REVERT: B 420 LEU cc_start: 0.8671 (mt) cc_final: 0.8423 (mt) REVERT: B 435 LEU cc_start: 0.8589 (mt) cc_final: 0.8292 (mt) REVERT: B 447 ASP cc_start: 0.7326 (m-30) cc_final: 0.6975 (m-30) REVERT: B 456 PHE cc_start: 0.7803 (t80) cc_final: 0.7305 (t80) REVERT: B 463 PHE cc_start: 0.7720 (t80) cc_final: 0.7008 (t80) REVERT: B 478 THR cc_start: 0.7917 (OUTLIER) cc_final: 0.7641 (p) REVERT: C 54 GLU cc_start: 0.7434 (pt0) cc_final: 0.7127 (pt0) REVERT: C 62 MET cc_start: 0.6106 (ttt) cc_final: 0.5877 (ttt) REVERT: C 69 ASN cc_start: 0.7817 (p0) cc_final: 0.7503 (p0) REVERT: C 79 TYR cc_start: 0.7808 (p90) cc_final: 0.7586 (p90) REVERT: C 83 LYS cc_start: 0.7240 (mttt) cc_final: 0.6865 (mmtt) REVERT: C 93 ARG cc_start: 0.7459 (ptt180) cc_final: 0.7070 (ptt90) REVERT: C 109 ASN cc_start: 0.8078 (t0) cc_final: 0.7755 (t0) REVERT: C 125 GLU cc_start: 0.7065 (pt0) cc_final: 0.6859 (pt0) REVERT: C 132 ARG cc_start: 0.7716 (mtt-85) cc_final: 0.7348 (mtt-85) REVERT: C 144 GLU cc_start: 0.7521 (pt0) cc_final: 0.7111 (pt0) REVERT: C 150 ILE cc_start: 0.7248 (OUTLIER) cc_final: 0.7015 (mt) REVERT: C 164 ARG cc_start: 0.7629 (mtm180) cc_final: 0.6907 (mtm180) REVERT: C 186 GLN cc_start: 0.7840 (mm110) cc_final: 0.7494 (mm110) REVERT: C 196 VAL cc_start: 0.7448 (t) cc_final: 0.7142 (m) REVERT: C 200 GLN cc_start: 0.7227 (mm-40) cc_final: 0.6489 (mm-40) REVERT: C 210 GLU cc_start: 0.8058 (mm-30) cc_final: 0.7639 (mm-30) REVERT: C 224 VAL cc_start: 0.7887 (t) cc_final: 0.7592 (p) REVERT: C 240 TYR cc_start: 0.7729 (m-80) cc_final: 0.7204 (m-80) REVERT: C 247 GLU cc_start: 0.8105 (pt0) cc_final: 0.7781 (pt0) REVERT: C 250 MET cc_start: 0.7284 (ttp) cc_final: 0.6841 (ttp) REVERT: C 252 LYS cc_start: 0.8404 (mtpp) cc_final: 0.7695 (mtpp) REVERT: C 263 LEU cc_start: 0.7943 (mt) cc_final: 0.7559 (mt) REVERT: C 266 GLN cc_start: 0.8465 (tt0) cc_final: 0.8016 (tt0) REVERT: C 276 LEU cc_start: 0.8517 (mt) cc_final: 0.8283 (mt) REVERT: C 277 LEU cc_start: 0.8706 (mt) cc_final: 0.8489 (mt) REVERT: C 279 ARG cc_start: 0.8087 (mtt90) cc_final: 0.7854 (mtt90) REVERT: C 283 ARG cc_start: 0.7773 (ttm170) cc_final: 0.7492 (ttm170) REVERT: C 284 GLU cc_start: 0.7410 (mm-30) cc_final: 0.6965 (mm-30) REVERT: C 322 GLN cc_start: 0.6842 (mm-40) cc_final: 0.6532 (mm-40) REVERT: C 327 SER cc_start: 0.8262 (m) cc_final: 0.7977 (p) REVERT: C 354 ARG cc_start: 0.6848 (mtt90) cc_final: 0.6344 (mtt90) REVERT: C 361 LEU cc_start: 0.8623 (mp) cc_final: 0.8190 (mp) REVERT: C 377 LYS cc_start: 0.8495 (tttp) cc_final: 0.8283 (tttp) REVERT: C 397 GLN cc_start: 0.8143 (OUTLIER) cc_final: 0.7876 (tm-30) REVERT: C 398 PHE cc_start: 0.7599 (m-80) cc_final: 0.6685 (m-80) REVERT: C 407 GLN cc_start: 0.8689 (mt0) cc_final: 0.8351 (mt0) REVERT: C 409 LYS cc_start: 0.8180 (tptt) cc_final: 0.7346 (tptt) REVERT: C 417 VAL cc_start: 0.8128 (OUTLIER) cc_final: 0.7425 (p) REVERT: C 418 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7063 (mm-30) REVERT: C 421 LYS cc_start: 0.7864 (mttp) cc_final: 0.7118 (mttp) REVERT: C 425 HIS cc_start: 0.8412 (m-70) cc_final: 0.8208 (m-70) REVERT: C 426 GLN cc_start: 0.7729 (mp10) cc_final: 0.7235 (mp10) REVERT: C 454 ARG cc_start: 0.7925 (ttt90) cc_final: 0.7587 (tpt90) REVERT: C 455 ARG cc_start: 0.8498 (ttp80) cc_final: 0.7407 (ttp80) REVERT: C 463 PHE cc_start: 0.8016 (t80) cc_final: 0.7669 (t80) REVERT: C 480 ASP cc_start: 0.7210 (t0) cc_final: 0.6928 (t0) REVERT: C 489 LYS cc_start: 0.8454 (tttt) cc_final: 0.8052 (tttt) REVERT: C 494 PHE cc_start: 0.8728 (t80) cc_final: 0.8434 (t80) REVERT: C 496 LYS cc_start: 0.8884 (mttt) cc_final: 0.8547 (mttt) REVERT: C 498 PHE cc_start: 0.7547 (t80) cc_final: 0.6741 (t80) REVERT: D 8 GLN cc_start: 0.7451 (mt0) cc_final: 0.6916 (mt0) REVERT: D 14 VAL cc_start: 0.7862 (t) cc_final: 0.7537 (m) REVERT: D 17 LYS cc_start: 0.7840 (tttt) cc_final: 0.7305 (tttt) REVERT: D 54 LEU cc_start: 0.7884 (mt) cc_final: 0.7678 (mt) REVERT: D 72 ARG cc_start: 0.7808 (mtm180) cc_final: 0.7549 (mtm-85) REVERT: D 75 GLU cc_start: 0.7269 (tt0) cc_final: 0.6907 (tt0) REVERT: D 85 VAL cc_start: 0.8532 (OUTLIER) cc_final: 0.8244 (p) REVERT: D 89 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7156 (mm-30) REVERT: D 101 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7204 (mm-30) REVERT: D 114 ARG cc_start: 0.7920 (ttt90) cc_final: 0.7680 (ttt90) REVERT: D 120 ARG cc_start: 0.7869 (ttt180) cc_final: 0.7651 (ttt180) REVERT: D 143 ASP cc_start: 0.7278 (m-30) cc_final: 0.6877 (t0) REVERT: D 150 LYS cc_start: 0.8362 (ttpt) cc_final: 0.7776 (ttpt) REVERT: D 199 TYR cc_start: 0.8084 (t80) cc_final: 0.7799 (t80) REVERT: D 202 MET cc_start: 0.8002 (mmt) cc_final: 0.7597 (mmt) REVERT: D 203 LYS cc_start: 0.8113 (mmmm) cc_final: 0.7372 (mmmm) REVERT: D 210 LYS cc_start: 0.8127 (mtmm) cc_final: 0.7842 (mtmm) REVERT: D 217 GLN cc_start: 0.6492 (mm-40) cc_final: 0.6113 (mm-40) REVERT: D 226 MET cc_start: 0.7206 (ttp) cc_final: 0.6747 (ttp) REVERT: D 233 LEU cc_start: 0.8451 (tp) cc_final: 0.8245 (tp) REVERT: D 242 GLU cc_start: 0.7802 (mm-30) cc_final: 0.7341 (mm-30) REVERT: D 243 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7423 (mm-40) REVERT: D 248 LEU cc_start: 0.7661 (mp) cc_final: 0.7372 (mp) REVERT: D 258 THR cc_start: 0.8474 (p) cc_final: 0.7975 (t) REVERT: D 262 SER cc_start: 0.8019 (p) cc_final: 0.7432 (p) REVERT: D 263 GLU cc_start: 0.7807 (mt-10) cc_final: 0.7503 (mt-10) REVERT: D 270 ARG cc_start: 0.7095 (mtt180) cc_final: 0.6890 (mtt180) REVERT: D 277 TYR cc_start: 0.7582 (m-80) cc_final: 0.7042 (m-80) REVERT: D 278 GLN cc_start: 0.7890 (pm20) cc_final: 0.7405 (pm20) REVERT: D 284 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7132 (mt-10) REVERT: D 315 ASP cc_start: 0.7268 (t70) cc_final: 0.7000 (t0) REVERT: D 322 PHE cc_start: 0.8168 (m-80) cc_final: 0.7831 (t80) REVERT: D 326 ASP cc_start: 0.6316 (m-30) cc_final: 0.5919 (m-30) REVERT: D 333 ARG cc_start: 0.7928 (OUTLIER) cc_final: 0.7105 (ttm110) REVERT: D 337 GLU cc_start: 0.8187 (mt-10) cc_final: 0.7876 (mt-10) REVERT: D 341 TYR cc_start: 0.6631 (m-80) cc_final: 0.6294 (m-80) REVERT: D 357 GLU cc_start: 0.7862 (pt0) cc_final: 0.7605 (pt0) REVERT: D 361 GLU cc_start: 0.7622 (mm-30) cc_final: 0.7144 (mm-30) REVERT: D 369 LYS cc_start: 0.8762 (OUTLIER) cc_final: 0.8523 (mmmt) REVERT: D 371 GLN cc_start: 0.8106 (mt0) cc_final: 0.7734 (mt0) REVERT: D 372 GLN cc_start: 0.8223 (mt0) cc_final: 0.7921 (mt0) REVERT: D 375 GLN cc_start: 0.8070 (tp40) cc_final: 0.7744 (tp40) REVERT: D 380 LEU cc_start: 0.8133 (mt) cc_final: 0.7876 (mt) REVERT: D 382 ASP cc_start: 0.7709 (OUTLIER) cc_final: 0.7412 (t0) REVERT: D 386 ILE cc_start: 0.7965 (mt) cc_final: 0.7638 (mt) REVERT: D 390 ASP cc_start: 0.7292 (p0) cc_final: 0.6691 (p0) REVERT: D 391 GLU cc_start: 0.7472 (mm-30) cc_final: 0.7067 (mm-30) REVERT: D 397 LYS cc_start: 0.8248 (tttt) cc_final: 0.8014 (ttpt) REVERT: D 400 VAL cc_start: 0.8791 (t) cc_final: 0.8554 (m) REVERT: D 401 HIS cc_start: 0.7805 (t70) cc_final: 0.7264 (t70) REVERT: D 419 GLN cc_start: 0.8520 (pp30) cc_final: 0.7748 (pp30) REVERT: D 431 LYS cc_start: 0.8622 (mtpt) cc_final: 0.8399 (mtpt) REVERT: D 435 ARG cc_start: 0.7986 (ttp80) cc_final: 0.7039 (ttp80) REVERT: D 439 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7567 (mm-30) REVERT: D 446 ASP cc_start: 0.7154 (m-30) cc_final: 0.6703 (m-30) REVERT: D 450 GLU cc_start: 0.7859 (pt0) cc_final: 0.7410 (pt0) REVERT: D 465 LYS cc_start: 0.8671 (tttt) cc_final: 0.8269 (tttt) REVERT: D 467 LYS cc_start: 0.8758 (OUTLIER) cc_final: 0.8350 (pttt) REVERT: E 10 MET cc_start: 0.6968 (OUTLIER) cc_final: 0.6704 (ptp) REVERT: E 16 VAL cc_start: 0.7827 (t) cc_final: 0.7502 (p) REVERT: E 17 LYS cc_start: 0.7437 (tppt) cc_final: 0.6884 (tppt) REVERT: E 32 ILE cc_start: 0.7684 (mt) cc_final: 0.7323 (mt) REVERT: E 74 MET cc_start: 0.7221 (OUTLIER) cc_final: 0.6879 (ttm) REVERT: E 89 GLU cc_start: 0.7084 (mm-30) cc_final: 0.6729 (mm-30) REVERT: E 124 LYS cc_start: 0.7534 (mttt) cc_final: 0.7258 (mttt) REVERT: E 131 GLU cc_start: 0.7059 (tt0) cc_final: 0.6672 (tm-30) REVERT: E 164 LYS cc_start: 0.8358 (mtpt) cc_final: 0.8140 (mtpt) REVERT: E 169 GLN cc_start: 0.8348 (mt0) cc_final: 0.8101 (mt0) REVERT: E 170 GLU cc_start: 0.7540 (tp30) cc_final: 0.7092 (mm-30) REVERT: E 175 ILE cc_start: 0.8418 (OUTLIER) cc_final: 0.8213 (mm) REVERT: E 185 PHE cc_start: 0.7413 (t80) cc_final: 0.6992 (t80) REVERT: E 191 ARG cc_start: 0.7544 (mtt90) cc_final: 0.7129 (mtt-85) REVERT: E 196 ASN cc_start: 0.7741 (t0) cc_final: 0.7505 (t0) REVERT: E 202 MET cc_start: 0.7263 (mmt) cc_final: 0.6857 (mmt) REVERT: E 203 LYS cc_start: 0.8431 (tppt) cc_final: 0.7905 (tppt) REVERT: E 210 LYS cc_start: 0.8324 (mttt) cc_final: 0.7767 (mptt) REVERT: E 220 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7214 (mm-30) REVERT: E 234 THR cc_start: 0.8770 (t) cc_final: 0.8377 (p) REVERT: E 237 GLU cc_start: 0.8025 (tt0) cc_final: 0.7374 (mt-10) REVERT: E 248 LEU cc_start: 0.6836 (OUTLIER) cc_final: 0.6568 (tt) REVERT: E 259 GLN cc_start: 0.8163 (mt0) cc_final: 0.7949 (mm-40) REVERT: E 268 LEU cc_start: 0.8909 (mm) cc_final: 0.8552 (mm) REVERT: E 271 MET cc_start: 0.7530 (mtp) cc_final: 0.7287 (mtp) REVERT: E 277 TYR cc_start: 0.8027 (m-10) cc_final: 0.7715 (m-80) REVERT: E 284 GLU cc_start: 0.7680 (mt-10) cc_final: 0.7128 (mp0) REVERT: E 289 GLN cc_start: 0.8114 (mm-40) cc_final: 0.7640 (mm-40) REVERT: E 291 ARG cc_start: 0.7775 (mtp180) cc_final: 0.7386 (mtp180) REVERT: E 297 LYS cc_start: 0.7584 (ptpt) cc_final: 0.6840 (ptpt) REVERT: E 333 ARG cc_start: 0.7661 (ttm-80) cc_final: 0.7223 (ttm-80) REVERT: E 369 LYS cc_start: 0.8562 (mtmt) cc_final: 0.7969 (mtmt) REVERT: E 372 GLN cc_start: 0.8170 (mt0) cc_final: 0.7823 (mt0) REVERT: E 375 GLN cc_start: 0.7926 (tp40) cc_final: 0.7551 (tp40) REVERT: E 376 ARG cc_start: 0.8160 (tpt170) cc_final: 0.7731 (tpt170) REVERT: E 379 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7235 (mt-10) REVERT: E 384 ILE cc_start: 0.8520 (OUTLIER) cc_final: 0.8209 (tp) REVERT: E 389 MET cc_start: 0.7787 (mmm) cc_final: 0.7395 (mmm) REVERT: E 397 LYS cc_start: 0.8618 (mtpt) cc_final: 0.8100 (mtpt) REVERT: E 435 ARG cc_start: 0.8257 (ttp80) cc_final: 0.7685 (ttp80) REVERT: E 437 PHE cc_start: 0.8030 (m-80) cc_final: 0.7535 (m-80) REVERT: E 454 ARG cc_start: 0.7681 (ttm-80) cc_final: 0.7205 (ttm-80) REVERT: E 460 GLU cc_start: 0.7896 (mp0) cc_final: 0.7491 (mp0) REVERT: E 464 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8126 (mt-10) REVERT: F 15 ASP cc_start: 0.6636 (m-30) cc_final: 0.6368 (m-30) REVERT: F 23 LEU cc_start: 0.8584 (mp) cc_final: 0.8319 (mp) REVERT: F 34 HIS cc_start: 0.6210 (t-90) cc_final: 0.5847 (t-90) REVERT: F 38 ASN cc_start: 0.7886 (t0) cc_final: 0.7422 (t0) REVERT: F 39 GLU cc_start: 0.7103 (mp0) cc_final: 0.6737 (mp0) REVERT: F 87 VAL cc_start: 0.7903 (OUTLIER) cc_final: 0.6808 (p) REVERT: F 89 GLU cc_start: 0.7308 (tp30) cc_final: 0.6536 (tp30) REVERT: F 92 LEU cc_start: 0.8375 (mt) cc_final: 0.7831 (mt) REVERT: F 98 VAL cc_start: 0.7968 (p) cc_final: 0.7593 (t) REVERT: F 101 GLU cc_start: 0.7798 (mt-10) cc_final: 0.7552 (mt-10) REVERT: F 110 PRO cc_start: 0.8538 (Cg_exo) cc_final: 0.8284 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7062 (ttp-170) cc_final: 0.6581 (ttp-170) REVERT: F 120 ARG cc_start: 0.7566 (OUTLIER) cc_final: 0.6509 (ptm-80) REVERT: F 133 GLU cc_start: 0.7142 (OUTLIER) cc_final: 0.6130 (pt0) REVERT: F 137 THR cc_start: 0.8166 (p) cc_final: 0.7627 (t) REVERT: F 140 LYS cc_start: 0.8586 (mtmt) cc_final: 0.7821 (mtmt) REVERT: F 144 LEU cc_start: 0.8512 (tp) cc_final: 0.8287 (tp) REVERT: F 150 LYS cc_start: 0.7838 (ttmt) cc_final: 0.7323 (ttmt) REVERT: F 170 GLU cc_start: 0.7999 (tp30) cc_final: 0.7288 (tp30) REVERT: F 196 ASN cc_start: 0.8180 (t0) cc_final: 0.7853 (t0) REVERT: F 203 LYS cc_start: 0.8434 (mtpp) cc_final: 0.7831 (mtpp) REVERT: F 208 ILE cc_start: 0.8443 (tt) cc_final: 0.8218 (tt) REVERT: F 214 VAL cc_start: 0.8223 (m) cc_final: 0.7941 (p) REVERT: F 234 THR cc_start: 0.8766 (t) cc_final: 0.8537 (p) REVERT: F 240 ARG cc_start: 0.6975 (OUTLIER) cc_final: 0.6516 (ptt90) REVERT: F 246 ASP cc_start: 0.7749 (m-30) cc_final: 0.7294 (m-30) REVERT: F 271 MET cc_start: 0.7584 (mtp) cc_final: 0.7130 (mtp) REVERT: F 278 GLN cc_start: 0.7843 (pm20) cc_final: 0.7351 (pm20) REVERT: F 281 LEU cc_start: 0.8179 (tp) cc_final: 0.7945 (tp) REVERT: F 287 GLN cc_start: 0.8076 (mt0) cc_final: 0.7814 (mt0) REVERT: F 291 ARG cc_start: 0.7943 (mtp180) cc_final: 0.7696 (mtp180) REVERT: F 303 ILE cc_start: 0.7865 (mt) cc_final: 0.7398 (pt) REVERT: F 322 PHE cc_start: 0.7352 (m-80) cc_final: 0.7121 (t80) REVERT: F 334 LYS cc_start: 0.8373 (mttt) cc_final: 0.7748 (mttt) REVERT: F 365 GLN cc_start: 0.8340 (tp40) cc_final: 0.7823 (tp40) REVERT: F 375 GLN cc_start: 0.8224 (tp40) cc_final: 0.7828 (tp40) REVERT: F 378 LYS cc_start: 0.8759 (OUTLIER) cc_final: 0.8312 (ttpt) REVERT: F 379 GLU cc_start: 0.8204 (mt-10) cc_final: 0.7814 (mt-10) REVERT: F 391 GLU cc_start: 0.7069 (tm-30) cc_final: 0.6805 (tm-30) REVERT: F 412 GLN cc_start: 0.6901 (tt0) cc_final: 0.6310 (tt0) REVERT: F 447 HIS cc_start: 0.7868 (p90) cc_final: 0.7577 (p90) REVERT: F 450 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7642 (pt0) REVERT: G 11 LYS cc_start: 0.8535 (tptt) cc_final: 0.8331 (tptt) REVERT: G 15 ASN cc_start: 0.8075 (m-40) cc_final: 0.7731 (m-40) REVERT: G 18 LYS cc_start: 0.8049 (mttm) cc_final: 0.7417 (mttm) REVERT: G 22 GLN cc_start: 0.7864 (OUTLIER) cc_final: 0.7436 (mp10) REVERT: G 27 MET cc_start: 0.7295 (mtp) cc_final: 0.7029 (mtp) REVERT: G 29 MET cc_start: 0.8134 (mmm) cc_final: 0.7855 (mmp) REVERT: G 39 GLU cc_start: 0.8391 (OUTLIER) cc_final: 0.8181 (tt0) REVERT: G 41 ASN cc_start: 0.8489 (m-40) cc_final: 0.8195 (m-40) REVERT: G 70 MET cc_start: 0.4622 (mmm) cc_final: 0.4264 (mmm) REVERT: G 88 ARG cc_start: 0.6725 (ptt180) cc_final: 0.6519 (ptt180) REVERT: G 123 ARG cc_start: 0.7638 (mtm180) cc_final: 0.6906 (mtm180) REVERT: G 132 ARG cc_start: 0.8464 (mpt180) cc_final: 0.7918 (mpt180) REVERT: G 142 ARG cc_start: 0.7748 (mmm-85) cc_final: 0.7243 (mmm-85) REVERT: