Starting phenix.real_space_refine on Mon Dec 30 16:59:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6vq6_21317/12_2024/6vq6_21317.cif Found real_map, /net/cci-nas-00/data/ceres_data/6vq6_21317/12_2024/6vq6_21317.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6vq6_21317/12_2024/6vq6_21317.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6vq6_21317/12_2024/6vq6_21317.map" model { file = "/net/cci-nas-00/data/ceres_data/6vq6_21317/12_2024/6vq6_21317.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6vq6_21317/12_2024/6vq6_21317.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.006 sd= 0.072 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 2 5.49 5 Mg 1 5.21 5 S 337 5.16 5 C 39790 2.51 5 N 10670 2.21 5 O 11585 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 287 residue(s): 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 62385 Number of models: 1 Model: "" Number of chains: 35 Chain: "A" Number of atoms: 4651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 600, 4651 Classifications: {'peptide': 600} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 569} Chain: "B" Number of atoms: 4651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 600, 4651 Classifications: {'peptide': 600} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 569} Chain: "C" Number of atoms: 4651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 600, 4651 Classifications: {'peptide': 600} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 569} Chain: "D" Number of atoms: 3595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3595 Classifications: {'peptide': 459} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 431} Chain breaks: 1 Chain: "E" Number of atoms: 3595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3595 Classifications: {'peptide': 459} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 431} Chain breaks: 1 Chain: "F" Number of atoms: 3595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3595 Classifications: {'peptide': 459} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 431} Chain breaks: 1 Chain: "G" Number of atoms: 1790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 360, 1790 Classifications: {'peptide': 360} Incomplete info: {'truncation_to_alanine': 325} Link IDs: {'PCIS': 1, 'PTRANS': 8, 'TRANS': 350} Chain breaks: 1 Unresolved chain link angles: 9 Unresolved non-hydrogen bonds: 1192 Unresolved non-hydrogen angles: 1522 Unresolved non-hydrogen dihedrals: 998 Unresolved non-hydrogen chiralities: 105 Planarities with less than four sites: {'GLN:plan1': 16, 'ARG:plan': 14, 'TYR:plan': 15, 'ASN:plan1': 22, 'TRP:plan': 6, 'HIS:plan': 6, 'PHE:plan': 14, 'GLU:plan': 25, 'ASP:plan': 24} Unresolved non-hydrogen planarities: 645 Chain: "H" Number of atoms: 1726 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1726 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 3, 'TRANS': 210} Chain: "I" Number of atoms: 1603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1603 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 57} Link IDs: {'PTRANS': 5, 'TRANS': 219} Unresolved non-hydrogen bonds: 222 Unresolved non-hydrogen angles: 273 Unresolved non-hydrogen dihedrals: 183 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 7, 'ARG:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 2, 'GLU:plan': 13, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 136 Chain: "J" Number of atoms: 1607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1607 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 56} Link IDs: {'PTRANS': 5, 'TRANS': 219} Unresolved non-hydrogen bonds: 218 Unresolved non-hydrogen angles: 268 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 6, 'ARG:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 2, 'GLU:plan': 13, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 132 Chain: "K" Number of atoms: 1607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1607 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 56} Link IDs: {'PTRANS': 5, 'TRANS': 219} Unresolved non-hydrogen bonds: 218 Unresolved non-hydrogen angles: 268 Unresolved non-hydrogen dihedrals: 180 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 6, 'ARG:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 2, 'HIS:plan': 1, 'PHE:plan': 2, 'GLU:plan': 13, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 132 Chain: "L" Number of atoms: 872 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 872 Classifications: {'peptide': 110} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 105} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "M" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 714 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 2, 'TRANS': 111} Unresolved non-hydrogen bonds: 214 Unresolved non-hydrogen angles: 258 Unresolved non-hydrogen dihedrals: 175 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 13, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 147 Chain: "N" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 714 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 2, 'TRANS': 111} Unresolved non-hydrogen bonds: 214 Unresolved non-hydrogen angles: 258 Unresolved non-hydrogen dihedrals: 175 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 13, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 147 Chain: "O" Number of atoms: 714 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 714 Classifications: {'peptide': 114} Incomplete info: {'truncation_to_alanine': 54} Link IDs: {'PTRANS': 2, 'TRANS': 111} Unresolved non-hydrogen bonds: 214 Unresolved non-hydrogen angles: 258 Unresolved non-hydrogen dihedrals: 175 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 13, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 9, 'ARG:plan': 8} Unresolved non-hydrogen planarities: 147 Chain: "Q" Number of atoms: 1824 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1824 Classifications: {'peptide': 224} Link IDs: {'PTRANS': 9, 'TRANS': 214} Chain: "R" Number of atoms: 1722 Number of conformers: 1 Conformer: "" Number of residues, atoms: 212, 1722 Classifications: {'peptide': 212} Link IDs: {'PTRANS': 8, 'TRANS': 203} Chain: "S" Number of atoms: 1878 Number of conformers: 1 Conformer: "" Number of residues, atoms: 232, 1878 Classifications: {'peptide': 232} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 222} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "a" Number of atoms: 5030 Number of conformers: 1 Conformer: "" Number of residues, atoms: 750, 5030 Classifications: {'peptide': 750} Incomplete info: {'truncation_to_alanine': 307} Link IDs: {'PTRANS': 31, 'TRANS': 718} Chain breaks: 2 Unresolved chain link angles: 14 Unresolved non-hydrogen bonds: 1126 Unresolved non-hydrogen angles: 1430 Unresolved non-hydrogen dihedrals: 922 Unresolved non-hydrogen chiralities: 96 Planarities with less than four sites: {'GLN:plan1': 16, 'HIS:plan': 4, 'TYR:plan': 4, 'ASN:plan1': 23, 'TRP:plan': 4, 'ASP:plan': 15, 'PHE:plan': 19, 'GLU:plan': 34, 'ARG:plan': 28} Unresolved non-hydrogen planarities: 652 Chain: "b" Number of atoms: 1503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1503 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 5, 'TRANS': 197} Chain: "c" Number of atoms: 337 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 337 Classifications: {'peptide': 41} Link IDs: {'PTRANS': 1, 'TRANS': 39} Chain: "d" Number of atoms: 2833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 350, 2833 Classifications: {'peptide': 350} Link IDs: {'PTRANS': 13, 'TRANS': 336} Chain: "e" Number of atoms: 621 Number of conformers: 1 Conformer: "" Number of residues, atoms: 78, 621 Classifications: {'peptide': 78} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 71} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "f" Number of atoms: 480 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 480 Classifications: {'peptide': 84} Incomplete info: {'truncation_to_alanine': 57} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain breaks: 1 Unresolved non-hydrogen bonds: 179 Unresolved non-hydrogen angles: 230 Unresolved non-hydrogen dihedrals: 140 Unresolved non-hydrogen chiralities: 23 Planarities with less than four sites: {'GLN:plan1': 3, 'ARG:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 