G 145 ASP cc_start: 0.7617 (m-30) cc_final: 0.7397 (m-30) REVERT: G 146 GLN cc_start: 0.7929 (OUTLIER) cc_final: 0.7257 (pp30) REVERT: G 154 GLU cc_start: 0.6908 (OUTLIER) cc_final: 0.6274 (pp20) REVERT: G 177 HIS cc_start: 0.7684 (t-90) cc_final: 0.7480 (t70) REVERT: G 180 SER cc_start: 0.7931 (OUTLIER) cc_final: 0.7578 (p) REVERT: G 187 THR cc_start: 0.7728 (OUTLIER) cc_final: 0.7329 (p) REVERT: G 227 LEU cc_start: 0.8225 (OUTLIER) cc_final: 0.7904 (mm) REVERT: G 256 GLU cc_start: 0.7797 (tp30) cc_final: 0.7134 (tp30) REVERT: G 259 ARG cc_start: 0.7787 (ptm-80) cc_final: 0.7405 (ptm-80) REVERT: G 266 ASN cc_start: 0.7803 (m110) cc_final: 0.7412 (m110) outliers start: 153 outliers final: 87 residues processed: 1254 average time/residue: 0.1836 time to fit residues: 343.9477 Evaluate side-chains 1303 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1184 time to evaluate : 0.827 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 257 LEU Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 381 THR Chi-restraints excluded: chain A residue 433 GLN Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain B residue 30 THR Chi-restraints excluded: chain B residue 126 THR Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 159 ILE Chi-restraints excluded: chain B residue 203 SER Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 345 GLN Chi-restraints excluded: chain B residue 393 GLU Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 150 ILE Chi-restraints excluded: chain C residue 213 ARG Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 342 ILE Chi-restraints excluded: chain C residue 362 SER Chi-restraints excluded: chain C residue 365 ARG Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 384 LEU Chi-restraints excluded: chain C residue 397 GLN Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 48 LEU Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 164 LYS Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 358 ILE Chi-restraints excluded: chain D residue 369 LYS Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain D residue 467 LYS Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 20 ASN Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 79 THR Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 109 ILE Chi-restraints excluded: chain E residue 175 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 228 VAL Chi-restraints excluded: chain E residue 243 GLN Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 258 THR Chi-restraints excluded: chain E residue 267 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 306 ILE Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 370 VAL Chi-restraints excluded: chain E residue 384 ILE Chi-restraints excluded: chain E residue 393 SER Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 42 VAL Chi-restraints excluded: chain F residue 87 VAL Chi-restraints excluded: chain F residue 103 ILE Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 133 GLU Chi-restraints excluded: chain F residue 168 ILE Chi-restraints excluded: chain F residue 226 MET Chi-restraints excluded: chain F residue 231 THR Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 268 LEU Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 380 LEU Chi-restraints excluded: chain F residue 389 MET Chi-restraints excluded: chain F residue 398 LEU Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 413 ASN Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 419 GLN Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 40 GLN Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 180 SER Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 83 optimal weight: 6.9990 chunk 162 optimal weight: 4.9990 chunk 201 optimal weight: 7.9990 chunk 268 optimal weight: 3.9990 chunk 262 optimal weight: 1.9990 chunk 97 optimal weight: 2.9990 chunk 5 optimal weight: 2.9990 chunk 90 optimal weight: 0.9980 chunk 231 optimal weight: 7.9990 chunk 211 optimal weight: 0.6980 chunk 72 optimal weight: 0.0050 overall best weight: 1.3398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 172 GLN A 358 ASN B 422 GLN B 466 GLN C 333 ASN D 304 GLN ** E 415 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 324 HIS G 285 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4062 r_free = 0.4062 target = 0.152412 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3788 r_free = 0.3788 target = 0.129575 restraints weight = 44908.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.134496 restraints weight = 23767.534| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.137722 restraints weight = 14658.026| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 38)----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.139856 restraints weight = 10019.268| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 41)----------------| | r_work = 0.3932 r_free = 0.3932 target = 0.141351 restraints weight = 7433.308| |-----------------------------------------------------------------------------| r_work (final): 0.3909 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7014 moved from start: 0.5472 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 24579 Z= 0.141 Angle : 0.617 9.028 33325 Z= 0.330 Chirality : 0.046 0.209 3836 Planarity : 0.005 0.079 4348 Dihedral : 7.757 86.550 3572 Min Nonbonded Distance : 1.906 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 4.22 % Allowed : 28.73 % Favored : 67.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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 (0.15), residues: 3104 helix: 0.94 (0.14), residues: 1259 sheet: 0.05 (0.23), residues: 511 loop : -0.83 (0.17), residues: 1334 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG F 435 TYR 0.036 0.002 TYR A 389 PHE 0.029 0.002 PHE B 494 HIS 0.010 0.001 HIS B 425 Details of bonding type rmsd covalent geometry : bond 0.00279 (24579) covalent geometry : angle 0.61678 (33325) hydrogen bonds : bond 0.05231 ( 1153) hydrogen bonds : angle 5.41097 ( 3315) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1309 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1201 time to evaluate : 0.935 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 VAL cc_start: 0.8212 (OUTLIER) cc_final: 0.7834 (m) REVERT: A 48 MET cc_start: 0.7101 (mtm) cc_final: 0.6812 (mtm) REVERT: A 84 GLU cc_start: 0.7184 (tm-30) cc_final: 0.6759 (tm-30) REVERT: A 96 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7265 (mt-10) REVERT: A 108 VAL cc_start: 0.7717 (p) cc_final: 0.7170 (m) REVERT: A 109 ASN cc_start: 0.7738 (t0) cc_final: 0.7383 (t0) REVERT: A 113 GLN cc_start: 0.7886 (mt0) cc_final: 0.7458 (mt0) REVERT: A 140 ARG cc_start: 0.7750 (mtp-110) cc_final: 0.7249 (mtp-110) REVERT: A 173 THR cc_start: 0.8104 (m) cc_final: 0.7739 (p) REVERT: A 175 LYS cc_start: 0.8410 (mtmm) cc_final: 0.7985 (mtmm) REVERT: A 186 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7479 (mm-40) REVERT: A 191 MET cc_start: 0.6764 (tpp) cc_final: 0.6420 (tpp) REVERT: A 192 ILE cc_start: 0.8208 (mt) cc_final: 0.7043 (mt) REVERT: A 207 THR cc_start: 0.8455 (m) cc_final: 0.8169 (p) REVERT: A 210 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7432 (mm-30) REVERT: A 214 LYS cc_start: 0.8436 (ttpt) cc_final: 0.8085 (ttpt) REVERT: A 218 LEU cc_start: 0.7986 (tp) cc_final: 0.7577 (tp) REVERT: A 245 MET cc_start: 0.7458 (mtt) cc_final: 0.7032 (mtt) REVERT: A 252 LYS cc_start: 0.7907 (mtpp) cc_final: 0.7546 (mtpp) REVERT: A 266 GLN cc_start: 0.8479 (tt0) cc_final: 0.8143 (tm-30) REVERT: A 271 ARG cc_start: 0.8255 (ttp-110) cc_final: 0.7937 (ttp-110) REVERT: A 275 LEU cc_start: 0.8297 (mt) cc_final: 0.7932 (mt) REVERT: A 284 GLU cc_start: 0.7160 (OUTLIER) cc_final: 0.6791 (mp0) REVERT: A 333 ASN cc_start: 0.8351 (m-40) cc_final: 0.7890 (t0) REVERT: A 343 PHE cc_start: 0.7348 (m-80) cc_final: 0.7127 (m-80) REVERT: A 345 GLN cc_start: 0.7293 (mt0) cc_final: 0.7064 (mt0) REVERT: A 349 PHE cc_start: 0.7823 (t80) cc_final: 0.7576 (t80) REVERT: A 350 PHE cc_start: 0.8131 (m-80) cc_final: 0.7926 (m-80) REVERT: A 354 ARG cc_start: 0.7604 (mtt90) cc_final: 0.6958 (mtt90) REVERT: A 375 MET cc_start: 0.7731 (tpp) cc_final: 0.7280 (tpp) REVERT: A 377 LYS cc_start: 0.8202 (tttp) cc_final: 0.7963 (tttp) REVERT: A 383 ARG cc_start: 0.7745 (ttm-80) cc_final: 0.7489 (ttm170) REVERT: A 385 ASP cc_start: 0.8186 (m-30) cc_final: 0.7850 (m-30) REVERT: A 391 GLU cc_start: 0.7475 (tp30) cc_final: 0.7043 (tp30) REVERT: A 418 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7180 (mt-10) REVERT: A 420 LEU cc_start: 0.7846 (mt) cc_final: 0.7523 (mt) REVERT: A 455 ARG cc_start: 0.8136 (ttp80) cc_final: 0.7865 (ttp80) REVERT: A 461 TYR cc_start: 0.7982 (m-80) cc_final: 0.7124 (m-80) REVERT: A 473 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7274 (mm-30) REVERT: A 494 PHE cc_start: 0.8009 (t80) cc_final: 0.7635 (t80) REVERT: B 33 GLN cc_start: 0.7469 (mt0) cc_final: 0.6904 (mt0) REVERT: B 49 SER cc_start: 0.8216 (t) cc_final: 0.7815 (p) REVERT: B 84 GLU cc_start: 0.6876 (tm-30) cc_final: 0.6512 (tm-30) REVERT: B 94 ILE cc_start: 0.8240 (mm) cc_final: 0.8006 (mm) REVERT: B 96 GLU cc_start: 0.6948 (mt-10) cc_final: 0.6735 (mt-10) REVERT: B 122 GLU cc_start: 0.7493 (tp30) cc_final: 0.7127 (tp30) REVERT: B 125 GLU cc_start: 0.7240 (pm20) cc_final: 0.6921 (pm20) REVERT: B 129 ILE cc_start: 0.7901 (OUTLIER) cc_final: 0.7236 (mt) REVERT: B 137 MET cc_start: 0.6797 (mmm) cc_final: 0.6383 (tmm) REVERT: B 144 GLU cc_start: 0.7661 (pt0) cc_final: 0.7168 (pt0) REVERT: B 164 ARG cc_start: 0.7468 (mtm180) cc_final: 0.7024 (mtm-85) REVERT: B 175 LYS cc_start: 0.7959 (mtmm) cc_final: 0.7434 (mtmm) REVERT: B 189 GLN cc_start: 0.7824 (mp10) cc_final: 0.7323 (mp10) REVERT: B 202 GLU cc_start: 0.7590 (tp30) cc_final: 0.6956 (mp0) REVERT: B 206 ARG cc_start: 0.7780 (ttt180) cc_final: 0.7424 (tpp80) REVERT: B 214 LYS cc_start: 0.8574 (OUTLIER) cc_final: 0.8291 (tppt) REVERT: B 230 GLN cc_start: 0.7609 (mp10) cc_final: 0.7153 (mp10) REVERT: B 250 MET cc_start: 0.7288 (ttp) cc_final: 0.6948 (ttp) REVERT: B 252 LYS cc_start: 0.8489 (mtpp) cc_final: 0.8164 (mtmt) REVERT: B 266 GLN cc_start: 0.8043 (tt0) cc_final: 0.7801 (tt0) REVERT: B 300 ARG cc_start: 0.7471 (mtt180) cc_final: 0.7258 (mtt180) REVERT: B 333 ASN cc_start: 0.8302 (m-40) cc_final: 0.7863 (t0) REVERT: B 334 VAL cc_start: 0.8510 (t) cc_final: 0.8277 (p) REVERT: B 345 GLN cc_start: 0.7023 (OUTLIER) cc_final: 0.6545 (tt0) REVERT: B 348 LEU cc_start: 0.7009 (OUTLIER) cc_final: 0.6690 (tp) REVERT: B 375 MET cc_start: 0.7097 (tpp) cc_final: 0.6370 (tpp) REVERT: B 377 LYS cc_start: 0.8593 (tttp) cc_final: 0.8227 (tttp) REVERT: B 407 GLN cc_start: 0.8051 (mt0) cc_final: 0.7477 (mt0) REVERT: B 409 LYS cc_start: 0.8685 (tptt) cc_final: 0.8103 (tptt) REVERT: B 420 LEU cc_start: 0.8559 (mt) cc_final: 0.8290 (mt) REVERT: B 421 LYS cc_start: 0.8398 (mttt) cc_final: 0.7953 (tttt) REVERT: B 435 LEU cc_start: 0.8420 (mt) cc_final: 0.8063 (mt) REVERT: B 456 PHE cc_start: 0.7661 (t80) cc_final: 0.7165 (t80) REVERT: B 463 PHE cc_start: 0.7756 (t80) cc_final: 0.7502 (t80) REVERT: C 54 GLU cc_start: 0.7462 (pt0) cc_final: 0.7178 (pt0) REVERT: C 62 MET cc_start: 0.6148 (ttt) cc_final: 0.5836 (ttt) REVERT: C 69 ASN cc_start: 0.7694 (p0) cc_final: 0.7398 (p0) REVERT: C 83 LYS cc_start: 0.7223 (mttt) cc_final: 0.6887 (mmtt) REVERT: C 132 ARG cc_start: 0.7670 (mtt-85) cc_final: 0.7294 (mtt-85) REVERT: C 144 GLU cc_start: 0.7427 (pt0) cc_final: 0.6990 (pt0) REVERT: C 150 ILE cc_start: 0.7198 (mt) cc_final: 0.6997 (mt) REVERT: C 164 ARG cc_start: 0.7535 (mtm180) cc_final: 0.6940 (ptp90) REVERT: C 186 GLN cc_start: 0.7670 (mm110) cc_final: 0.7418 (mm110) REVERT: C 196 VAL cc_start: 0.7355 (t) cc_final: 0.7007 (m) REVERT: C 200 GLN cc_start: 0.7033 (mm-40) cc_final: 0.6254 (mm-40) REVERT: C 210 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7311 (mm-30) REVERT: C 213 ARG cc_start: 0.8149 (ttm110) cc_final: 0.7850 (ttm110) REVERT: C 224 VAL cc_start: 0.7723 (t) cc_final: 0.7421 (p) REVERT: C 247 GLU cc_start: 0.8045 (pt0) cc_final: 0.7640 (pt0) REVERT: C 250 MET cc_start: 0.7145 (ttp) cc_final: 0.6673 (ttp) REVERT: C 252 LYS cc_start: 0.8336 (mtpp) cc_final: 0.7613 (mtpp) REVERT: C 263 LEU cc_start: 0.7812 (mt) cc_final: 0.7370 (mt) REVERT: C 266 GLN cc_start: 0.8384 (tt0) cc_final: 0.7985 (tt0) REVERT: C 276 LEU cc_start: 0.8364 (mt) cc_final: 0.8101 (mt) REVERT: C 277 LEU cc_start: 0.8543 (mt) cc_final: 0.8273 (mt) REVERT: C 279 ARG cc_start: 0.8048 (mtt90) cc_final: 0.7777 (mtt90) REVERT: C 284 GLU cc_start: 0.7239 (mm-30) cc_final: 0.6814 (mm-30) REVERT: C 303 LYS cc_start: 0.7542 (tmtm) cc_final: 0.7234 (tmtm) REVERT: C 320 GLU cc_start: 0.7188 (tt0) cc_final: 0.6907 (tm-30) REVERT: C 322 GLN cc_start: 0.6836 (mm-40) cc_final: 0.6625 (mm-40) REVERT: C 327 SER cc_start: 0.8256 (m) cc_final: 0.8036 (p) REVERT: C 354 ARG cc_start: 0.6743 (mtt90) cc_final: 0.6260 (mtt90) REVERT: C 361 LEU cc_start: 0.8514 (mp) cc_final: 0.8054 (mp) REVERT: C 377 LYS cc_start: 0.8470 (tttp) cc_final: 0.8100 (tttp) REVERT: C 409 LYS cc_start: 0.8120 (tptt) cc_final: 0.7252 (tptt) REVERT: C 417 VAL cc_start: 0.8006 (OUTLIER) cc_final: 0.7308 (p) REVERT: C 418 GLU cc_start: 0.7898 (mm-30) cc_final: 0.6745 (mm-30) REVERT: C 421 LYS cc_start: 0.7766 (mttp) cc_final: 0.6986 (mttp) REVERT: C 454 ARG cc_start: 0.7936 (ttt90) cc_final: 0.7649 (tpt90) REVERT: C 455 ARG cc_start: 0.8479 (ttp80) cc_final: 0.7747 (ttp80) REVERT: C 463 PHE cc_start: 0.7944 (t80) cc_final: 0.7602 (t80) REVERT: C 480 ASP cc_start: 0.7229 (t0) cc_final: 0.6981 (t0) REVERT: C 489 LYS cc_start: 0.8414 (tttt) cc_final: 0.7995 (tttt) REVERT: C 494 PHE cc_start: 0.8716 (t80) cc_final: 0.8345 (t80) REVERT: C 496 LYS cc_start: 0.8849 (mttt) cc_final: 0.8457 (mttt) REVERT: C 498 PHE cc_start: 0.7480 (t80) cc_final: 0.6442 (t80) REVERT: D 8 GLN cc_start: 0.7411 (mt0) cc_final: 0.6886 (mt0) REVERT: D 17 LYS cc_start: 0.7744 (tttt) cc_final: 0.7240 (tttt) REVERT: D 24 PRO cc_start: 0.8928 (Cg_endo) cc_final: 0.8665 (Cg_exo) REVERT: D 72 ARG cc_start: 0.7715 (mtm180) cc_final: 0.7338 (mtm-85) REVERT: D 75 GLU cc_start: 0.7137 (tt0) cc_final: 0.6829 (tt0) REVERT: D 85 VAL cc_start: 0.8346 (OUTLIER) cc_final: 0.8037 (p) REVERT: D 89 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7148 (mm-30) REVERT: D 101 GLU cc_start: 0.7387 (mm-30) cc_final: 0.7151 (mm-30) REVERT: D 115 ARG cc_start: 0.7594 (mtt-85) cc_final: 0.7204 (mtt-85) REVERT: D 143 ASP cc_start: 0.7222 (m-30) cc_final: 0.6927 (t0) REVERT: D 150 LYS cc_start: 0.8204 (ttpt) cc_final: 0.7657 (ttpt) REVERT: D 199 TYR cc_start: 0.8074 (t80) cc_final: 0.7830 (t80) REVERT: D 202 MET cc_start: 0.7916 (mmt) cc_final: 0.7494 (mmt) REVERT: D 203 LYS cc_start: 0.8177 (mmmm) cc_final: 0.7388 (mmmm) REVERT: D 210 LYS cc_start: 0.7979 (mtmm) cc_final: 0.7728 (mtmm) REVERT: D 226 MET cc_start: 0.7218 (ttp) cc_final: 0.6829 (ttp) REVERT: D 241 ASP cc_start: 0.7337 (m-30) cc_final: 0.6779 (m-30) REVERT: D 242 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7205 (mm-30) REVERT: D 243 GLN cc_start: 0.7843 (mm-40) cc_final: 0.7158 (mm-40) REVERT: D 248 LEU cc_start: 0.7603 (mp) cc_final: 0.7326 (mp) REVERT: D 263 GLU cc_start: 0.7703 (mt-10) cc_final: 0.7380 (mt-10) REVERT: D 270 ARG cc_start: 0.7067 (mtt180) cc_final: 0.6831 (mtt180) REVERT: D 277 TYR cc_start: 0.7378 (m-80) cc_final: 0.6818 (m-80) REVERT: D 278 GLN cc_start: 0.7797 (pm20) cc_final: 0.7284 (pm20) REVERT: D 284 GLU cc_start: 0.7690 (mt-10) cc_final: 0.6948 (mt-10) REVERT: D 315 ASP cc_start: 0.7081 (t70) cc_final: 0.6847 (t0) REVERT: D 326 ASP cc_start: 0.6332 (m-30) cc_final: 0.5909 (m-30) REVERT: D 333 ARG cc_start: 0.7834 (OUTLIER) cc_final: 0.6898 (ttm110) REVERT: D 337 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7781 (mt-10) REVERT: D 341 TYR cc_start: 0.6674 (m-80) cc_final: 0.6267 (m-80) REVERT: D 350 THR cc_start: 0.7721 (OUTLIER) cc_final: 0.7449 (p) REVERT: D 357 GLU cc_start: 0.7772 (pt0) cc_final: 0.7516 (pt0) REVERT: D 361 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7017 (mm-30) REVERT: D 369 LYS cc_start: 0.8664 (mtmt) cc_final: 0.8410 (mmmt) REVERT: D 371 GLN cc_start: 0.8043 (mt0) cc_final: 0.7600 (mt0) REVERT: D 372 GLN cc_start: 0.8066 (mt0) cc_final: 0.7728 (mt0) REVERT: D 375 GLN cc_start: 0.8067 (tp40) cc_final: 0.7732 (tp40) REVERT: D 378 LYS cc_start: 0.8493 (OUTLIER) cc_final: 0.8247 (tptt) REVERT: D 380 LEU cc_start: 0.7983 (mt) cc_final: 0.7729 (mt) REVERT: D 382 ASP cc_start: 0.7625 (OUTLIER) cc_final: 0.7338 (t0) REVERT: D 386 ILE cc_start: 0.7850 (mt) cc_final: 0.7526 (mt) REVERT: D 390 ASP cc_start: 0.7287 (p0) cc_final: 0.6686 (p0) REVERT: D 391 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7106 (mm-30) REVERT: D 397 LYS cc_start: 0.8172 (tttt) cc_final: 0.7936 (ttpt) REVERT: D 400 VAL cc_start: 0.8780 (t) cc_final: 0.8557 (m) REVERT: D 419 GLN cc_start: 0.8493 (pp30) cc_final: 0.7595 (pp30) REVERT: D 431 LYS cc_start: 0.8632 (mtpt) cc_final: 0.8386 (mtpt) REVERT: D 435 ARG cc_start: 0.7838 (ttp80) cc_final: 0.6801 (ttp80) REVERT: D 439 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7409 (mm-30) REVERT: D 446 ASP cc_start: 0.7060 (m-30) cc_final: 0.6793 (m-30) REVERT: D 450 GLU cc_start: 0.7726 (pt0) cc_final: 0.7228 (pt0) REVERT: D 465 LYS cc_start: 0.8571 (tttt) cc_final: 0.8168 (tttt) REVERT: E 10 MET cc_start: 0.6851 (OUTLIER) cc_final: 0.6650 (ptp) REVERT: E 16 VAL cc_start: 0.7743 (t) cc_final: 0.7443 (p) REVERT: E 17 LYS cc_start: 0.7365 (tppt) cc_final: 0.6792 (tppt) REVERT: E 32 ILE cc_start: 0.7505 (mt) cc_final: 0.7241 (mt) REVERT: E 48 LEU cc_start: 0.7788 (mt) cc_final: 0.7531 (mt) REVERT: E 89 GLU cc_start: 0.6900 (mm-30) cc_final: 0.6504 (mm-30) REVERT: E 110 PRO cc_start: 0.8047 (Cg_exo) cc_final: 0.7837 (Cg_endo) REVERT: E 124 LYS cc_start: 0.7437 (mttt) cc_final: 0.7187 (mttt) REVERT: E 131 GLU cc_start: 0.7031 (tt0) cc_final: 0.6620 (tm-30) REVERT: E 164 LYS cc_start: 0.8248 (mtpt) cc_final: 0.7983 (mtpt) REVERT: E 169 GLN cc_start: 0.8318 (mt0) cc_final: 0.7916 (mt0) REVERT: E 170 GLU cc_start: 0.7546 (tp30) cc_final: 0.7029 (mm-30) REVERT: E 175 ILE cc_start: 0.8275 (mm) cc_final: 0.8067 (mm) REVERT: E 185 PHE cc_start: 0.7291 (t80) cc_final: 0.6932 (t80) REVERT: E 191 ARG cc_start: 0.7451 (mtt90) cc_final: 0.7006 (mtt-85) REVERT: E 193 ARG cc_start: 0.7673 (ttp80) cc_final: 0.7144 (tmm-80) REVERT: E 196 ASN cc_start: 0.7713 (t0) cc_final: 0.7453 (t0) REVERT: E 202 MET cc_start: 0.7479 (mmt) cc_final: 0.6682 (mmt) REVERT: E 203 LYS cc_start: 0.8345 (tppt) cc_final: 0.7732 (tppt) REVERT: E 205 SER cc_start: 0.7805 (p) cc_final: 0.7391 (t) REVERT: E 210 LYS cc_start: 0.8072 (mttt) cc_final: 0.7590 (mptt) REVERT: E 220 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7009 (mm-30) REVERT: E 234 THR cc_start: 0.8610 (t) cc_final: 0.8272 (p) REVERT: E 235 MET cc_start: 0.8188 (ttm) cc_final: 0.7774 (tpp) REVERT: E 243 GLN cc_start: 0.7728 (mm110) cc_final: 0.7384 (mp10) REVERT: E 248 LEU cc_start: 0.6770 (OUTLIER) cc_final: 0.6467 (tt) REVERT: E 259 GLN cc_start: 0.8119 (mt0) cc_final: 0.7663 (mm-40) REVERT: E 262 SER cc_start: 0.7470 (t) cc_final: 0.7186 (p) REVERT: E 264 VAL cc_start: 0.8532 (t) cc_final: 0.8139 (p) REVERT: E 268 LEU cc_start: 0.8910 (mm) cc_final: 0.8552 (mm) REVERT: E 271 MET cc_start: 0.7495 (mtp) cc_final: 0.7226 (mtp) REVERT: E 277 TYR cc_start: 0.7730 (m-10) cc_final: 0.7087 (m-80) REVERT: E 284 GLU cc_start: 0.7492 (mt-10) cc_final: 0.6889 (mp0) REVERT: E 289 GLN cc_start: 0.7959 (mm-40) cc_final: 0.7460 (mm-40) REVERT: E 300 ILE cc_start: 0.7630 (mt) cc_final: 0.7288 (mt) REVERT: E 333 ARG cc_start: 0.7579 (ttm-80) cc_final: 0.7114 (ttm-80) REVERT: E 369 LYS cc_start: 0.8425 (mtmt) cc_final: 0.7821 (mtmt) REVERT: E 372 GLN cc_start: 0.8068 (mt0) cc_final: 0.7732 (mt0) REVERT: E 375 GLN cc_start: 0.7874 (tp40) cc_final: 0.7416 (tp40) REVERT: E 379 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7318 (mt-10) REVERT: E 384 ILE cc_start: 0.8426 (OUTLIER) cc_final: 0.8129 (tp) REVERT: E 389 MET cc_start: 0.7779 (mmm) cc_final: 0.7321 (mmm) REVERT: E 397 LYS cc_start: 0.8543 (mtpt) cc_final: 0.8044 (mtpt) REVERT: E 418 GLU cc_start: 0.7681 (tp30) cc_final: 0.7324 (tp30) REVERT: E 435 ARG cc_start: 0.8164 (ttp80) cc_final: 0.7570 (ttp80) REVERT: E 437 PHE cc_start: 0.7967 (m-80) cc_final: 0.7453 (m-80) REVERT: E 445 TYR cc_start: 0.6881 (m-80) cc_final: 0.6447 (m-80) REVERT: E 454 ARG cc_start: 0.7631 (ttm-80) cc_final: 0.7140 (ttm-80) REVERT: E 460 GLU cc_start: 0.7840 (mp0) cc_final: 0.7428 (mp0) REVERT: E 464 GLU cc_start: 0.8409 (mt-10) cc_final: 0.8072 (mt-10) REVERT: E 465 LYS cc_start: 0.8841 (mttt) cc_final: 0.8443 (mptt) REVERT: F 15 ASP cc_start: 0.6547 (m-30) cc_final: 0.6286 (m-30) REVERT: F 23 LEU cc_start: 0.8524 (mp) cc_final: 0.8295 (mp) REVERT: F 34 HIS cc_start: 0.6170 (t-90) cc_final: 0.5814 (t-90) REVERT: F 38 ASN cc_start: 0.7857 (t0) cc_final: 0.7264 (t0) REVERT: F 39 GLU cc_start: 0.7138 (mp0) cc_final: 0.6719 (mp0) REVERT: F 92 LEU cc_start: 0.8364 (OUTLIER) cc_final: 0.8064 (mt) REVERT: F 101 GLU cc_start: 0.7756 (mt-10) cc_final: 0.7341 (mt-10) REVERT: F 110 PRO cc_start: 0.8490 (Cg_exo) cc_final: 0.8219 (Cg_endo) REVERT: F 114 ARG cc_start: 0.7001 (ttp-170) cc_final: 0.6550 (ttp-170) REVERT: F 133 GLU cc_start: 0.7044 (pt0) cc_final: 0.6051 (pt0) REVERT: F 137 THR cc_start: 0.8203 (p) cc_final: 0.7709 (t) REVERT: F 140 LYS cc_start: 0.8497 (mtmt) cc_final: 0.7707 (mtmt) REVERT: F 143 ASP cc_start: 0.7830 (t0) cc_final: 0.7425 (t0) REVERT: F 144 LEU cc_start: 0.8445 (tp) cc_final: 0.8203 (tp) REVERT: F 150 LYS cc_start: 0.7742 (ttmt) cc_final: 0.7247 (ttmt) REVERT: F 166 VAL cc_start: 0.8193 (t) cc_final: 0.7963 (p) REVERT: F 170 GLU cc_start: 0.7857 (tp30) cc_final: 0.7064 (tp30) REVERT: F 203 LYS cc_start: 0.8435 (mtpp) cc_final: 0.7835 (mtpp) REVERT: F 240 ARG cc_start: 0.6730 (OUTLIER) cc_final: 0.6244 (ptt90) REVERT: F 246 ASP cc_start: 0.7737 (m-30) cc_final: 0.7234 (m-30) REVERT: F 271 MET cc_start: 0.7549 (mtp) cc_final: 0.7100 (mtp) REVERT: F 278 GLN cc_start: 0.7888 (pm20) cc_final: 0.7364 (pm20) REVERT: F 281 LEU cc_start: 0.8151 (tp) cc_final: 0.7848 (tp) REVERT: F 287 GLN cc_start: 0.7900 (mt0) cc_final: 0.7645 (mt0) REVERT: F 291 ARG cc_start: 0.7819 (mtp180) cc_final: 0.7610 (mtp180) REVERT: F 303 ILE cc_start: 0.7818 (mt) cc_final: 0.7285 (pt) REVERT: F 322 PHE cc_start: 0.7113 (m-80) cc_final: 0.6878 (t80) REVERT: F 334 LYS cc_start: 0.8269 (mttt) cc_final: 0.7611 (mttt) REVERT: F 358 ILE cc_start: 0.8317 (mm) cc_final: 0.8106 (tp) REVERT: F 365 GLN cc_start: 0.8276 (tp40) cc_final: 0.7734 (tp40) REVERT: F 378 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8412 (ttpt) REVERT: F 379 GLU cc_start: 0.8064 (mt-10) cc_final: 0.7756 (mt-10) REVERT: F 391 GLU cc_start: 0.6995 (tm-30) cc_final: 0.6666 (tm-30) REVERT: F 405 ARG cc_start: 0.8000 (mpt180) cc_final: 0.7258 (mmt90) REVERT: F 412 GLN cc_start: 0.6872 (tt0) cc_final: 0.6046 (tt0) REVERT: F 420 PHE cc_start: 0.7332 (m-10) cc_final: 0.7120 (m-10) REVERT: F 421 THR cc_start: 0.7208 (m) cc_final: 0.6846 (p) REVERT: F 439 GLU cc_start: 0.7999 (mt-10) cc_final: 0.7329 (mt-10) REVERT: F 444 LYS cc_start: 0.8180 (tttt) cc_final: 0.7506 (tttt) REVERT: F 447 HIS cc_start: 0.7771 (p90) cc_final: 0.7204 (p90) REVERT: F 450 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7539 (pt0) REVERT: G 11 LYS cc_start: 0.8442 (tptt) cc_final: 0.8171 (tptt) REVERT: G 14 ILE cc_start: 0.8139 (mt) cc_final: 0.7918 (mt) REVERT: G 15 ASN cc_start: 0.8012 (m-40) cc_final: 0.7690 (m-40) REVERT: G 18 LYS cc_start: 0.7916 (mttm) cc_final: 0.7279 (mttm) REVERT: G 22 GLN cc_start: 0.7764 (OUTLIER) cc_final: 0.7410 (mp10) REVERT: G 27 MET cc_start: 0.7193 (mtp) cc_final: 0.6873 (mtp) REVERT: G 29 MET cc_start: 0.8030 (mmm) cc_final: 0.7694 (mmm) REVERT: G 41 ASN cc_start: 0.8357 (m-40) cc_final: 0.8054 (m110) REVERT: G 70 MET cc_start: 0.4593 (mmm) cc_final: 0.4229 (mmm) REVERT: G 132 ARG cc_start: 0.8300 (mpt180) cc_final: 0.7929 (mpt180) REVERT: G 146 GLN cc_start: 0.7824 (OUTLIER) cc_final: 0.7138 (pp30) REVERT: G 154 GLU cc_start: 0.6830 (OUTLIER) cc_final: 0.6252 (pp20) REVERT: G 187 THR cc_start: 0.7824 (OUTLIER) cc_final: 0.7421 (p) REVERT: G 188 GLU cc_start: 0.6072 (OUTLIER) cc_final: 0.5492 (tm-30) REVERT: G 256 GLU cc_start: 0.7601 (tp30) cc_final: 0.6887 (tp30) REVERT: G 259 ARG cc_start: 0.7657 (ptm-80) cc_final: 0.7300 (ptm-80) REVERT: G 266 ASN cc_start: 0.7652 (m110) cc_final: 0.7252 (m110) REVERT: G 267 ARG cc_start: 0.7643 (mtm-85) cc_final: 0.7393 (mtm-85) outliers start: 108 outliers final: 64 residues processed: 1232 average time/residue: 0.1910 time to fit residues: 348.8419 Evaluate side-chains 1282 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 1194 time to evaluate : 0.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 247 GLU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 342 ILE Chi-restraints excluded: chain A residue 458 LYS Chi-restraints excluded: chain A residue 465 ASP Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 182 THR Chi-restraints excluded: chain B residue 214 LYS Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 335 ILE Chi-restraints excluded: chain B residue 345 GLN Chi-restraints excluded: chain B residue 348 LEU Chi-restraints excluded: chain B residue 466 GLN Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 48 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 181 ASP Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 384 LEU Chi-restraints excluded: chain C residue 397 GLN Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 350 THR Chi-restraints excluded: chain D residue 352 ARG Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 381 GLN Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain E residue 10 MET Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 325 LEU Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 384 ILE Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 431 LYS Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 92 LEU Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 235 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 268 LEU Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 432 GLU Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain G residue 12 THR Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 274 optimal weight: 0.3980 chunk 76 optimal weight: 10.0000 chunk 239 optimal weight: 9.9990 chunk 247 optimal weight: 10.0000 chunk 45 optimal weight: 0.0770 chunk 215 optimal weight: 4.9990 chunk 164 optimal weight: 5.9990 chunk 179 optimal weight: 0.9990 chunk 102 optimal weight: 8.9990 chunk 100 optimal weight: 9.9990 chunk 257 optimal weight: 2.9990 overall best weight: 1.8944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 333 ASN A 469 GLN B 294 HIS D 20 ASN E 415 HIS ** F 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4052 r_free = 0.4052 target = 0.151372 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3777 r_free = 0.3777 target = 0.128646 restraints weight = 44910.023| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.133471 restraints weight = 23838.579| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3877 r_free = 0.3877 target = 0.136680 restraints weight = 14781.080| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.3904 r_free = 0.3904 target = 0.138849 restraints weight = 10123.005| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.140315 restraints weight = 7493.054| |-----------------------------------------------------------------------------| r_work (final): 0.3899 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7028 moved from start: 0.5594 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.066 24579 Z= 0.159 Angle : 0.615 9.319 33325 Z= 0.329 Chirality : 0.045 0.237 3836 Planarity : 0.005 0.077 4348 Dihedral : 7.620 84.755 3572 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 10.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 3.79 % Allowed : 30.38 % Favored : 65.