6, 'ASP:plan': 2, 'PHE:plan': 2, 'GLU:plan': 4, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 88 Chain: "g" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "h" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "i" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "j" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "k" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "l" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "m" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "n" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "o" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1068 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "p" Number of atoms: 432 Number of conformers: 1 Conformer: "" Number of residues, atoms: 52, 432 Classifications: {'peptide': 52} Link IDs: {'PTRANS': 1, 'TRANS': 50} Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 25.68, per 1000 atoms: 0.41 Number of scatterers: 62385 At special positions: 0 Unit cell: (174.9, 174.9, 275.6, 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 337 16.00 P 2 15.00 Mg 1 11.99 O 11585 8.00 N 10670 7.00 C 39790 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: 12.52 Conformation dependent library (CDL) restraints added in 6.6 seconds 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15624 Finding SS restraints... Secondary structure from input PDB file: 314 helices and 77 sheets defined 64.0% alpha, 64.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 23.71 Creating SS restraints... Processing helix chain 'A' and resid 105 through 114 Processing helix chain 'A' and resid 231 through 236 Processing helix chain 'A' and resid 255 through 266 Processing helix chain 'A' and resid 280 through 291 Processing helix chain 'A' and resid 306 through 309 Processing helix chain 'A' and resid 319 through 339 removed outlier: 4.692A pdb=" N ILE A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N TYR A 328 " --> pdb=" O GLU A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 365 Processing helix chain 'A' and resid 370 through 374 Processing helix chain 'A' and resid 377 through 387 Processing helix chain 'A' and resid 419 through 427 Processing helix chain 'A' and resid 436 through 442 Processing helix chain 'A' and resid 457 through 469 removed outlier: 4.321A pdb=" N GLU A 463 " --> pdb=" O ARG A 459 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N TYR A 464 " --> pdb=" O ALA A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 471 through 497 removed outlier: 3.571A pdb=" N ILE A 492 " --> pdb=" O ASP A 488 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU A 495 " --> pdb=" O GLU A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 502 through 519 Processing helix chain 'A' and resid 533 through 558 Processing helix chain 'A' and resid 566 through 574 Processing helix chain 'A' and resid 574 through 583 removed outlier: 3.761A pdb=" N LEU A 578 " --> pdb=" O MET A 574 " (cutoff:3.500A) Processing helix chain 'A' and resid 584 through 588 removed outlier: 4.462A pdb=" N ASP A 588 " --> pdb=" O LYS A 585 " (cutoff:3.500A) Processing helix chain 'A' and resid 593 through 616 Processing helix chain 'B' and resid 105 through 113 removed outlier: 3.661A pdb=" N SER B 111 " --> pdb=" O SER B 107 " (cutoff:3.500A) Processing helix chain 'B' and resid 251 through 255 removed outlier: 4.453A pdb=" N GLY B 255 " --> pdb=" O PHE B 252 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 267 removed outlier: 3.535A pdb=" N SER B 267 " --> pdb=" O LEU B 263 " (cutoff:3.500A) Processing helix chain 'B' and resid 280 through 291 Processing helix chain 'B' and resid 319 through 339 removed outlier: 4.568A pdb=" N ILE B 327 " --> pdb=" O ARG B 323 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N TYR B 328 " --> pdb=" O GLU B 324 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 365 removed outlier: 3.515A pdb=" N TRP B 354 " --> pdb=" O SER B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 370 through 374 Processing helix chain 'B' and resid 377 through 387 Processing helix chain 'B' and resid 412 through 416 removed outlier: 4.129A pdb=" N