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.20 (0.15), residues: 3104 helix: 1.12 (0.14), residues: 1257 sheet: 0.13 (0.23), residues: 509 loop : -0.75 (0.17), residues: 1338 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG C 476 TYR 0.029 0.001 TYR A 389 PHE 0.028 0.001 PHE B 494 HIS 0.016 0.001 HIS B 425 Details of bonding type rmsd covalent geometry : bond 0.00305 (24579) covalent geometry : angle 0.61503 (33325) hydrogen bonds : bond 0.05093 ( 1153) hydrogen bonds : angle 5.38265 ( 3315) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1299 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 1202 time to evaluate : 0.946 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 VAL cc_start: 0.8197 (OUTLIER) cc_final: 0.7827 (m) REVERT: A 48 MET cc_start: 0.7103 (mtm) cc_final: 0.6846 (mtm) REVERT: A 53 VAL cc_start: 0.7983 (m) cc_final: 0.7719 (p) REVERT: A 84 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6787 (tm-30) REVERT: A 96 GLU cc_start: 0.7559 (mt-10) cc_final: 0.7069 (mt-10) REVERT: A 101 GLU cc_start: 0.6827 (tp30) cc_final: 0.6445 (tp30) REVERT: A 108 VAL cc_start: 0.7750 (p) cc_final: 0.7207 (m) REVERT: A 109 ASN cc_start: 0.7775 (t0) cc_final: 0.7427 (t0) REVERT: A 113 GLN cc_start: 0.7922 (mt0) cc_final: 0.7482 (mt0) REVERT: A 126 THR cc_start: 0.8252 (p) cc_final: 0.7936 (p) REVERT: A 134 PRO cc_start: 0.8005 (Cg_exo) cc_final: 0.7663 (Cg_endo) REVERT: A 140 ARG cc_start: 0.7766 (mtp-110) cc_final: 0.7239 (mtp-110) REVERT: A 173 THR cc_start: 0.8186 (m) cc_final: 0.7807 (p) REVERT: A 175 LYS cc_start: 0.8400 (mtmm) cc_final: 0.7987 (mtmm) REVERT: A 186 GLN cc_start: 0.7941 (mm-40) cc_final: 0.7525 (mm-40) REVERT: A 191 MET cc_start: 0.6771 (tpp) cc_final: 0.6475 (tpp) REVERT: A 192 ILE cc_start: 0.8207 (mt) cc_final: 0.7073 (mt) REVERT: A 207 THR cc_start: 0.8464 (m) cc_final: 0.8164 (p) REVERT: A 210 GLU cc_start: 0.7924 (mm-30) cc_final: 0.7426 (mm-30) REVERT: A 214 LYS cc_start: 0.8419 (ttpt) cc_final: 0.8054 (ttpt) REVERT: A 245 MET cc_start: 0.7487 (mtt) cc_final: 0.7038 (mtt) REVERT: A 252 LYS cc_start: 0.7922 (mtpp) cc_final: 0.7559 (mtpp) REVERT: A 266 GLN cc_start: 0.8518 (tt0) cc_final: 0.7881 (tt0) REVERT: A 271 ARG cc_start: 0.8257 (ttp-110) cc_final: 0.8017 (ttp-110) REVERT: A 284 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6799 (mp0) REVERT: A 299 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7463 (mt-10) REVERT: A 333 ASN cc_start: 0.8373 (OUTLIER) cc_final: 0.7866 (t0) REVERT: A 343 PHE cc_start: 0.7368 (m-80) cc_final: 0.7138 (m-80) REVERT: A 345 GLN cc_start: 0.7342 (mt0) cc_final: 0.7116 (mt0) REVERT: A 349 PHE cc_start: 0.7870 (t80) cc_final: 0.7648 (t80) REVERT: A 354 ARG cc_start: 0.7615 (mtt90) cc_final: 0.7036 (mtt90) REVERT: A 375 MET cc_start: 0.7760 (tpp) cc_final: 0.7304 (tpp) REVERT: A 377 LYS cc_start: 0.8205 (tttp) cc_final: 0.7718 (tttp) REVERT: A 383 ARG cc_start: 0.7786 (ttm-80) cc_final: 0.7529 (ttm170) REVERT: A 385 ASP cc_start: 0.8216 (m-30) cc_final: 0.7872 (m-30) REVERT: A 391 GLU cc_start: 0.7485 (tp30) cc_final: 0.7056 (tp30) REVERT: A 418 GLU cc_start: 0.7944 (mm-30) cc_final: 0.7236 (mt-10) REVERT: A 420 LEU cc_start: 0.7819 (mt) cc_final: 0.7501 (mt) REVERT: A 455 ARG cc_start: 0.8134 (ttp80) cc_final: 0.7865 (ttp80) REVERT: A 461 TYR cc_start: 0.7943 (m-80) cc_final: 0.7239 (m-80) REVERT: A 473 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7323 (mm-30) REVERT: A 494 PHE cc_start: 0.8019 (t80) cc_final: 0.7618 (t80) REVERT: B 33 GLN cc_start: 0.7483 (mt0) cc_final: 0.6905 (mt0) REVERT: B 49 SER cc_start: 0.8126 (t) cc_final: 0.7705 (p) REVERT: B 84 GLU cc_start: 0.6896 (tm-30) cc_final: 0.6537 (tm-30) REVERT: B 94 ILE cc_start: 0.8235 (mm) cc_final: 0.7988 (mm) REVERT: B 95 MET cc_start: 0.6655 (tpt) cc_final: 0.5724 (tpt) REVERT: B 96 GLU cc_start: 0.6915 (mt-10) cc_final: 0.6623 (mt-10) REVERT: B 106 ARG cc_start: 0.7217 (mmm160) cc_final: 0.6985 (mmm160) REVERT: B 122 GLU cc_start: 0.7528 (tp30) cc_final: 0.7184 (tp30) REVERT: B 125 GLU cc_start: 0.7178 (pm20) cc_final: 0.6836 (pm20) REVERT: B 129 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7300 (pt) REVERT: B 137 MET cc_start: 0.6812 (mmm) cc_final: 0.6392 (tmm) REVERT: B 139 ARG cc_start: 0.7182 (mtt-85) cc_final: 0.6829 (mtt-85) REVERT: B 144 GLU cc_start: 0.7698 (pt0) cc_final: 0.7254 (pt0) REVERT: B 164 ARG cc_start: 0.7469 (mtm180) cc_final: 0.7082 (mtm-85) REVERT: B 175 LYS cc_start: 0.8049 (mtmm) cc_final: 0.7543 (mtmm) REVERT: B 189 GLN cc_start: 0.7868 (mp10) cc_final: 0.7375 (mp10) REVERT: B 202 GLU cc_start: 0.7615 (tp30) cc_final: 0.6949 (mp0) REVERT: B 214 LYS cc_start: 0.8589 (OUTLIER) cc_final: 0.8318 (tppt) REVERT: B 230 GLN cc_start: 0.7598 (mp10) cc_final: 0.7106 (mp10) REVERT: B 250 MET cc_start: 0.7336 (ttp) cc_final: 0.6987 (ttp) REVERT: B 252 LYS cc_start: 0.8493 (mtpp) cc_final: 0.8108 (mtpt) REVERT: B 266 GLN cc_start: 0.8043 (tt0) cc_final: 0.7809 (tt0) REVERT: B 333 ASN cc_start: 0.8294 (m-40) cc_final: 0.7898 (t0) REVERT: B 334 VAL cc_start: 0.8529 (t) cc_final: 0.8328 (p) REVERT: B 375 MET cc_start: 0.7108 (tpp) cc_final: 0.6390 (tpp) REVERT: B 377 LYS cc_start: 0.8614 (tttp) cc_final: 0.8328 (tttp) REVERT: B 407 GLN cc_start: 0.7981 (mt0) cc_final: 0.7398 (mt0) REVERT: B 409 LYS cc_start: 0.8689 (tptt) cc_final: 0.8087 (tptt) REVERT: B 420 LEU cc_start: 0.8584 (mt) cc_final: 0.8307 (mt) REVERT: B 421 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.7981 (tttt) REVERT: B 435 LEU cc_start: 0.8464 (mt) cc_final: 0.8090 (mt) REVERT: B 456 PHE cc_start: 0.7674 (t80) cc_final: 0.7200 (t80) REVERT: B 463 PHE cc_start: 0.7783 (t80) cc_final: 0.7549 (t80) REVERT: B 478 THR cc_start: 0.7769 (OUTLIER) cc_final: 0.7523 (p) REVERT: C 62 MET cc_start: 0.6103 (ttt) cc_final: 0.5854 (ttt) REVERT: C 69 ASN cc_start: 0.7690 (p0) cc_final: 0.7409 (p0) REVERT: C 83 LYS cc_start: 0.7207 (mttt) cc_final: 0.6850 (mmtt) REVERT: C 132 ARG cc_start: 0.7673 (mtt-85) cc_final: 0.7301 (mtt-85) REVERT: C 144 GLU cc_start: 0.7412 (pt0) cc_final: 0.6987 (pt0) REVERT: C 163 GLN cc_start: 0.7954 (tt0) cc_final: 0.7001 (pp30) REVERT: C 164 ARG cc_start: 0.7535 (mtm180) cc_final: 0.6907 (ptp90) REVERT: C 186 GLN cc_start: 0.7745 (mm110) cc_final: 0.7491 (mm110) REVERT: C 196 VAL cc_start: 0.7256 (t) cc_final: 0.6992 (m) REVERT: C 200 GLN cc_start: 0.7025 (mm-40) cc_final: 0.6268 (mm-40) REVERT: C 202 GLU cc_start: 0.8038 (tp30) cc_final: 0.7540 (tp30) REVERT: C 210 GLU cc_start: 0.7984 (mm-30) cc_final: 0.7277 (mm-30) REVERT: C 213 ARG cc_start: 0.8158 (ttm110) cc_final: 0.7833 (ttm110) REVERT: C 224 VAL cc_start: 0.7719 (t) cc_final: 0.7414 (p) REVERT: C 240 TYR cc_start: 0.7800 (m-80) cc_final: 0.7090 (m-80) REVERT: C 247 GLU cc_start: 0.8052 (pt0) cc_final: 0.7655 (pt0) REVERT: C 250 MET cc_start: 0.7187 (ttp) cc_final: 0.6739 (ttp) REVERT: C 252 LYS cc_start: 0.8323 (mtpp) cc_final: 0.7546 (mtpp) REVERT: C 258 VAL cc_start: 0.7438 (t) cc_final: 0.7006 (p) REVERT: C 263 LEU cc_start: 0.7874 (mt) cc_final: 0.7447 (mt) REVERT: C 266 GLN cc_start: 0.8376 (tt0) cc_final: 0.7935 (tt0) REVERT: C 276 LEU cc_start: 0.8380 (mt) cc_final: 0.8098 (mt) REVERT: C 277 LEU cc_start: 0.8591 (mt) cc_final: 0.8301 (mt) REVERT: C 279 ARG cc_start: 0.8043 (mtt90) cc_final: 0.7780 (mtt90) REVERT: C 284 GLU cc_start: 0.7265 (mm-30) cc_final: 0.6846 (mm-30) REVERT: C 296 ARG cc_start: 0.7784 (mtm110) cc_final: 0.6912 (mtm110) REVERT: C 303 LYS cc_start: 0.7617 (tmtm) cc_final: 0.7257 (tmtm) REVERT: C 320 GLU cc_start: 0.7159 (tt0) cc_final: 0.6475 (tm-30) REVERT: C 322 GLN cc_start: 0.6895 (mm-40) cc_final: 0.6652 (mm-40) REVERT: C 327 SER cc_start: 0.8301 (m) cc_final: 0.8025 (p) REVERT: C 354 ARG cc_start: 0.6720 (mtt90) cc_final: 0.6243 (mtt90) REVERT: C 361 LEU cc_start: 0.8496 (mp) cc_final: 0.8039 (mp) REVERT: C 377 LYS cc_start: 0.8463 (tttp) cc_final: 0.8086 (tttp) REVERT: C 407 GLN cc_start: 0.8714 (mt0) cc_final: 0.8354 (mp10) REVERT: C 409 LYS cc_start: 0.8114 (tptt) cc_final: 0.7253 (tptt) REVERT: C 417 VAL cc_start: 0.8000 (OUTLIER) cc_final: 0.7350 (p) REVERT: C 418 GLU cc_start: 0.7897 (mm-30) cc_final: 0.6683 (mm-30) REVERT: C 421 LYS cc_start: 0.7802 (mttp) cc_final: 0.7034 (mttp) REVERT: C 454 ARG cc_start: 0.7958 (ttt90) cc_final: 0.7649 (tpt90) REVERT: C 455 ARG cc_start: 0.8497 (ttp80) cc_final: 0.7759 (ttp80) REVERT: C 463 PHE cc_start: 0.7985 (t80) cc_final: 0.7635 (t80) REVERT: C 480 ASP cc_start: 0.7284 (t0) cc_final: 0.7006 (t0) REVERT: C 489 LYS cc_start: 0.8466 (tttt) cc_final: 0.8050 (tttt) REVERT: C 494 PHE cc_start: 0.8725 (t80) cc_final: 0.8370 (t80) REVERT: C 496 LYS cc_start: 0.8886 (mttt) cc_final: 0.8555 (mttt) REVERT: C 498 PHE cc_start: 0.7553 (t80) cc_final: 0.6599 (t80) REVERT: D 8 GLN cc_start: 0.7433 (mt0) cc_final: 0.6904 (mt0) REVERT: D 17 LYS cc_start: 0.7739 (tttt) cc_final: 0.7241 (tttt) REVERT: D 72 ARG cc_start: 0.7709 (mtm180) cc_final: 0.7305 (mtm-85) REVERT: D 75 GLU cc_start: 0.7118 (tt0) cc_final: 0.6823 (tt0) REVERT: D 85 VAL cc_start: 0.8373 (OUTLIER) cc_final: 0.8049 (p) REVERT: D 89 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7182 (mm-30) REVERT: D 101 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7151 (mm-30) REVERT: D 116 ASP cc_start: 0.6905 (t0) cc_final: 0.6694 (t0) REVERT: D 120 ARG cc_start: 0.7799 (OUTLIER) cc_final: 0.7091 (ptt180) REVERT: D 143 ASP cc_start: 0.7240 (m-30) cc_final: 0.6897 (t0) REVERT: D 150 LYS cc_start: 0.8260 (ttpt) cc_final: 0.7718 (ttpt) REVERT: D 199 TYR cc_start: 0.8112 (t80) cc_final: 0.7833 (t80) REVERT: D 202 MET cc_start: 0.7940 (mmt) cc_final: 0.7504 (mmt) REVERT: D 203 LYS cc_start: 0.8173 (mmmm) cc_final: 0.7382 (mmmm) REVERT: D 210 LYS cc_start: 0.7963 (mtmm) cc_final: 0.7709 (mtmm) REVERT: D 217 GLN cc_start: 0.6558 (mm-40) cc_final: 0.6148 (mm-40) REVERT: D 226 MET cc_start: 0.7208 (ttp) cc_final: 0.6839 (ttp) REVERT: D 242 GLU cc_start: 0.7680 (mm-30) cc_final: 0.7232 (mm-30) REVERT: D 243 GLN cc_start: 0.7860 (mm-40) cc_final: 0.7186 (mm-40) REVERT: D 248 LEU cc_start: 0.7591 (mp) cc_final: 0.7363 (mp) REVERT: D 263 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7384 (mt-10) REVERT: D 270 ARG cc_start: 0.7056 (mtt180) cc_final: 0.6806 (mtt180) REVERT: D 277 TYR cc_start: 0.7414 (m-80) cc_final: 0.6831 (m-80) REVERT: D 278 GLN cc_start: 0.7823 (pm20) cc_final: 0.7327 (pm20) REVERT: D 284 GLU cc_start: 0.7709 (mt-10) cc_final: 0.6917 (mt-10) REVERT: D 315 ASP cc_start: 0.7091 (t70) cc_final: 0.6864 (t0) REVERT: D 322 PHE cc_start: 0.8044 (m-80) cc_final: 0.7745 (t80) REVERT: D 326 ASP cc_start: 0.6351 (m-30) cc_final: 0.5963 (m-30) REVERT: D 333 ARG cc_start: 0.7897 (OUTLIER) cc_final: 0.6945 (ttm110) REVERT: D 337 GLU cc_start: 0.8125 (mt-10) cc_final: 0.7786 (mt-10) REVERT: D 341 TYR cc_start: 0.6707 (m-80) cc_final: 0.6278 (m-80) REVERT: D 357 GLU cc_start: 0.7768 (pt0) cc_final: 0.7510 (pt0) REVERT: D 361 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7009 (mm-30) REVERT: D 369 LYS cc_start: 0.8712 (mtmt) cc_final: 0.8441 (mmmt) REVERT: D 371 GLN cc_start: 0.7986 (mt0) cc_final: 0.7529 (mt0) REVERT: D 372 GLN cc_start: 0.8058 (mt0) cc_final: 0.7742 (mt0) REVERT: D 375 GLN cc_start: 0.8062 (tp40) cc_final: 0.7724 (tp40) REVERT: D 378 LYS cc_start: 0.8478 (tttt) cc_final: 0.8222 (tptt) REVERT: D 380 LEU cc_start: 0.7998 (mt) cc_final: 0.7740 (mt) REVERT: D 382 ASP cc_start: 0.7597 (OUTLIER) cc_final: 0.7376 (t0) REVERT: D 386 ILE cc_start: 0.7850 (mt) cc_final: 0.7509 (mt) REVERT: D 390 ASP cc_start: 0.7261 (p0) cc_final: 0.6658 (p0) REVERT: D 391 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7105 (mm-30) REVERT: D 397 LYS cc_start: 0.8183 (tttt) cc_final: 0.7953 (ttpt) REVERT: D 400 VAL cc_start: 0.8791 (t) cc_final: 0.8549 (m) REVERT: D 419 GLN cc_start: 0.8497 (pp30) cc_final: 0.7560 (pp30) REVERT: D 431 LYS cc_start: 0.8620 (mtpt) cc_final: 0.8385 (mtpt) REVERT: D 435 ARG cc_start: 0.7871 (ttp80) cc_final: 0.6766 (ttp80) REVERT: D 439 GLU cc_start: 0.8090 (mm-30) cc_final: 0.7474 (mm-30) REVERT: D 446 ASP cc_start: 0.7158 (m-30) cc_final: 0.6873 (m-30) REVERT: D 450 GLU cc_start: 0.7715 (pt0) cc_final: 0.7230 (pt0) REVERT: D 465 LYS cc_start: 0.8574 (tttt) cc_final: 0.8181 (tttt) REVERT: E 16 VAL cc_start: 0.7758 (t) cc_final: 0.7461 (p) REVERT: E 17 LYS cc_start: 0.7364 (tppt) cc_final: 0.6775 (tppt) REVERT: E 32 ILE cc_start: 0.7522 (mt) cc_final: 0.7257 (mt) REVERT: E 48 LEU cc_start: 0.7800 (mt) cc_final: 0.7560 (mt) REVERT: E 89 GLU cc_start: 0.6982 (mm-30) cc_final: 0.6571 (mm-30) REVERT: E 110 PRO cc_start: 0.8079 (Cg_exo) cc_final: 0.7873 (Cg_endo) REVERT: E 124 LYS cc_start: 0.7439 (mttt) cc_final: 0.7192 (mttt) REVERT: E 131 GLU cc_start: 0.7018 (tt0) cc_final: 0.6604 (tm-30) REVERT: E 164 LYS cc_start: 0.8267 (mtpt) cc_final: 0.8003 (mtpt) REVERT: E 169 GLN cc_start: 0.8383 (mt0) cc_final: 0.7570 (mt0) REVERT: E 170 GLU cc_start: 0.7551 (tp30) cc_final: 0.7057 (mt-10) REVERT: E 175 ILE cc_start: 0.8326 (mm) cc_final: 0.8110 (mm) REVERT: E 185 PHE cc_start: 0.7301 (t80) cc_final: 0.6962 (t80) REVERT: E 191 ARG cc_start: 0.7431 (mtt90) cc_final: 0.7147 (mtt-85) REVERT: E 193 ARG cc_start: 0.7653 (ttp80) cc_final: 0.7125 (tmm-80) REVERT: E 202 MET cc_start: 0.7526 (mmt) cc_final: 0.6849 (mmt) REVERT: E 203 LYS cc_start: 0.8317 (tppt) cc_final: 0.7690 (tppt) REVERT: E 205 SER cc_start: 0.7880 (p) cc_final: 0.7364 (t) REVERT: E 210 LYS cc_start: 0.8051 (mttt) cc_final: 0.7603 (mptt) REVERT: E 220 GLU cc_start: 0.7613 (mm-30) cc_final: 0.6982 (mm-30) REVERT: E 234 THR cc_start: 0.8614 (t) cc_final: 0.8087 (p) REVERT: E 237 GLU cc_start: 0.7943 (mt-10) cc_final: 0.6722 (mt-10) REVERT: E 243 GLN cc_start: 0.7767 (mm110) cc_final: 0.7395 (mp10) REVERT: E 248 LEU cc_start: 0.6775 (OUTLIER) cc_final: 0.6500 (tt) REVERT: E 259 GLN cc_start: 0.8096 (mt0) cc_final: 0.7663 (mm-40) REVERT: E 262 SER cc_start: 0.7531 (t) cc_final: 0.7237 (p) REVERT: E 264 VAL cc_start: 0.8540 (t) cc_final: 0.8134 (p) REVERT: E 268 LEU cc_start: 0.8897 (mm) cc_final: 0.8525 (mm) REVERT: E 271 MET cc_start: 0.7497 (mtp) cc_final: 0.7246 (mtp) REVERT: E 277 TYR cc_start: 0.7755 (m-10) cc_final: 0.7146 (m-80) REVERT: E 284 GLU cc_start: 0.7485 (mt-10) cc_final: 0.6900 (mp0) REVERT: E 289 GLN cc_start: 0.7980 (mm-40) cc_final: 0.7518 (mm-40) REVERT: E 291 ARG cc_start: 0.7673 (mtp180) cc_final: 0.7154 (mtp180) REVERT: E 333 ARG cc_start: 0.7593 (ttm-80) cc_final: 0.7129 (ttm-80) REVERT: E 369 LYS cc_start: 0.8440 (mtmt) cc_final: 0.7843 (mtmt) REVERT: E 372 GLN cc_start: 0.8064 (mt0) cc_final: 0.7734 (mt0) REVERT: E 375 GLN cc_start: 0.7888 (tp40) cc_final: 0.7488 (tp40) REVERT: E 376 ARG cc_start: 0.7928 (tpt170) cc_final: 0.7374 (tpt170) REVERT: E 379 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7434 (mt-10) REVERT: E 384 ILE cc_start: 0.8456 (OUTLIER) cc_final: 0.8217 (tp) REVERT: E 389 MET cc_start: 0.7729 (mmm) cc_final: 0.7335 (mmm) REVERT: E 397 LYS cc_start: 0.8530 (mtpt) cc_final: 0.8012 (mtpt) REVERT: E 435 ARG cc_start: 0.8164 (ttp80) cc_final: 0.7581 (ttp80) REVERT: E 437 PHE cc_start: 0.7967 (m-80) cc_final: 0.7520 (m-80) REVERT: E 445 TYR cc_start: 0.6822 (m-80) cc_final: 0.6477 (m-80) REVERT: E 454 ARG cc_start: 0.7626 (ttm-80) cc_final: 0.7156 (ttm-80) REVERT: E 460 GLU cc_start: 0.7853 (mp0) cc_final: 0.7416 (mp0) REVERT: E 464 GLU cc_start: 0.8423 (mt-10) cc_final: 0.8086 (mt-10) REVERT: F 15 ASP cc_start: 0.6581 (m-30) cc_final: 0.6321 (m-30) REVERT: F 23 LEU cc_start: 0.8507 (mp) cc_final: 0.8282 (mp) REVERT: F 34 HIS cc_start: 0.6176 (t-90) cc_final: 0.5802 (t-90) REVERT: F 38 ASN cc_start: 0.7866 (t0) cc_final: 0.7220 (t0) REVERT: F 39 GLU cc_start: 0.7123 (mp0) cc_final: 0.6686 (mp0) REVERT: F 92 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8071 (mt) REVERT: F 101 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7386 (mt-10) REVERT: F 110 PRO cc_start: 0.8479 (Cg_exo) cc_final: 0.8221 (Cg_endo) REVERT: F 133 GLU cc_start: 0.7115 (pt0) cc_final: 0.6128 (pt0) REVERT: F 137 THR cc_start: 0.8220 (p) cc_final: 0.7739 (t) REVERT: F 140 LYS cc_start: 0.8498 (mtmt) cc_final: 0.7705 (mtmt) REVERT: F 143 ASP cc_start: 0.7837 (t0) cc_final: 0.7441 (t0) REVERT: F 144 LEU cc_start: 0.8451 (tp) cc_final: 0.8209 (tp) REVERT: F 150 LYS cc_start: 0.7754 (ttmt) cc_final: 0.7248 (ttmt) REVERT: F 166 VAL cc_start: 0.8186 (t) cc_final: 0.7949 (p) REVERT: F 170 GLU cc_start: 0.7849 (tp30) cc_final: 0.7116 (tp30) REVERT: F 202 MET cc_start: 0.7712 (mmt) cc_final: 0.7372 (mmp) REVERT: F 203 LYS cc_start: 0.8441 (mtpp) cc_final: 0.7862 (mtpp) REVERT: F 214 VAL cc_start: 0.8044 (m) cc_final: 0.7783 (p) REVERT: F 234 THR cc_start: 0.8724 (t) cc_final: 0.8420 (p) REVERT: F 240 ARG cc_start: 0.6794 (OUTLIER) cc_final: 0.6293 (ptt90) REVERT: F 246 ASP cc_start: 0.7739 (m-30) cc_final: 0.7239 (m-30) REVERT: F 248 LEU cc_start: 0.8118 (mt) cc_final: 0.7850 (mt) REVERT: F 254 ILE cc_start: 0.7876 (tp) cc_final: 0.7656 (tp) REVERT: F 271 MET cc_start: 0.7571 (mtp) cc_final: 0.7140 (mtp) REVERT: F 278 GLN cc_start: 0.7902 (pm20) cc_final: 0.7477 (pm20) REVERT: F 287 GLN cc_start: 0.7940 (mt0) cc_final: 0.7678 (mt0) REVERT: F 303 ILE cc_start: 0.7829 (mt) cc_final: 0.7331 (pt) REVERT: F 322 PHE cc_start: 0.7162 (m-80) cc_final: 0.6910 (t80) REVERT: F 334 LYS cc_start: 0.8299 (mttt) cc_final: 0.7639 (mttt) REVERT: F 358 ILE cc_start: 0.8336 (mm) cc_final: 0.8052 (tp) REVERT: F 365 GLN cc_start: 0.8283 (tp40) cc_final: 0.7725 (tp40) REVERT: F 378 LYS cc_start: 0.8681 (mtpt) cc_final: 0.8359 (ttpt) REVERT: F 379 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7793 (mt-10) REVERT: F 391 GLU cc_start: 0.7022 (tm-30) cc_final: 0.6699 (tm-30) REVERT: F 405 ARG cc_start: 0.8022 (mpt180) cc_final: 0.7225 (mmm-85) REVERT: F 412 GLN cc_start: 0.6880 (tt0) cc_final: 0.6071 (tt0) REVERT: F 420 PHE cc_start: 0.7353 (m-10) cc_final: 0.7082 (m-10) REVERT: F 439 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7341 (mt-10) REVERT: F 444 LYS cc_start: 0.8199 (tttt) cc_final: 0.7506 (tttt) REVERT: F 447 HIS cc_start: 0.7787 (p90) cc_final: 0.7230 (p90) REVERT: F 450 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7425 (pt0) REVERT: G 11 LYS cc_start: 0.8408 (tptt) cc_final: 0.8151 (tptt) REVERT: G 14 ILE cc_start: 0.8158 (mt) cc_final: 0.7469 (mt) REVERT: G 15 ASN cc_start: 0.8011 (m-40) cc_final: 0.7533 (m-40) REVERT: G 18 LYS cc_start: 0.7894 (mttm) cc_final: 0.7161 (mttm) REVERT: G 22 GLN cc_start: 0.7739 (OUTLIER) cc_final: 0.7371 (mp10) REVERT: G 25 LYS cc_start: 0.8180 (tptt) cc_final: 0.7359 (tptt) REVERT: G 27 MET cc_start: 0.7261 (mtp) cc_final: 0.7044 (mtp) REVERT: G 29 MET cc_start: 0.8042 (mmm) cc_final: 0.7720 (mmm) REVERT: G 41 ASN cc_start: 0.8335 (m-40) cc_final: 0.8018 (m110) REVERT: G 70 MET cc_start: 0.4615 (mmm) cc_final: 0.4260 (mmm) REVERT: G 88 ARG cc_start: 0.6633 (ptt180) cc_final: 0.6409 (ptt180) REVERT: G 146 GLN cc_start: 0.7836 (OUTLIER) cc_final: 0.7147 (pp30) REVERT: G 154 GLU cc_start: 0.6838 (OUTLIER) cc_final: 0.6279 (pp20) REVERT: G 187 THR cc_start: 0.7838 (OUTLIER) cc_final: 0.7441 (p) REVERT: G 188 GLU cc_start: 0.6083 (OUTLIER) cc_final: 0.5490 (tm-30) REVERT: G 227 LEU cc_start: 0.8204 (OUTLIER) cc_final: 0.7888 (mm) REVERT: G 256 GLU cc_start: 0.7628 (tp30) cc_final: 0.6900 (tp30) REVERT: G 259 ARG cc_start: 0.7687 (ptm-80) cc_final: 0.7325 (ptm-80) REVERT: G 266 ASN cc_start: 0.7630 (m110) cc_final: 0.7232 (m110) REVERT: G 267 ARG cc_start: 0.7665 (mtm-85) cc_final: 0.7415 (mtm-85) outliers start: 97 outliers final: 65 residues processed: 1229 average time/residue: 0.1926 time to fit residues: 350.2398 Evaluate side-chains 1292 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 1204 time to evaluate : 0.869 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 GLU Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 333 ASN Chi-restraints excluded: chain A residue 342 ILE Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain A residue 465 ASP Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 167 ILE Chi-restraints excluded: chain B residue 214 LYS Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 421 LYS Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 384 LEU Chi-restraints excluded: chain C residue 397 GLN Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 120 ARG Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 352 ARG Chi-restraints excluded: chain D residue 381 GLN Chi-restraints excluded: chain D residue 382 ASP Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 156 LEU Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 297 LYS Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 384 ILE Chi-restraints excluded: chain E residue 393 SER Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 92 LEU Chi-restraints excluded: chain F residue 109 ILE Chi-restraints excluded: chain F residue 120 ARG Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 284 GLU Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain F residue 450 GLU Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 175 optimal weight: 7.9990 chunk 176 optimal weight: 0.4980 chunk 126 optimal weight: 9.9990 chunk 43 optimal weight: 9.9990 chunk 171 optimal weight: 0.9980 chunk 254 optimal weight: 10.0000 chunk 162 optimal weight: 9.9990 chunk 184 optimal weight: 7.9990 chunk 137 optimal weight: 5.9990 chunk 155 optimal weight: 0.8980 chunk 114 optimal weight: 1.9990 overall best weight: 2.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 333 ASN ** A 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 469 GLN B 294 HIS ** B 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 425 HIS B 466 GLN ** B 474 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 333 ASN D 20 ASN E 259 GLN E 415 HIS ** F 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4047 r_free = 0.4047 target = 0.151053 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.127956 restraints weight = 45031.381| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3827 r_free = 0.3827 target = 0.132779 restraints weight = 24014.093| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.135980 restraints weight = 14937.980| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 45)----------------| | r_work = 0.3892 r_free = 0.3892 target = 0.138142 restraints weight = 10259.018| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.139591 restraints weight = 7624.061| |-----------------------------------------------------------------------------| r_work (final): 0.3889 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7033 moved from start: 0.5737 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 24579 Z= 0.164 Angle : 0.616 9.620 33325 Z= 0.331 Chirality : 0.045 0.213 3836 Planarity : 0.005 0.073 4348 Dihedral : 7.518 85.346 3572 Min Nonbonded Distance : 1.820 Molprobity Statistics. All-atom Clashscore : 10.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.80 % Favored : 96.20 % Rotamer: Outliers : 3.91 % Allowed : 30.38 % Favored : 65.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.26 (0.15), residues: 3104 helix: 1.17 (0.14), residues: 1260 sheet: 0.17 (0.23), residues: 497 loop : -0.73 (0.17), residues: 1347 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG C 476 TYR 0.027 0.002 TYR A 389 PHE 0.029 0.001 PHE E 255 HIS 0.016 0.001 HIS B 425 Details of bonding type rmsd covalent geometry : bond 0.00308 (24579) covalent geometry : angle 0.61627 (33325) hydrogen bonds : bond 0.04948 ( 1153) hydrogen bonds : angle 5.35758 ( 3315) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1290 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 1190 time to evaluate : 0.847 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 VAL cc_start: 0.8172 (OUTLIER) cc_final: 0.7819 (m) REVERT: A 48 MET cc_start: 0.7139 (mtm) cc_final: 0.6857 (mtm) REVERT: A 84 GLU cc_start: 0.7210 (tm-30) cc_final: 0.6796 (tm-30) REVERT: A 96 GLU cc_start: 0.7571 (mt-10) cc_final: 0.7117 (mt-10) REVERT: A 108 VAL cc_start: 0.7754 (p) cc_final: 0.7207 (m) REVERT: A 109 ASN cc_start: 0.7767 (t0) cc_final: 0.7414 (t0) REVERT: A 113 GLN cc_start: 0.7895 (mt0) cc_final: 0.7442 (mt0) REVERT: A 126 THR cc_start: 0.8277 (p) cc_final: 0.8008 (p) REVERT: A 134 PRO cc_start: 0.8028 (Cg_exo) cc_final: 0.7593 (Cg_endo) REVERT: A 140 ARG cc_start: 0.7745 (mtp-110) cc_final: 0.7237 (mtp-110) REVERT: A 173 THR cc_start: 0.8181 (m) cc_final: 0.7804 (p) REVERT: A 175 LYS cc_start: 0.8334 (mtmm) cc_final: 0.7951 (mtmm) REVERT: A 186 GLN cc_start: 0.7946 (mm-40) cc_final: 0.7536 (mm-40) REVERT: A 191 MET cc_start: 0.6748 (tpp) cc_final: 0.6440 (tpp) REVERT: A 202 GLU cc_start: 0.7787 (tp30) cc_final: 0.7169 (mp0) REVERT: A 207 THR cc_start: 0.8467 (m) cc_final: 0.8158 (p) REVERT: A 210 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7428 (mm-30) REVERT: A 214 LYS cc_start: 0.8417 (ttpt) cc_final: 0.8047 (ttpt) REVERT: A 245 MET cc_start: 0.7476 (mtt) cc_final: 0.7018 (mtt) REVERT: A 252 LYS cc_start: 0.7917 (mtpp) cc_final: 0.7547 (mtpp) REVERT: A 266 GLN cc_start: 0.8500 (tt0) cc_final: 0.7848 (tt0) REVERT: A 271 ARG cc_start: 0.8245 (ttp-110) cc_final: 0.8002 (ttp-110) REVERT: A 284 GLU cc_start: 0.7166 (OUTLIER) cc_final: 0.6789 (mp0) REVERT: A 299 GLU cc_start: 0.7757 (mt-10) cc_final: 0.7490 (mt-10) REVERT: A 333 ASN cc_start: 0.8404 (OUTLIER) cc_final: 0.7987 (t0) REVERT: A 343 PHE cc_start: 0.7335 (m-80) cc_final: 0.7063 (m-80) REVERT: A 345 GLN cc_start: 0.7441 (mt0) cc_final: 0.7212 (mt0) REVERT: A 375 MET cc_start: 0.7782 (tpp) cc_final: 0.7328 (tpp) REVERT: A 377 LYS cc_start: 0.8223 (tttp) cc_final: 0.7733 (tttp) REVERT: A 383 ARG cc_start: 0.7776 (ttm-80) cc_final: 0.7519 (ttm170) REVERT: A 385 ASP cc_start: 0.8189 (m-30) cc_final: 0.7868 (m-30) REVERT: A 391 GLU cc_start: 0.7463 (tp30) cc_final: 0.7028 (tp30) REVERT: A 418 GLU cc_start: 0.7953 (mm-30) cc_final: 0.7248 (mt-10) REVERT: A 420 LEU cc_start: 0.7864 (mt) cc_final: 0.7541 (mt) REVERT: A 455 ARG cc_start: 0.8127 (ttp80) cc_final: 0.7863 (ttp80) REVERT: A 461 TYR cc_start: 0.7915 (m-80) cc_final: 0.7238 (m-80) REVERT: A 469 GLN cc_start: 0.7699 (mm110) cc_final: 0.7119 (mp10) REVERT: A 473 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7321 (mm-30) REVERT: A 494 PHE cc_start: 0.8061 (t80) cc_final: 0.7642 (t80) REVERT: B 33 GLN cc_start: 0.7485 (mt0) cc_final: 0.6915 (mt0) REVERT: B 84 GLU cc_start: 0.6901 (tm-30) cc_final: 0.6566 (tm-30) REVERT: B 93 ARG cc_start: 0.6584 (ptt-90) cc_final: 0.5667 (ptt-90) REVERT: B 94 ILE cc_start: 0.8238 (mm) cc_final: 0.7389 (mm) REVERT: B 96 GLU cc_start: 0.6931 (mt-10) cc_final: 0.6568 (mt-10) REVERT: B 106 ARG cc_start: 0.7249 (mmm160) cc_final: 0.6678 (mmm160) REVERT: B 122 GLU cc_start: 0.7562 (tp30) cc_final: 0.7229 (tp30) REVERT: B 129 ILE cc_start: 0.7897 (OUTLIER) cc_final: 0.7253 (mt) REVERT: B 137 MET cc_start: 0.6846 (mmm) cc_final: 0.6543 (tmm) REVERT: B 139 ARG cc_start: 0.7190 (mtt-85) cc_final: 0.6809 (mtt-85) REVERT: B 144 GLU cc_start: 0.7690 (pt0) cc_final: 0.7273 (pt0) REVERT: B 164 ARG cc_start: 0.7448 (mtm180) cc_final: 0.6959 (mtm180) REVERT: B 175 LYS cc_start: 0.8083 (mtmm) cc_final: 0.7599 (mtmm) REVERT: B 189 GLN cc_start: 0.7897 (mp10) cc_final: 0.7411 (mp10) REVERT: B 202 GLU cc_start: 0.7619 (tp30) cc_final: 0.6960 (mp0) REVERT: B 214 LYS cc_start: 0.8559 (ttpt) cc_final: 0.8282 (tppt) REVERT: B 230 GLN cc_start: 0.7600 (mp10) cc_final: 0.6735 (mp10) REVERT: B 250 MET cc_start: 0.7320 (ttp) cc_final: 0.7069 (ttp) REVERT: B 252 LYS cc_start: 0.8490 (mtpp) cc_final: 0.8090 (mtmt) REVERT: B 266 GLN cc_start: 0.8047 (tt0) cc_final: 0.7820 (tt0) REVERT: B 300 ARG cc_start: 0.7561 (mtt180) cc_final: 0.7333 (mtt180) REVERT: B 333 ASN cc_start: 0.8261 (m-40) cc_final: 0.7910 (t0) REVERT: B 334 VAL cc_start: 0.8528 (t) cc_final: 0.8326 (p) REVERT: B 348 LEU cc_start: 0.7019 (OUTLIER) cc_final: 0.6722 (tp) REVERT: B 375 MET cc_start: 0.7175 (tpp) cc_final: 0.6485 (tpp) REVERT: B 377 LYS cc_start: 0.8653 (tttp) cc_final: 0.8391 (tttp) REVERT: B 407 GLN cc_start: 0.7943 (mt0) cc_final: 0.7432 (mt0) REVERT: B 409 LYS cc_start: 0.8675 (tptt) cc_final: 0.8067 (tptt) REVERT: B 420 LEU cc_start: 0.8594 (mt) cc_final: 0.8316 (mt) REVERT: B 421 LYS cc_start: 0.8392 (mttt) cc_final: 0.7979 (tttt) REVERT: B 425 HIS cc_start: 0.7518 (m90) cc_final: 0.7304 (m90) REVERT: B 435 LEU cc_start: 0.8478 (mt) cc_final: 0.8120 (mt) REVERT: B 456 PHE cc_start: 0.7692 (t80) cc_final: 0.7233 (t80) REVERT: B 463 PHE cc_start: 0.7830 (t80) cc_final: 0.7580 (t80) REVERT: B 469 GLN cc_start: 0.7431 (mp-120) cc_final: 0.7199 (mp10) REVERT: C 62 MET cc_start: 0.6091 (ttt) cc_final: 0.5826 (ttt) REVERT: C 69 ASN cc_start: 0.7690 (p0) cc_final: 0.7402 (p0) REVERT: C 83 LYS cc_start: 0.7205 (mttt) cc_final: 0.6839 (mmtt) REVERT: C 113 GLN cc_start: 0.7657 (mm-40) cc_final: 0.7426 (mm-40) REVERT: C 127 ARG cc_start: 0.7129 (mtp85) cc_final: 0.6720 (mtp85) REVERT: C 132 ARG cc_start: 0.7673 (mtt-85) cc_final: 0.7297 (mtt-85) REVERT: C 139 ARG cc_start: 0.6847 (mtt90) cc_final: 0.5845 (mpt90) REVERT: C 144 GLU cc_start: 0.7408 (pt0) cc_final: 0.7009 (pt0) REVERT: C 186 GLN cc_start: 0.7833 (mm110) cc_final: 0.7552 (mm110) REVERT: C 196 VAL cc_start: 0.7254 (t) cc_final: 0.6951 (m) REVERT: C 200 GLN cc_start: 0.7007 (mm-40) cc_final: 0.6250 (mm-40) REVERT: C 202 GLU cc_start: 0.8032 (tp30) cc_final: 0.7522 (tp30) REVERT: C 210 GLU cc_start: 0.7976 (mm-30) cc_final: 0.7257 (mm-30) REVERT: C 213 ARG cc_start: 0.8162 (ttm110) cc_final: 0.7818 (ttm110) REVERT: C 240 TYR cc_start: 0.7806 (m-80) cc_final: 0.7066 (m-80) REVERT: C 247 GLU cc_start: 0.8073 (pt0) cc_final: 0.6995 (pt0) REVERT: C 250 MET cc_start: 0.7195 (ttp) cc_final: 0.6689 (ttp) REVERT: C 252 LYS cc_start: 0.8309 (mtpp) cc_final: 0.7544 (mtpp) REVERT: C 258 VAL cc_start: 0.7468 (t) cc_final: 0.7026 (p) REVERT: C 263 LEU cc_start: 0.7850 (mt) cc_final: 0.7422 (mt) REVERT: C 266 GLN cc_start: 0.8388 (tt0) cc_final: 0.7952 (tt0) REVERT: C 276 LEU cc_start: 0.8384 (mt) cc_final: 0.8100 (mt) REVERT: C 277 LEU cc_start: 0.8591 (mt) cc_final: 0.8299 (mt) REVERT: C 279 ARG cc_start: 0.8050 (mtt90) cc_final: 0.7804 (mtt90) REVERT: C 284 GLU cc_start: 0.7309 (mm-30) cc_final: 0.6878 (mm-30) REVERT: C 296 ARG cc_start: 0.7808 (mtm110) cc_final: 0.6908 (mtm110) REVERT: C 320 GLU cc_start: 0.7153 (tt0) cc_final: 0.6467 (tm-30) REVERT: C 327 SER cc_start: 0.8290 (m) cc_final: 0.8038 (p) REVERT: C 354 ARG cc_start: 0.6774 (mtt90) cc_final: 0.6287 (mtt90) REVERT: C 361 LEU cc_start: 0.8464 (mp) cc_final: 0.8003 (mp) REVERT: C 377 LYS cc_start: 0.8450 (tttp) cc_final: 0.8077 (tttp) REVERT: C 407 GLN cc_start: 0.8693 (mt0) cc_final: 0.8324 (mp10) REVERT: C 409 LYS cc_start: 0.8117 (tptt) cc_final: 0.7237 (tptt) REVERT: C 417 VAL cc_start: 0.7996 (OUTLIER) cc_final: 0.7326 (p) REVERT: C 418 GLU cc_start: 0.7879 (mm-30) cc_final: 0.6693 (mm-30) REVERT: C 421 LYS cc_start: 0.7793 (mttp) cc_final: 0.7042 (mttp) REVERT: C 454 ARG cc_start: 0.7944 (ttt90) cc_final: 0.7634 (tpt90) REVERT: C 455 ARG cc_start: 0.8500 (ttp80) cc_final: 0.7737 (ttp80) REVERT: C 463 PHE cc_start: 0.8001 (t80) cc_final: 0.7655 (t80) REVERT: C 480 ASP cc_start: 0.7293 (t0) cc_final: 0.7013 (t0) REVERT: C 489 LYS cc_start: 0.8505 (tttt) cc_final: 0.8096 (tttt) REVERT: C 494 PHE cc_start: 0.8749 (t80) cc_final: 0.8407 (t80) REVERT: C 496 LYS cc_start: 0.8896 (mttt) cc_final: 0.8556 (mttt) REVERT: C 498 PHE cc_start: 0.7561 (t80) cc_final: 0.6638 (t80) REVERT: D 8 GLN cc_start: 0.7440 (mt0) cc_final: 0.6916 (mt0) REVERT: D 17 LYS cc_start: 0.7699 (tttt) cc_final: 0.7208 (tttt) REVERT: D 72 ARG cc_start: 0.7705 (mtm180) cc_final: 0.7322 (mtm-85) REVERT: D 75 GLU cc_start: 0.7129 (tt0) cc_final: 0.6823 (tt0) REVERT: D 85 VAL cc_start: 0.8436 (OUTLIER) cc_final: 0.8123 (p) REVERT: D 89 GLU cc_start: 0.7771 (mm-30) cc_final: 0.7219 (mm-30) REVERT: D 101 GLU cc_start: 0.7409 (mm-30) cc_final: 0.7151 (mm-30) REVERT: D 120 ARG cc_start: 0.7742 (OUTLIER) cc_final: 0.7056 (ptt180) REVERT: D 143 ASP cc_start: 0.7217 (m-30) cc_final: 0.6863 (t0) REVERT: D 150 LYS cc_start: 0.8267 (ttpt) cc_final: 0.7740 (ttpt) REVERT: D 185 PHE cc_start: 0.7091 (t80) cc_final: 0.6465 (t80) REVERT: D 199 TYR cc_start: 0.8110 (t80) cc_final: 0.7844 (t80) REVERT: D 202 MET cc_start: 0.7970 (mmt) cc_final: 0.7527 (mmt) REVERT: D 203 LYS cc_start: 0.8177 (mmmm) cc_final: 0.7378 (mmmm) REVERT: D 210 LYS cc_start: 0.7962 (mtmm) cc_final: 0.7724 (mtmm) REVERT: D 217 GLN cc_start: 0.6562 (mm-40) cc_final: 0.6138 (mm-40) REVERT: D 226 MET cc_start: 0.7179 (ttp) cc_final: 0.6836 (ttp) REVERT: D 242 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7186 (mm-30) REVERT: D 243 GLN cc_start: 0.7876 (mm-40) cc_final: 0.7177 (mm-40) REVERT: D 248 LEU cc_start: 0.7571 (mp) cc_final: 0.7356 (mp) REVERT: D 263 GLU cc_start: 0.7696 (mt-10) cc_final: 0.7383 (mt-10) REVERT: D 270 ARG cc_start: 0.7053 (mtt180) cc_final: 0.6801 (mtt180) REVERT: D 277 TYR cc_start: 0.7447 (m-80) cc_final: 0.6863 (m-80) REVERT: D 278 GLN cc_start: 0.7827 (pm20) cc_final: 0.7352 (pm20) REVERT: D 284 GLU cc_start: 0.7713 (mt-10) cc_final: 0.6896 (mt-10) REVERT: D 315 ASP cc_start: 0.7087 (t70) cc_final: 0.6861 (t0) REVERT: D 326 ASP cc_start: 0.6368 (m-30) cc_final: 0.5994 (m-30) REVERT: D 333 ARG cc_start: 0.7889 (OUTLIER) cc_final: 0.6954 (ttm110) REVERT: D 337 GLU cc_start: 0.8141 (mt-10) cc_final: 0.7779 (mt-10) REVERT: D 341 TYR cc_start: 0.6713 (m-80) cc_final: 0.6284 (m-80) REVERT: D 357 GLU cc_start: 0.7752 (pt0) cc_final: 0.7493 (pt0) REVERT: D 361 GLU cc_start: 0.7468 (mm-30) cc_final: 0.6986 (mm-30) REVERT: D 369 LYS cc_start: 0.8709 (mtmt) cc_final: 0.8449 (mmmt) REVERT: D 371 GLN cc_start: 0.7985 (mt0) cc_final: 0.7539 (mt0) REVERT: D 375 GLN cc_start: 0.8045 (tp40) cc_final: 0.7714 (tp40) REVERT: D 378 LYS cc_start: 0.8486 (tttt) cc_final: 0.8232 (tptt) REVERT: D 380 LEU cc_start: 0.8004 (mt) cc_final: 0.7738 (mt) REVERT: D 386 ILE cc_start: 0.7857 (mt) cc_final: 0.7526 (mt) REVERT: D 390 ASP cc_start: 0.7230 (p0) cc_final: 0.6644 (p0) REVERT: D 391 GLU cc_start: 0.7461 (mm-30) cc_final: 0.7097 (mm-30) REVERT: D 397 LYS cc_start: 0.8183 (tttt) cc_final: 0.7945 (ttpt) REVERT: D 400 VAL cc_start: 0.8783 (t) cc_final: 0.8545 (m) REVERT: D 419 GLN cc_start: 0.8502 (pp30) cc_final: 0.7575 (pp30) REVERT: D 431 LYS cc_start: 0.8625 (mtpt) cc_final: 0.8381 (mtpt) REVERT: D 439 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7557 (mm-30) REVERT: D 446 ASP cc_start: 0.7203 (m-30) cc_final: 0.6933 (m-30) REVERT: D 450 GLU cc_start: 0.7718 (pt0) cc_final: 0.7227 (pt0) REVERT: D 465 LYS cc_start: 0.8595 (tttt) cc_final: 0.8201 (tttt) REVERT: E 17 LYS cc_start: 0.7337 (tppt) cc_final: 0.6683 (tppt) REVERT: E 32 ILE cc_start: 0.7534 (mt) cc_final: 0.7120 (mt) REVERT: E 48 LEU cc_start: 0.7805 (mt) cc_final: 0.7557 (mt) REVERT: E 74 MET cc_start: 0.7004 (ttm) cc_final: 0.6662 (ttm) REVERT: E 89 GLU cc_start: 0.6985 (mm-30) cc_final: 0.6576 (mm-30) REVERT: E 110 PRO cc_start: 0.8082 (Cg_exo) cc_final: 0.7879 (Cg_endo) REVERT: E 124 LYS cc_start: 0.7421 (mttt) cc_final: 0.7173 (mttt) REVERT: E 131 GLU cc_start: 0.7025 (tt0) cc_final: 0.6590 (tm-30) REVERT: E 164 LYS cc_start: 0.8302 (mtpt) cc_final: 0.8057 (mtpt) REVERT: E 169 GLN cc_start: 0.8392 (mt0) cc_final: 0.8001 (mt0) REVERT: E 175 ILE cc_start: 0.8336 (mm) cc_final: 0.8126 (mm) REVERT: E 185 PHE cc_start: 0.7315 (t80) cc_final: 0.6987 (t80) REVERT: E 193 ARG cc_start: 0.7656 (ttp80) cc_final: 0.7121 (tmm-80) REVERT: E 202 MET cc_start: 0.7515 (mmt) cc_final: 0.6851 (mmt) REVERT: E 203 LYS cc_start: 0.8308 (tppt) cc_final: 0.7675 (tppt) REVERT: E 210 LYS cc_start: 0.8080 (mttt) cc_final: 0.7644 (mptt) REVERT: E 220 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7013 (mm-30) REVERT: E 234 THR cc_start: 0.8665 (t) cc_final: 0.8127 (p) REVERT: E 237 GLU cc_start: 0.7933 (mt-10) cc_final: 0.6715 (mt-10) REVERT: E 243 GLN cc_start: 0.7770 (mm110) cc_final: 0.7431 (mp10) REVERT: E 248 LEU cc_start: 0.6782 (OUTLIER) cc_final: 0.6499 (tt) REVERT: E 259 GLN cc_start: 0.8093 (OUTLIER) cc_final: 0.7738 (mt0) REVERT: E 262 SER cc_start: 0.7522 (t) cc_final: 0.7243 (p) REVERT: E 264 VAL cc_start: 0.8530 (t) cc_final: 0.8129 (p) REVERT: E 268 LEU cc_start: 0.8908 (mm) cc_final: 0.8563 (mm) REVERT: E 271 MET cc_start: 0.7493 (mtp) cc_final: 0.7247 (mtp) REVERT: E 277 TYR cc_start: 0.7769 (m-10) cc_final: 0.7176 (m-80) REVERT: E 284 GLU cc_start: 0.7534 (mt-10) cc_final: 0.6900 (mp0) REVERT: E 289 GLN cc_start: 0.7974 (mm-40) cc_final: 0.7504 (mm-40) REVERT: E 291 ARG cc_start: 0.7676 (mtp180) cc_final: 0.7167 (mtp180) REVERT: E 325 LEU cc_start: 0.7986 (mp) cc_final: 0.7688 (tp) REVERT: E 333 ARG cc_start: 0.7613 (ttm-80) cc_final: 0.7151 (ttm-80) REVERT: E 369 LYS cc_start: 0.8438 (mtmt) cc_final: 0.7851 (mtmt) REVERT: E 372 GLN cc_start: 0.8056 (mt0) cc_final: 0.7707 (mt0) REVERT: E 375 GLN cc_start: 0.7865 (tp40) cc_final: 0.7429 (tp40) REVERT: E 376 ARG cc_start: 0.7931 (tpt170) cc_final: 0.7359 (tpt170) REVERT: E 379 GLU cc_start: 0.7913 (mt-10) cc_final: 0.7562 (mt-10) REVERT: E 389 MET cc_start: 0.7738 (mmm) cc_final: 0.7397 (mmm) REVERT: E 397 LYS cc_start: 0.8518 (mtpt) cc_final: 0.7991 (mtpt) REVERT: E 435 ARG cc_start: 0.8140 (ttp80) cc_final: 0.7561 (ttp80) REVERT: E 437 PHE cc_start: 0.7943 (m-80) cc_final: 0.7346 (m-80) REVERT: E 445 TYR cc_start: 0.6689 (m-80) cc_final: 0.6359 (m-80) REVERT: E 454 ARG cc_start: 0.7631 (ttm-80) cc_final: 0.7162 (ttm-80) REVERT: E 460 GLU cc_start: 0.7850 (mp0) cc_final: 0.7324 (mp0) REVERT: F 15 ASP cc_start: 0.6578 (m-30) cc_final: 0.6323 (m-30) REVERT: F 23 LEU cc_start: 0.8500 (mp) cc_final: 0.8277 (mp) REVERT: F 34 HIS cc_start: 0.6181 (t-90) cc_final: 0.5796 (t-90) REVERT: F 38 ASN cc_start: 0.7892 (t0) cc_final: 0.7225 (t0) REVERT: F 39 GLU cc_start: 0.7140 (mp0) cc_final: 0.6699 (mp0) REVERT: F 92 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.8081 (mt) REVERT: F 101 GLU cc_start: 0.7774 (mt-10) cc_final: 0.7395 (mt-10) REVERT: F 110 PRO cc_start: 0.8478 (Cg_exo) cc_final: 0.8224 (Cg_endo) REVERT: F 133 GLU cc_start: 0.7153 (pt0) cc_final: 0.6156 (pt0) REVERT: F 137 THR cc_start: 0.8217 (p) cc_final: 0.7768 (t) REVERT: F 140 LYS cc_start: 0.8470 (mtmt) cc_final: 0.7689 (mtmt) REVERT: F 143 ASP cc_start: 0.7826 (t0) cc_final: 0.7415 (t0) REVERT: F 144 LEU cc_start: 0.8448 (tp) cc_final: 0.8202 (tp) REVERT: F 150 LYS cc_start: 0.7767 (ttmt) cc_final: 0.7243 (ttmt) REVERT: F 166 VAL cc_start: 0.8183 (t) cc_final: 0.7940 (p) REVERT: F 170 GLU cc_start: 0.7860 (tp30) cc_final: 0.7115 (tp30) REVERT: F 203 LYS cc_start: 0.8452 (mtpp) cc_final: 0.7859 (mtpp) REVERT: F 214 VAL cc_start: 0.8024 (m) cc_final: 0.7764 (p) REVERT: F 234 THR cc_start: 0.8708 (t) cc_final: 0.8430 (p) REVERT: F 240 ARG cc_start: 0.6770 (OUTLIER) cc_final: 0.6368 (ptt90) REVERT: F 241 ASP cc_start: 0.7126 (m-30) cc_final: 0.6585 (m-30) REVERT: F 246 ASP cc_start: 0.7751 (m-30) cc_final: 0.7261 (m-30) REVERT: F 248 LEU cc_start: 0.8131 (mt) cc_final: 0.7869 (mt) REVERT: F 254 ILE cc_start: 0.7869 (tp) cc_final: 0.7651 (tp) REVERT: F 271 MET cc_start: 0.7571 (mtp) cc_final: 0.7150 (mtp) REVERT: F 278 GLN cc_start: 0.7910 (pm20) cc_final: 0.7504 (pm20) REVERT: F 287 GLN cc_start: 0.7914 (mt0) cc_final: 0.7703 (mt0) REVERT: F 303 ILE cc_start: 0.7834 (mt) cc_final: 0.7352 (pt) REVERT: F 322 PHE cc_start: 0.7168 (m-80) cc_final: 0.6912 (t80) REVERT: F 334 LYS cc_start: 0.8290 (mttt) cc_final: 0.7628 (mttt) REVERT: F 358 ILE cc_start: 0.8344 (mm) cc_final: 0.8136 (tp) REVERT: F 365 GLN cc_start: 0.8270 (tp40) cc_final: 0.7678 (tp40) REVERT: F 378 LYS cc_start: 0.8656 (OUTLIER) cc_final: 0.8335 (ttpt) REVERT: F 379 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7805 (mt-10) REVERT: F 391 GLU cc_start: 0.7118 (tm-30) cc_final: 0.6810 (tm-30) REVERT: F 405 ARG cc_start: 0.8031 (mpt180) cc_final: 0.7316 (mmt90) REVERT: F 412 GLN cc_start: 0.6866 (tt0) cc_final: 0.6050 (tt0) REVERT: F 420 PHE cc_start: 0.7381 (m-10) cc_final: 0.7108 (m-10) REVERT: F 439 GLU cc_start: 0.8017 (mt-10) cc_final: 0.7397 (mt-10) REVERT: F 444 LYS cc_start: 0.8243 (tttt) cc_final: 0.7606 (tttt) REVERT: F 447 HIS cc_start: 0.7794 (p90) cc_final: 0.7218 (p90) REVERT: F 450 GLU cc_start: 0.7989 (pt0) cc_final: 0.7570 (pt0) REVERT: G 11 LYS cc_start: 0.8378 (tptt) cc_final: 0.8139 (tptt) REVERT: G 14 ILE cc_start: 0.8132 (mt) cc_final: 0.7416 (mt) REVERT: G 15 ASN cc_start: 0.7974 (m-40) cc_final: 0.7496 (m-40) REVERT: G 18 LYS cc_start: 0.7879 (mttm) cc_final: 0.7171 (mttm) REVERT: G 22 GLN cc_start: 0.7742 (OUTLIER) cc_final: 0.7367 (mp10) REVERT: G 25 LYS cc_start: 0.8181 (tptt) cc_final: 0.7372 (tptt) REVERT: G 27 MET cc_start: 0.7274 (mtp) cc_final: 0.6961 (mtp) REVERT: G 29 MET cc_start: 0.8070 (mmm) cc_final: 0.7737 (mmm) REVERT: G 41 ASN cc_start: 0.8334 (m-40) cc_final: 0.8027 (m110) REVERT: G 70 MET cc_start: 0.4720 (mmm) cc_final: 0.4362 (mmm) REVERT: G 146 GLN cc_start: 0.7837 (OUTLIER) cc_final: 0.7132 (pp30) REVERT: G 154 GLU cc_start: 0.6827 (OUTLIER) cc_final: 0.6314 (pp20) REVERT: G 187 THR cc_start: 0.7799 (OUTLIER) cc_final: 0.7408 (p) REVERT: G 188 GLU cc_start: 0.6088 (OUTLIER) cc_final: 0.5476 (tm-30) REVERT: G 227 LEU cc_start: 0.8213 (OUTLIER) cc_final: 0.7877 (mm) REVERT: G 256 GLU cc_start: 0.7637 (tp30) cc_final: 0.6954 (tp30) REVERT: G 259 ARG cc_start: 0.7674 (ptm-80) cc_final: 0.7345 (ptm-80) REVERT: G 266 ASN cc_start: 0.7636 (m110) cc_final: 0.7252 (m110) REVERT: G 267 ARG cc_start: 0.7647 (mtm-85) cc_final: 0.7387 (mtm-85) outliers start: 100 outliers final: 68 residues processed: 1222 average time/residue: 0.1955 time to fit residues: 353.5895 Evaluate side-chains 1275 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 1187 time to evaluate : 0.