ASP B 416 " --> pdb=" O PRO B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 419 through 427 Processing helix chain 'B' and resid 437 through 442 Processing helix chain 'B' and resid 461 through 469 Processing helix chain 'B' and resid 471 through 489 Processing helix chain 'B' and resid 489 through 497 Processing helix chain 'B' and resid 502 through 519 Processing helix chain 'B' and resid 533 through 557 Processing helix chain 'B' and resid 566 through 574 Processing helix chain 'B' and resid 574 through 583 Processing helix chain 'B' and resid 584 through 587 Processing helix chain 'B' and resid 593 through 614 Processing helix chain 'C' and resid 105 through 114 removed outlier: 3.568A pdb=" N GLN C 114 " --> pdb=" O SER C 110 " (cutoff:3.500A) Processing helix chain 'C' and resid 255 through 266 Processing helix chain 'C' and resid 280 through 291 removed outlier: 4.029A pdb=" N MET C 284 " --> pdb=" O ARG C 280 " (cutoff:3.500A) Processing helix chain 'C' and resid 292 through 294 No H-bonds generated for 'chain 'C' and resid 292 through 294' Processing helix chain 'C' and resid 305 through 307 No H-bonds generated for 'chain 'C' and resid 305 through 307' Processing helix chain 'C' and resid 321 through 340 removed outlier: 3.969A pdb=" N ALA C 325 " --> pdb=" O ALA C 321 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N MET C 340 " --> pdb=" O TYR C 336 " (cutoff:3.500A) Processing helix chain 'C' and resid 351 through 365 Processing helix chain 'C' and resid 370 through 374 Processing helix chain 'C' and resid 375 through 376 No H-bonds generated for 'chain 'C' and resid 375 through 376' Processing helix chain 'C' and resid 377 through 387 Processing helix chain 'C' and resid 412 through 416 Processing helix chain 'C' and resid 419 through 427 Processing helix chain 'C' and resid 436 through 442 removed outlier: 3.832A pdb=" N ARG C 442 " --> pdb=" O LYS C 438 " (cutoff:3.500A) Processing helix chain 'C' and resid 457 through 469 removed outlier: 4.472A pdb=" N GLU C 463 " --> pdb=" O ARG C 459 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N TYR C 464 " --> pdb=" O ALA C 460 " (cutoff:3.500A) Processing helix chain 'C' and resid 471 through 497 removed outlier: 4.191A pdb=" N ILE C 492 " --> pdb=" O ASP C 488 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N LEU C 495 " --> pdb=" O GLU C 491 " (cutoff:3.500A) Processing helix chain 'C' and resid 502 through 519 Processing helix chain 'C' and resid 533 through 557 Processing helix chain 'C' and resid 566 through 574 Processing helix chain 'C' and resid 574 through 583 Processing helix chain 'C' and resid 584 through 586 No H-bonds generated for 'chain 'C' and resid 584 through 586' Processing helix chain 'C' and resid 593 through 616 Processing helix chain 'D' and resid 124 through 128 removed outlier: 4.039A pdb=" N LEU D 128 " --> pdb=" O GLU D 125 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 179 Processing helix chain 'D' and resid 198 through 210 Processing helix chain 'D' and resid 237 through 251 Processing helix chain 'D' and resid 253 through 255 No H-bonds generated for 'chain 'D' and resid 253 through 255' Processing helix chain 'D' and resid 269 through 272 Processing helix chain 'D' and resid 273 through 288 Processing helix chain 'D' and resid 299 through 314 removed outlier: 3.808A pdb=" N TYR D 303 " --> pdb=" O ASP D 299 " (cutoff:3.500A) Processing helix chain 'D' and resid 319 through 323 Processing helix chain 'D' and resid 326 through 336 removed outlier: 3.970A pdb=" N ILE D 334 " --> pdb=" O ASP D 330 " (cutoff:3.500A) Processing helix chain 'D' and resid 357 through 360 Processing helix chain 'D' and resid 363 through 373 Processing helix chain 'D' and resid 381 through 386 removed outlier: 3.520A pdb=" N ARG D 386 " --> pdb=" O GLN D 382 " (cutoff:3.500A) Processing helix chain 'D' and resid 399 through 404 removed outlier: 4.148A pdb=" N LYS D 403 " --> pdb=" O ARG D 400 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 440 removed outlier: 4.082A pdb=" N VAL D 438 " --> pdb=" O ALA D 434 " (cutoff:3.500A) Processing helix chain 'D' and