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 GLU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 333 ASN Chi-restraints excluded: chain A residue 335 ILE Chi-restraints excluded: chain A residue 342 ILE Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain A residue 465 ASP Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 129 ILE Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 167 ILE Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 257 LEU Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 348 LEU Chi-restraints excluded: chain B residue 466 GLN Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 48 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 365 ARG Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 384 LEU Chi-restraints excluded: chain C residue 397 GLN Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 120 ARG Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 381 GLN Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 259 GLN Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 393 SER Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 92 LEU Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 235 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 400 VAL Chi-restraints excluded: chain F residue 418 GLU Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 289 optimal weight: 20.0000 chunk 41 optimal weight: 1.9990 chunk 200 optimal weight: 4.9990 chunk 179 optimal weight: 3.9990 chunk 104 optimal weight: 0.9990 chunk 78 optimal weight: 10.0000 chunk 248 optimal weight: 20.0000 chunk 186 optimal weight: 0.6980 chunk 223 optimal weight: 0.2980 chunk 309 optimal weight: 5.9990 chunk 189 optimal weight: 6.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 425 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 294 HIS ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 466 GLN ** B 474 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 322 GLN C 333 ASN D 20 ASN E 415 HIS ** F 119 HIS ** 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 = 0.4057 r_free = 0.4057 target = 0.151671 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.128613 restraints weight = 45151.598| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3836 r_free = 0.3836 target = 0.133438 restraints weight = 24106.396| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3875 r_free = 0.3875 target = 0.136634 restraints weight = 15017.535| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.138750 restraints weight = 10331.140| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 40)----------------| | r_work = 0.3919 r_free = 0.3919 target = 0.140259 restraints weight = 7732.975| |-----------------------------------------------------------------------------| r_work (final): 0.3898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7014 moved from start: 0.5811 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 24579 Z= 0.143 Angle : 0.616 9.630 33325 Z= 0.327 Chirality : 0.045 0.250 3836 Planarity : 0.005 0.068 4348 Dihedral : 7.432 86.383 3572 Min Nonbonded Distance : 1.848 Molprobity Statistics. All-atom Clashscore : 10.52 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.45 % Favored : 96.52 % Rotamer: Outliers : 3.52 % Allowed : 31.20 % Favored : 65.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % 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: 0.32 (0.15), residues: 3104 helix: 1.23 (0.14), residues: 1263 sheet: 0.21 (0.23), residues: 497 loop : -0.73 (0.17), residues: 1344 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG C 476 TYR 0.026 0.001 TYR A 389 PHE 0.033 0.001 PHE E 255 HIS 0.010 0.001 HIS A 425 Details of bonding type rmsd covalent geometry : bond 0.00285 (24579) covalent geometry : angle 0.61571 (33325) hydrogen bonds : bond 0.04759 ( 1153) hydrogen bonds : angle 5.28076 ( 3315) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6208 Ramachandran restraints generated. 3104 Oldfield, 0 Emsley, 3104 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1273 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 1183 time to evaluate : 0.831 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 47 VAL cc_start: 0.8178 (OUTLIER) cc_final: 0.7826 (m) REVERT: A 48 MET cc_start: 0.7135 (mtm) cc_final: 0.6855 (mtm) REVERT: A 84 GLU cc_start: 0.7166 (tm-30) cc_final: 0.6757 (tm-30) REVERT: A 96 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7105 (mt-10) REVERT: A 108 VAL cc_start: 0.7724 (p) cc_final: 0.7170 (m) REVERT: A 109 ASN cc_start: 0.7697 (t0) cc_final: 0.7357 (t0) REVERT: A 111 LEU cc_start: 0.8520 (OUTLIER) cc_final: 0.8175 (mt) REVERT: A 113 GLN cc_start: 0.7852 (mt0) cc_final: 0.7404 (mt0) REVERT: A 126 THR cc_start: 0.8251 (p) cc_final: 0.7997 (p) REVERT: A 134 PRO cc_start: 0.8057 (Cg_exo) cc_final: 0.7459 (Cg_endo) REVERT: A 139 ARG cc_start: 0.7718 (mtt-85) cc_final: 0.7485 (mtt-85) REVERT: A 140 ARG cc_start: 0.7745 (mtp-110) cc_final: 0.7240 (mtp-110) REVERT: A 173 THR cc_start: 0.8171 (m) cc_final: 0.7819 (p) REVERT: A 175 LYS cc_start: 0.8324 (mtmm) cc_final: 0.8027 (mtmm) REVERT: A 186 GLN cc_start: 0.7904 (mm-40) cc_final: 0.7499 (mm-40) REVERT: A 191 MET cc_start: 0.6732 (tpp) cc_final: 0.6420 (tpp) REVERT: A 202 GLU cc_start: 0.7766 (tp30) cc_final: 0.7183 (mp0) REVERT: A 207 THR cc_start: 0.8453 (m) cc_final: 0.8144 (p) REVERT: A 210 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7404 (mm-30) REVERT: A 214 LYS cc_start: 0.8401 (ttpt) cc_final: 0.8032 (ttpt) REVERT: A 245 MET cc_start: 0.7434 (mtt) cc_final: 0.6980 (mtt) REVERT: A 252 LYS cc_start: 0.7919 (mtpp) cc_final: 0.7579 (mtpp) REVERT: A 266 GLN cc_start: 0.8466 (tt0) cc_final: 0.8155 (tm-30) REVERT: A 271 ARG cc_start: 0.8241 (ttp-110) cc_final: 0.8002 (ttp-110) REVERT: A 284 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6760 (mp0) REVERT: A 299 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7466 (mt-10) REVERT: A 333 ASN cc_start: 0.8272 (m-40) cc_final: 0.7827 (t0) REVERT: A 343 PHE cc_start: 0.7324 (m-80) cc_final: 0.7064 (m-80) REVERT: A 345 GLN cc_start: 0.7439 (mt0) cc_final: 0.7218 (mt0) REVERT: A 375 MET cc_start: 0.7745 (tpp) cc_final: 0.6988 (tpp) REVERT: A 377 LYS cc_start: 0.8213 (tttp) cc_final: 0.7733 (tttp) REVERT: A 383 ARG cc_start: 0.7753 (ttm-80) cc_final: 0.7505 (ttm170) REVERT: A 385 ASP cc_start: 0.8141 (m-30) cc_final: 0.7822 (m-30) REVERT: A 391 GLU cc_start: 0.7423 (tp30) cc_final: 0.6983 (tp30) REVERT: A 418 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7242 (mt-10) REVERT: A 420 LEU cc_start: 0.7855 (mt) cc_final: 0.7536 (mt) REVERT: A 424 LEU cc_start: 0.7949 (tp) cc_final: 0.7584 (tp) REVERT: A 455 ARG cc_start: 0.8120 (ttp80) cc_final: 0.7850 (ttp80) REVERT: A 461 TYR cc_start: 0.7914 (m-80) cc_final: 0.7236 (m-80) REVERT: A 473 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7297 (mm-30) REVERT: A 481 LEU cc_start: 0.8386 (tp) cc_final: 0.8141 (tp) REVERT: A 494 PHE cc_start: 0.8047 (t80) cc_final: 0.7626 (t80) REVERT: B 33 GLN cc_start: 0.7482 (mt0) cc_final: 0.6928 (mt0) REVERT: B 84 GLU cc_start: 0.6882 (tm-30) cc_final: 0.6542 (tm-30) REVERT: B 93 ARG cc_start: 0.6574 (ptt-90) cc_final: 0.5623 (ptt-90) REVERT: B 94 ILE cc_start: 0.8234 (mm) cc_final: 0.7379 (mm) REVERT: B 96 GLU cc_start: 0.6907 (mt-10) cc_final: 0.6608 (mt-10) REVERT: B 122 GLU cc_start: 0.7560 (tp30) cc_final: 0.7242 (tp30) REVERT: B 137 MET cc_start: 0.6830 (mmm) cc_final: 0.6515 (tmm) REVERT: B 139 ARG cc_start: 0.7161 (mtt-85) cc_final: 0.6773 (mtt-85) REVERT: B 144 GLU cc_start: 0.7672 (pt0) cc_final: 0.7278 (pt0) REVERT: B 164 ARG cc_start: 0.7434 (mtm180) cc_final: 0.6930 (mtm180) REVERT: B 175 LYS cc_start: 0.8045 (mtmm) cc_final: 0.7541 (mtmm) REVERT: B 189 GLN cc_start: 0.7900 (mp10) cc_final: 0.7598 (mp10) REVERT: B 202 GLU cc_start: 0.7589 (tp30) cc_final: 0.6924 (mp0) REVERT: B 214 LYS cc_start: 0.8558 (ttpt) cc_final: 0.8273 (tppt) REVERT: B 230 GLN cc_start: 0.7593 (mp10) cc_final: 0.6732 (mp10) REVERT: B 250 MET cc_start: 0.7295 (ttp) cc_final: 0.7041 (ttp) REVERT: B 252 LYS cc_start: 0.8486 (mtpp) cc_final: 0.8101 (mtmt) REVERT: B 266 GLN cc_start: 0.8036 (tt0) cc_final: 0.7791 (tt0) REVERT: B 300 ARG cc_start: 0.7537 (mtt180) cc_final: 0.7307 (mtt180) REVERT: B 333 ASN cc_start: 0.8241 (m-40) cc_final: 0.7894 (t0) REVERT: B 348 LEU cc_start: 0.7014 (OUTLIER) cc_final: 0.6717 (tp) REVERT: B 375 MET cc_start: 0.7162 (tpp) cc_final: 0.6471 (tpp) REVERT: B 377 LYS cc_start: 0.8656 (tttp) cc_final: 0.8278 (tttp) REVERT: B 409 LYS cc_start: 0.8648 (tptt) cc_final: 0.8036 (tptt) REVERT: B 420 LEU cc_start: 0.8568 (mt) cc_final: 0.8302 (mt) REVERT: B 421 LYS cc_start: 0.8405 (mttt) cc_final: 0.7996 (tttt) REVERT: B 425 HIS cc_start: 0.7543 (m90) cc_final: 0.7327 (m90) REVERT: B 435 LEU cc_start: 0.8436 (mt) cc_final: 0.8070 (mt) REVERT: B 456 PHE cc_start: 0.7676 (t80) cc_final: 0.7204 (t80) REVERT: B 463 PHE cc_start: 0.7859 (t80) cc_final: 0.7511 (t80) REVERT: B 469 GLN cc_start: 0.7468 (mp-120) cc_final: 0.7251 (mp10) REVERT: C 62 MET cc_start: 0.6114 (ttt) cc_final: 0.5843 (ttt) REVERT: C 83 LYS cc_start: 0.7198 (mttt) cc_final: 0.6851 (mmtt) REVERT: C 113 GLN cc_start: 0.7615 (mm-40) cc_final: 0.7385 (mm-40) REVERT: C 127 ARG cc_start: 0.7073 (mtp85) cc_final: 0.6680 (mtp85) REVERT: C 132 ARG cc_start: 0.7647 (mtt-85) cc_final: 0.7275 (mtt-85) REVERT: C 144 GLU cc_start: 0.7394 (pt0) cc_final: 0.6988 (pt0) REVERT: C 164 ARG cc_start: 0.7535 (mtm180) cc_final: 0.6895 (ptp90) REVERT: C 186 GLN cc_start: 0.7822 (mm110) cc_final: 0.7552 (mm110) REVERT: C 196 VAL cc_start: 0.7246 (t) cc_final: 0.6914 (m) REVERT: C 200 GLN cc_start: 0.6990 (mm-40) cc_final: 0.6220 (mm-40) REVERT: C 202 GLU cc_start: 0.8017 (tp30) cc_final: 0.7500 (tp30) REVERT: C 210 GLU cc_start: 0.7961 (mm-30) cc_final: 0.7242 (mm-30) REVERT: C 213 ARG cc_start: 0.8131 (ttm110) cc_final: 0.7799 (ttm110) REVERT: C 240 TYR cc_start: 0.7790 (m-80) cc_final: 0.7047 (m-80) REVERT: C 247 GLU cc_start: 0.8019 (pt0) cc_final: 0.6938 (pt0) REVERT: C 250 MET cc_start: 0.7140 (ttp) cc_final: 0.6652 (ttp) REVERT: C 252 LYS cc_start: 0.8288 (mtpp) cc_final: 0.7481 (mtpp) REVERT: C 258 VAL cc_start: 0.7470 (t) cc_final: 0.7055 (p) REVERT: C 263 LEU cc_start: 0.7801 (mt) cc_final: 0.7373 (mt) REVERT: C 266 GLN cc_start: 0.8347 (tt0) cc_final: 0.7901 (tt0) REVERT: C 276 LEU cc_start: 0.8358 (mt) cc_final: 0.8081 (mt) REVERT: C 277 LEU cc_start: 0.8580 (mt) cc_final: 0.8285 (mt) REVERT: C 279 ARG cc_start: 0.8039 (mtt90) cc_final: 0.7795 (mtt90) REVERT: C 284 GLU cc_start: 0.7285 (mm-30) cc_final: 0.6859 (mm-30) REVERT: C 296 ARG cc_start: 0.7797 (mtm110) cc_final: 0.6896 (mtm110) REVERT: C 320 GLU cc_start: 0.7274 (tt0) cc_final: 0.6473 (tm-30) REVERT: C 327 SER cc_start: 0.8275 (m) cc_final: 0.8002 (p) REVERT: C 354 ARG cc_start: 0.6782 (mtt90) cc_final: 0.6277 (mtt90) REVERT: C 361 LEU cc_start: 0.8434 (mp) cc_final: 0.7984 (mp) REVERT: C 377 LYS cc_start: 0.8425 (tttp) cc_final: 0.7945 (tttp) REVERT: C 407 GLN cc_start: 0.8703 (mt0) cc_final: 0.8347 (mp10) REVERT: C 409 LYS cc_start: 0.8101 (tptt) cc_final: 0.7220 (tptt) REVERT: C 417 VAL cc_start: 0.7958 (OUTLIER) cc_final: 0.7259 (p) REVERT: C 418 GLU cc_start: 0.7833 (mm-30) cc_final: 0.6657 (mm-30) REVERT: C 421 LYS cc_start: 0.7791 (mttp) cc_final: 0.7094 (mttp) REVERT: C 451 GLU cc_start: 0.8057 (mp0) cc_final: 0.7850 (mp0) REVERT: C 454 ARG cc_start: 0.7917 (ttt90) cc_final: 0.7626 (tpt90) REVERT: C 455 ARG cc_start: 0.8479 (ttp80) cc_final: 0.7742 (ttp80) REVERT: C 463 PHE cc_start: 0.7976 (t80) cc_final: 0.7628 (t80) REVERT: C 480 ASP cc_start: 0.7302 (t0) cc_final: 0.7026 (t0) REVERT: C 489 LYS cc_start: 0.8501 (tttt) cc_final: 0.8091 (tttt) REVERT: C 494 PHE cc_start: 0.8728 (t80) cc_final: 0.8370 (t80) REVERT: C 496 LYS cc_start: 0.8891 (mttt) cc_final: 0.8539 (mttt) REVERT: C 498 PHE cc_start: 0.7519 (t80) cc_final: 0.6610 (t80) REVERT: D 8 GLN cc_start: 0.7437 (mt0) cc_final: 0.6912 (mt0) REVERT: D 17 LYS cc_start: 0.7703 (tttt) cc_final: 0.7181 (tttt) REVERT: D 72 ARG cc_start: 0.7659 (mtm180) cc_final: 0.7313 (mtm-85) REVERT: D 85 VAL cc_start: 0.8425 (OUTLIER) cc_final: 0.8121 (p) REVERT: D 89 GLU cc_start: 0.7760 (mm-30) cc_final: 0.7228 (mm-30) REVERT: D 101 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7135 (mm-30) REVERT: D 115 ARG cc_start: 0.7474 (mtt-85) cc_final: 0.7051 (mtt-85) REVERT: D 120 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7015 (ptt180) REVERT: D 143 ASP cc_start: 0.7207 (m-30) cc_final: 0.6868 (t0) REVERT: D 150 LYS cc_start: 0.8256 (ttpt) cc_final: 0.7732 (ttpt) REVERT: D 185 PHE cc_start: 0.7079 (t80) cc_final: 0.6439 (t80) REVERT: D 199 TYR cc_start: 0.8114 (t80) cc_final: 0.7833 (t80) REVERT: D 202 MET cc_start: 0.7942 (mmt) cc_final: 0.7500 (mmt) REVERT: D 203 LYS cc_start: 0.8178 (mmmm) cc_final: 0.7366 (mmmm) REVERT: D 210 LYS cc_start: 0.7917 (mtmm) cc_final: 0.7679 (mtmm) REVERT: D 214 VAL cc_start: 0.7658 (t) cc_final: 0.7225 (p) REVERT: D 217 GLN cc_start: 0.6549 (mm-40) cc_final: 0.6106 (mm-40) REVERT: D 226 MET cc_start: 0.7125 (ttp) cc_final: 0.6807 (ttp) REVERT: D 242 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7151 (mm-30) REVERT: D 243 GLN cc_start: 0.7854 (mm-40) cc_final: 0.7167 (mm-40) REVERT: D 248 LEU cc_start: 0.7551 (mp) cc_final: 0.7348 (mp) REVERT: D 263 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7374 (mt-10) REVERT: D 270 ARG cc_start: 0.7041 (mtt180) cc_final: 0.6805 (mtt180) REVERT: D 271 MET cc_start: 0.7599 (mtt) cc_final: 0.7342 (ttt) REVERT: D 275 VAL cc_start: 0.8258 (t) cc_final: 0.7402 (m) REVERT: D 277 TYR cc_start: 0.7432 (m-80) cc_final: 0.6701 (m-80) REVERT: D 278 GLN cc_start: 0.7807 (pm20) cc_final: 0.7311 (pm20) REVERT: D 284 GLU cc_start: 0.7665 (mt-10) cc_final: 0.6864 (mt-10) REVERT: D 315 ASP cc_start: 0.7084 (t70) cc_final: 0.6849 (t0) REVERT: D 326 ASP cc_start: 0.6365 (m-30) cc_final: 0.5987 (m-30) REVERT: D 333 ARG cc_start: 0.7893 (OUTLIER) cc_final: 0.6944 (ttm110) REVERT: D 337 GLU cc_start: 0.8095 (mt-10) cc_final: 0.7713 (mt-10) REVERT: D 341 TYR cc_start: 0.6738 (m-80) cc_final: 0.6302 (m-80) REVERT: D 357 GLU cc_start: 0.7720 (pt0) cc_final: 0.7456 (pt0) REVERT: D 361 GLU cc_start: 0.7431 (mm-30) cc_final: 0.6955 (mm-30) REVERT: D 369 LYS cc_start: 0.8708 (mtmt) cc_final: 0.8434 (mmmt) REVERT: D 371 GLN cc_start: 0.7942 (mt0) cc_final: 0.7511 (mt0) REVERT: D 375 GLN cc_start: 0.8036 (tp40) cc_final: 0.7703 (tp40) REVERT: D 378 LYS cc_start: 0.8478 (tttt) cc_final: 0.8224 (tptt) REVERT: D 380 LEU cc_start: 0.7959 (mt) cc_final: 0.7686 (mt) REVERT: D 382 ASP cc_start: 0.7666 (t0) cc_final: 0.7434 (t0) REVERT: D 386 ILE cc_start: 0.7880 (mt) cc_final: 0.7581 (mt) REVERT: D 390 ASP cc_start: 0.7212 (p0) cc_final: 0.6650 (p0) REVERT: D 391 GLU cc_start: 