resid 441 through 444 removed outlier: 4.021A pdb=" N LEU D 444 " --> pdb=" O GLU D 441 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 441 through 444' Processing helix chain 'D' and resid 445 through 462 Processing helix chain 'D' and resid 472 through 485 Processing helix chain 'D' and resid 486 through 487 No H-bonds generated for 'chain 'D' and resid 486 through 487' Processing helix chain 'D' and resid 488 through 492 Processing helix chain 'D' and resid 496 through 504 Processing helix chain 'E' and resid 159 through 161 No H-bonds generated for 'chain 'E' and resid 159 through 161' Processing helix chain 'E' and resid 174 through 178 Processing helix chain 'E' and resid 198 through 210 Processing helix chain 'E' and resid 237 through 251 removed outlier: 3.603A pdb=" N ASN E 251 " --> pdb=" O ASP E 247 " (cutoff:3.500A) Processing helix chain 'E' and resid 252 through 255 removed outlier: 4.138A pdb=" N ASP E 255 " --> pdb=" O GLY E 252 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 252 through 255' Processing helix chain 'E' and resid 269 through 289 Proline residue: E 275 - end of helix Processing helix chain 'E' and resid 299 through 314 Processing helix chain 'E' and resid 319 through 323 Processing helix chain 'E' and resid 326 through 336 Processing helix chain 'E' and resid 357 through 360 Processing helix chain 'E' and resid 363 through 371 Processing helix chain 'E' and resid 381 through 386 Processing helix chain 'E' and resid 401 through 406 Processing helix chain 'E' and resid 414 through 440 removed outlier: 3.683A pdb=" N VAL E 438 " --> pdb=" O ALA E 434 " (cutoff:3.500A) Processing helix chain 'E' and resid 445 through 462 Processing helix chain 'E' and resid 472 through 485 Processing helix chain 'E' and resid 486 through 487 No H-bonds generated for 'chain 'E' and resid 486 through 487' Processing helix chain 'E' and resid 488 through 492 Processing helix chain 'E' and resid 496 through 504 Processing helix chain 'F' and resid 124 through 128 Processing helix chain 'F' and resid 174 through 179 Processing helix chain 'F' and resid 198 through 210 removed outlier: 3.669A pdb=" N ARG F 208 " --> pdb=" O ALA F 204 " (cutoff:3.500A) Processing helix chain 'F' and resid 237 through 251 Processing helix chain 'F' and resid 253 through 255 No H-bonds generated for 'chain 'F' and resid 253 through 255' Processing helix chain 'F' and resid 269 through 272 Processing helix chain 'F' and resid 273 through 288 Processing helix chain 'F' and resid 299 through 314 removed outlier: 4.031A pdb=" N TYR F 303 " --> pdb=" O ASP F 299 " (cutoff:3.500A) Processing helix chain 'F' and resid 326 through 336 Processing helix chain 'F' and resid 357 through 360 Processing helix chain 'F' and resid 363 through 373 Processing helix chain 'F' and resid 380 through 385 removed outlier: 3.611A pdb=" N HIS F 384 " --> pdb=" O ASP F 380 " (cutoff:3.500A) Processing helix chain 'F' and resid 401 through 406 Processing helix chain 'F' and resid 414 through 440 removed outlier: 4.293A pdb=" N VAL F 438 " --> pdb=" O ALA F 434 " (cutoff:3.500A) Processing helix chain 'F' and resid 441 through 444 Processing helix chain 'F' and resid 445 through 462 removed outlier: 4.301A pdb=" N TYR F 451 " --> pdb=" O ASP F 447 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LYS F 460 " --> pdb=" O GLN F 456 " (cutoff:3.500A) Processing helix chain 'F' and resid 472 through 485 Processing helix chain 'F' and resid 486 through 487 No H-bonds generated for 'chain 'F' and resid 486 through 487' Processing helix chain 'F' and resid 488 through 492 Processing helix chain 'F' and resid 496 through 504 removed outlier: 5.038A pdb=" N GLU F 502 " --> pdb=" O SER F 498 " (cutoff:3.500A) Processing helix chain 'G' and resid 15 through 20 removed outlier: 3.575A pdb=" N GLU G 20 " --> pdb=" O GLN G 16 " (cutoff:3.500A) Processing helix chain 'G' and resid 47 through 80 Processing helix chain 'G' and resid 97 through 104 Processing helix chain 'G' and resid 117 through 157 Processing helix chain 'G' and resid 171 through 175 Processing helix chain 'G' and resid 193 through 201 