0.7443 (mm-30) cc_final: 0.7134 (mm-30) REVERT: D 397 LYS cc_start: 0.8174 (tttt) cc_final: 0.7943 (ttpt) REVERT: D 400 VAL cc_start: 0.8792 (t) cc_final: 0.8555 (m) REVERT: D 419 GLN cc_start: 0.8502 (pp30) cc_final: 0.7578 (pp30) REVERT: D 431 LYS cc_start: 0.8615 (mtpt) cc_final: 0.8369 (mtpt) REVERT: D 439 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7529 (mm-30) REVERT: D 446 ASP cc_start: 0.7172 (m-30) cc_final: 0.6903 (m-30) REVERT: D 450 GLU cc_start: 0.7701 (pt0) cc_final: 0.7221 (pt0) REVERT: D 465 LYS cc_start: 0.8594 (tttt) cc_final: 0.8200 (tttt) REVERT: E 17 LYS cc_start: 0.7342 (tppt) cc_final: 0.6669 (tppt) REVERT: E 20 ASN cc_start: 0.7193 (p0) cc_final: 0.6682 (p0) REVERT: E 32 ILE cc_start: 0.7527 (mt) cc_final: 0.7175 (mt) REVERT: E 48 LEU cc_start: 0.7793 (mt) cc_final: 0.7561 (mt) REVERT: E 74 MET cc_start: 0.6965 (ttm) cc_final: 0.6680 (ttm) REVERT: E 89 GLU cc_start: 0.6958 (mm-30) cc_final: 0.6533 (mm-30) REVERT: E 124 LYS cc_start: 0.7365 (mttt) cc_final: 0.7151 (mttt) REVERT: E 131 GLU cc_start: 0.6987 (tt0) cc_final: 0.6572 (tm-30) REVERT: E 164 LYS cc_start: 0.8288 (mtpt) cc_final: 0.7663 (mtpt) REVERT: E 169 GLN cc_start: 0.8380 (mt0) cc_final: 0.7995 (mt0) REVERT: E 175 ILE cc_start: 0.8315 (mm) cc_final: 0.8113 (mm) REVERT: E 185 PHE cc_start: 0.7291 (t80) cc_final: 0.6955 (t80) REVERT: E 193 ARG cc_start: 0.7584 (ttp80) cc_final: 0.7143 (tmm-80) REVERT: E 202 MET cc_start: 0.7509 (mmt) cc_final: 0.6858 (mmt) REVERT: E 203 LYS cc_start: 0.8260 (tppt) cc_final: 0.7627 (tppt) REVERT: E 210 LYS cc_start: 0.8016 (mttt) cc_final: 0.7599 (mptt) REVERT: E 220 GLU cc_start: 0.7632 (mm-30) cc_final: 0.7005 (mm-30) REVERT: E 234 THR cc_start: 0.8635 (t) cc_final: 0.8107 (p) REVERT: E 237 GLU cc_start: 0.7901 (mt-10) cc_final: 0.6686 (mt-10) REVERT: E 243 GLN cc_start: 0.7740 (mm110) cc_final: 0.7426 (mp10) REVERT: E 248 LEU cc_start: 0.6781 (OUTLIER) cc_final: 0.6489 (tt) REVERT: E 259 GLN cc_start: 0.8062 (mt0) cc_final: 0.7651 (mm-40) REVERT: E 263 GLU cc_start: 0.7877 (mt-10) cc_final: 0.7613 (mt-10) REVERT: E 264 VAL cc_start: 0.8547 (t) cc_final: 0.8119 (p) REVERT: E 268 LEU cc_start: 0.8904 (mm) cc_final: 0.8543 (mm) REVERT: E 271 MET cc_start: 0.7492 (mtp) cc_final: 0.7262 (mtp) REVERT: E 277 TYR cc_start: 0.7716 (m-10) cc_final: 0.7126 (m-80) REVERT: E 284 GLU cc_start: 0.7499 (mt-10) cc_final: 0.6877 (mp0) REVERT: E 289 GLN cc_start: 0.7953 (mm-40) cc_final: 0.7494 (mm-40) REVERT: E 291 ARG cc_start: 0.7660 (mtp180) cc_final: 0.7142 (mtp180) REVERT: E 325 LEU cc_start: 0.7992 (mp) cc_final: 0.7708 (tp) REVERT: E 333 ARG cc_start: 0.7604 (ttm-80) cc_final: 0.7157 (ttm-80) REVERT: E 369 LYS cc_start: 0.8418 (mtmt) cc_final: 0.7829 (mtmt) REVERT: E 372 GLN cc_start: 0.8036 (mt0) cc_final: 0.7677 (mt0) REVERT: E 375 GLN cc_start: 0.7846 (tp40) cc_final: 0.7387 (tp40) REVERT: E 376 ARG cc_start: 0.7955 (tpt170) cc_final: 0.7355 (tpt170) REVERT: E 379 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7540 (mt-10) REVERT: E 389 MET cc_start: 0.7659 (mmm) cc_final: 0.7313 (mmm) REVERT: E 397 LYS cc_start: 0.8512 (mtpt) cc_final: 0.7969 (mtpt) REVERT: E 435 ARG cc_start: 0.8102 (ttp80) cc_final: 0.7525 (ttp80) REVERT: E 437 PHE cc_start: 0.7930 (m-80) cc_final: 0.7344 (m-80) REVERT: E 445 TYR cc_start: 0.6708 (m-80) cc_final: 0.6352 (m-80) REVERT: E 454 ARG cc_start: 0.7621 (ttm-80) cc_final: 0.7149 (ttm-80) REVERT: E 460 GLU cc_start: 0.7798 (mp0) cc_final: 0.7305 (mp0) REVERT: F 15 ASP cc_start: 0.6559 (m-30) cc_final: 0.6320 (m-30) REVERT: F 23 LEU cc_start: 0.8491 (mp) cc_final: 0.8270 (mp) REVERT: F 34 HIS cc_start: 0.6174 (t-90) cc_final: 0.5782 (t-90) REVERT: F 38 ASN cc_start: 0.7910 (t0) cc_final: 0.7237 (t0) REVERT: F 39 GLU cc_start: 0.7147 (mp0) cc_final: 0.6696 (mp0) REVERT: F 92 LEU cc_start: 0.8377 (OUTLIER) cc_final: 0.8059 (mt) REVERT: F 101 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7371 (mt-10) REVERT: F 110 PRO cc_start: 0.8470 (Cg_exo) cc_final: 0.8227 (Cg_endo) REVERT: F 133 GLU cc_start: 0.7143 (pt0) cc_final: 0.6104 (pt0) REVERT: F 137 THR cc_start: 0.8206 (p) cc_final: 0.7785 (t) REVERT: F 140 LYS cc_start: 0.8424 (mtmt) cc_final: 0.7641 (mtmt) REVERT: F 143 ASP cc_start: 0.7802 (t0) cc_final: 0.7378 (t0) REVERT: F 144 LEU cc_start: 0.8455 (tp) cc_final: 0.8225 (tp) REVERT: F 150 LYS cc_start: 0.7755 (ttmt) cc_final: 0.7226 (ttmt) REVERT: F 170 GLU cc_start: 0.7844 (tp30) cc_final: 0.7094 (tp30) REVERT: F 203 LYS cc_start: 0.8451 (mtpp) cc_final: 0.7874 (mtpp) REVERT: F 240 ARG cc_start: 0.6743 (OUTLIER) cc_final: 0.6344 (ptt90) REVERT: F 241 ASP cc_start: 0.7097 (m-30) cc_final: 0.6552 (m-30) REVERT: F 246 ASP cc_start: 0.7744 (m-30) cc_final: 0.7265 (m-30) REVERT: F 248 LEU cc_start: 0.8130 (mt) cc_final: 0.7873 (mt) REVERT: F 254 ILE cc_start: 0.7846 (OUTLIER) cc_final: 0.7625 (tp) REVERT: F 271 MET cc_start: 0.7572 (mtp) cc_final: 0.7140 (mtp) REVERT: F 278 GLN cc_start: 0.7930 (pm20) cc_final: 0.7525 (pm20) REVERT: F 287 GLN cc_start: 0.7875 (mt0) cc_final: 0.7629 (mt0) REVERT: F 291 ARG cc_start: 0.7797 (mtt-85) cc_final: 0.7509 (mtt-85) REVERT: F 303 ILE cc_start: 0.7831 (mt) cc_final: 0.7345 (pt) REVERT: F 322 PHE cc_start: 0.7116 (m-80) cc_final: 0.6864 (t80) REVERT: F 334 LYS cc_start: 0.8276 (mttt) cc_final: 0.7610 (mttt) REVERT: F 358 ILE cc_start: 0.8345 (mm) cc_final: 0.8068 (tp) REVERT: F 365 GLN cc_start: 0.8240 (tp40) cc_final: 0.7654 (tp40) REVERT: F 378 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.8330 (ttpt) REVERT: F 379 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7776 (mt-10) REVERT: F 391 GLU cc_start: 0.7139 (tm-30) cc_final: 0.6835 (tm-30) REVERT: F 412 GLN cc_start: 0.6860 (tt0) cc_final: 0.6022 (tt0) REVERT: F 420 PHE cc_start: 0.7396 (m-10) cc_final: 0.7139 (m-10) REVERT: F 431 LYS cc_start: 0.8583 (mttt) cc_final: 0.8283 (mttt) REVERT: F 439 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7390 (mt-10) REVERT: F 444 LYS cc_start: 0.8224 (tttt) cc_final: 0.7616 (tttt) REVERT: F 447 HIS cc_start: 0.7775 (p90) cc_final: 0.7200 (p90) REVERT: F 450 GLU cc_start: 0.7969 (pt0) cc_final: 0.7600 (pt0) REVERT: G 11 LYS cc_start: 0.8354 (tptt) cc_final: 0.8127 (tptt) REVERT: G 14 ILE cc_start: 0.8073 (mt) cc_final: 0.7351 (mt) REVERT: G 15 ASN cc_start: 0.7967 (m-40) cc_final: 0.7491 (m-40) REVERT: G 18 LYS cc_start: 0.7838 (mttm) cc_final: 0.7125 (mttm) REVERT: G 22 GLN cc_start: 0.7724 (mt0) cc_final: 0.7355 (mp10) REVERT: G 25 LYS cc_start: 0.8174 (tptt) cc_final: 0.7351 (tptt) REVERT: G 27 MET cc_start: 0.7243 (mtp) cc_final: 0.6929 (mtp) REVERT: G 29 MET cc_start: 0.8034 (mmm) cc_final: 0.7709 (mmm) REVERT: G 41 ASN cc_start: 0.8329 (m-40) cc_final: 0.8019 (m110) REVERT: G 70 MET cc_start: 0.4703 (mmm) cc_final: 0.4342 (mmm) REVERT: G 88 ARG cc_start: 0.6609 (ptt-90) cc_final: 0.6304 (ptt-90) REVERT: G 146 GLN cc_start: 0.7835 (OUTLIER) cc_final: 0.7135 (pp30) REVERT: G 154 GLU cc_start: 0.6863 (OUTLIER) cc_final: 0.6326 (pp20) REVERT: G 187 THR cc_start: 0.7818 (OUTLIER) cc_final: 0.7430 (p) REVERT: G 188 GLU cc_start: 0.6105 (OUTLIER) cc_final: 0.5510 (tm-30) REVERT: G 227 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.7868 (mm) REVERT: G 256 GLU cc_start: 0.7615 (tp30) cc_final: 0.6921 (tp30) REVERT: G 259 ARG cc_start: 0.7661 (ptm-80) cc_final: 0.7330 (ptm-80) REVERT: G 266 ASN cc_start: 0.7617 (m110) cc_final: 0.7239 (m110) REVERT: G 267 ARG cc_start: 0.7637 (mtm-85) cc_final: 0.7381 (mtm-85) outliers start: 90 outliers final: 65 residues processed: 1214 average time/residue: 0.1913 time to fit residues: 343.9200 Evaluate side-chains 1264 residues out of total 2558 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 83 poor density : 1181 time to evaluate : 0.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 VAL Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 111 LEU Chi-restraints excluded: chain A residue 144 GLU Chi-restraints excluded: chain A residue 168 ILE Chi-restraints excluded: chain A residue 171 ARG Chi-restraints excluded: chain A residue 178 VAL Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 247 GLU Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 284 GLU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 342 ILE Chi-restraints excluded: chain A residue 457 GLU Chi-restraints excluded: chain A residue 465 ASP Chi-restraints excluded: chain B residue 88 VAL Chi-restraints excluded: chain B residue 115 VAL Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 213 ARG Chi-restraints excluded: chain B residue 243 VAL Chi-restraints excluded: chain B residue 273 LEU Chi-restraints excluded: chain B residue 293 LEU Chi-restraints excluded: chain B residue 348 LEU Chi-restraints excluded: chain B residue 466 GLN Chi-restraints excluded: chain B residue 478 THR Chi-restraints excluded: chain C residue 48 MET Chi-restraints excluded: chain C residue 97 VAL Chi-restraints excluded: chain C residue 173 THR Chi-restraints excluded: chain C residue 336 SER Chi-restraints excluded: chain C residue 365 ARG Chi-restraints excluded: chain C residue 366 VAL Chi-restraints excluded: chain C residue 382 LEU Chi-restraints excluded: chain C residue 384 LEU Chi-restraints excluded: chain C residue 397 GLN Chi-restraints excluded: chain C residue 417 VAL Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 26 ILE Chi-restraints excluded: chain D residue 61 THR Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 120 ARG Chi-restraints excluded: chain D residue 207 VAL Chi-restraints excluded: chain D residue 213 MET Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 285 MET Chi-restraints excluded: chain D residue 333 ARG Chi-restraints excluded: chain D residue 352 ARG Chi-restraints excluded: chain D residue 381 GLN Chi-restraints excluded: chain D residue 387 LEU Chi-restraints excluded: chain E residue 59 VAL Chi-restraints excluded: chain E residue 103 ILE Chi-restraints excluded: chain E residue 145 LEU Chi-restraints excluded: chain E residue 182 ILE Chi-restraints excluded: chain E residue 183 SER Chi-restraints excluded: chain E residue 248 LEU Chi-restraints excluded: chain E residue 304 GLN Chi-restraints excluded: chain E residue 334 LYS Chi-restraints excluded: chain E residue 393 SER Chi-restraints excluded: chain E residue 395 GLU Chi-restraints excluded: chain E residue 455 LEU Chi-restraints excluded: chain F residue 2 THR Chi-restraints excluded: chain F residue 92 LEU Chi-restraints excluded: chain F residue 132 VAL Chi-restraints excluded: chain F residue 235 MET Chi-restraints excluded: chain F residue 240 ARG Chi-restraints excluded: chain F residue 254 ILE Chi-restraints excluded: chain F residue 280 THR Chi-restraints excluded: chain F residue 283 THR Chi-restraints excluded: chain F residue 332 GLU Chi-restraints excluded: chain F residue 357 GLU Chi-restraints excluded: chain F residue 378 LYS Chi-restraints excluded: chain F residue 437 PHE Chi-restraints excluded: chain G residue 13 ARG Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 100 ARG Chi-restraints excluded: chain G residue 109 ARG Chi-restraints excluded: chain G residue 146 GLN Chi-restraints excluded: chain G residue 154 GLU Chi-restraints excluded: chain G residue 187 THR Chi-restraints excluded: chain G residue 188 GLU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 232 LEU Chi-restraints excluded: chain G residue 280 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 310 random chunks: chunk 216 optimal weight: 5.9990 chunk 38 optimal weight: 10.0000 chunk 284 optimal weight: 8.9990 chunk 7 optimal weight: 0.8980 chunk 47 optimal weight: 2.9990 chunk 126 optimal weight: 5.9990 chunk 113 optimal weight: 5.9990 chunk 171 optimal weight: 8.9990 chunk 236 optimal weight: 0.5980 chunk 101 optimal weight: 0.8980 chunk 196 optimal weight: 0.0570 overall best weight: 1.0900 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 333 ASN A 469 GLN B 294 HIS ** B 371 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 466 GLN E 415 HIS ** F 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4069 r_free = 0.4069 target = 0.152733 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3794 r_free = 0.3794 target = 0.129785 restraints weight = 44974.865| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.3854 r_free = 0.3854 target = 0.134690 restraints weight = 23901.653| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 41)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.137867 restraints weight = 14777.784| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 37)----------------| | r_work = 0.3918 r_free = 0.3918 target = 0.140045 restraints weight = 10152.572| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 39)----------------| | r_work = 0.3936 r_free = 0.3936 target = 0.141529 restraints weight = 7520.890| |-----------------------------------------------------------------------------| r_work (final): 0.3919 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6992 moved from start: 0.5895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 24579 Z= 0.125 Angle : 0.606 13.333 33325 Z= 0.319 Chirality : 0.045 0.241 3836 Planarity : 0.005 0.062 4348 Dihedral : 7.300 87.443 3572 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 9.87 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.29 % Favored : 96.68 % Rotamer: Outliers : 3.28 % Allowed : 31.43 % Favored : 65.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 4.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: 0.46 (0.15), residues: 3104 helix: 1.34 (0.14), residues: 1273 sheet: 0.32 (0.24), residues: 486 loop : -0.67 (0.17), residues: 1345 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG C 476 TYR 0.026 0.001 TYR A 389 PHE 0.030 0.001 PHE E 255 HIS 0.020 0.001 HIS A 425 Details of bonding type rmsd covalent geometry : bond 0.00256 (24579) covalent geometry : angle 0.60599 (33325) hydrogen bonds : bond 0.04402 ( 1153) hydrogen bonds : angle 5.14810 ( 3315) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6555.47 seconds wall clock time: 112 minutes 37.33 seconds (6757.33 seconds total)