Processing helix chain 'G' and resid 202 through 204 No H-bonds generated for 'chain 'G' and resid 202 through 204' Processing helix chain 'G' and resid 233 through 244 Processing helix chain 'G' and resid 254 through 311 Proline residue: G 278 - end of helix removed outlier: 3.628A pdb=" N ARG G 281 " --> pdb=" O GLY G 277 " (cutoff:3.500A) Processing helix chain 'G' and resid 327 through 344 removed outlier: 5.309A pdb=" N HIS G 341 " --> pdb=" O GLU G 337 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N LEU G 342 " --> pdb=" O LEU G 338 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N ASP G 343 " --> pdb=" O TYR G 339 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 77 Processing helix chain 'H' and resid 79 through 86 Processing helix chain 'H' and resid 127 through 175 removed outlier: 7.076A pdb=" N THR H 157 " --> pdb=" O THR H 153 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU H 158 " --> pdb=" O SER H 154 " (cutoff:3.500A) Processing helix chain 'H' and resid 175 through 217 Processing helix chain 'I' and resid 4 through 107 removed outlier: 3.585A pdb=" N GLN I 67 " --> pdb=" O GLN I 63 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 128 Processing helix chain 'I' and resid 137 through 139 No H-bonds generated for 'chain 'I' and resid 137 through 139' Processing helix chain 'I' and resid 140 through 160 Proline residue: I 153 - end of helix Processing helix chain 'I' and resid 196 through 205 Processing helix chain 'I' and resid 207 through 217 removed outlier: 3.565A pdb=" N GLY I 213 " --> pdb=" O PRO I 209 " (cutoff:3.500A) Processing helix chain 'J' and resid 4 through 107 Processing helix chain 'J' and resid 109 through 128 Processing helix chain 'J' and resid 137 through 139 No H-bonds generated for 'chain 'J' and resid 137 through 139' Processing helix chain 'J' and resid 140 through 160 Proline residue: J 153 - end of helix Processing helix chain 'J' and resid 195 through 207 Processing helix chain 'J' and resid 207 through 217 Processing helix chain 'K' and resid 4 through 107 Processing helix chain 'K' and resid 108 through 128 removed outlier: 4.593A pdb=" N VAL K 114 " --> pdb=" O THR K 110 " (cutoff:3.500A) Processing helix chain 'K' and resid 137 through 139 No H-bonds generated for 'chain 'K' and resid 137 through 139' Processing helix chain 'K' and resid 140 through 159 Proline residue: K 153 - end of helix removed outlier: 3.535A pdb=" N ILE K 157 " --> pdb=" O PRO K 153 " (cutoff:3.500A) Processing helix chain 'K' and resid 196 through 217 removed outlier: 3.889A pdb=" N GLN K 206 " --> pdb=" O LEU K 202 " (cutoff:3.500A) Proline residue: K 209 - end of helix Processing helix chain 'L' and resid 13 through 23 Processing helix chain 'L' and resid 44 through 57 Processing helix chain 'L' and resid 68 through 74 Processing helix chain 'L' and resid 75 through 81 removed outlier: 4.026A pdb=" N HIS L 81 " --> pdb=" O ALA L 77 " (cutoff:3.500A) Processing helix chain 'L' and resid 103 through 109 Processing helix chain 'M' and resid 4 through 104 removed outlier: 3.668A pdb=" N ALA M 71 " --> pdb=" O GLY M 67 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLU M 72 " --> pdb=" O ASN M 68 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N ASN M 91 " --> pdb=" O SER M 87 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N GLU M 93 " --> pdb=" O GLN M 89 " (cutoff:3.500A) removed outlier: 5.639A pdb=" N ARG M 94 " --> pdb=" O ARG M 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 4 through 91 removed outlier: 3.577A pdb=" N GLY N 67 " --> pdb=" O MET N 63 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASN N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG N 90 " --> pdb=" O SER N 86 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ASN N 91 " --> pdb=" O SER N 87 " (cutoff:3.500A) Processing helix chain 'N' and resid 91 through 105 Processing helix chain 'O' and resid 4 through 89 Processing helix chain 'O' and resid 91 through 105 Processing helix chain 'Q' and resid 14 through 37 Processing helix chain 'Q' and resid 42 through 48 Processing helix chain 'Q' and resid 49 through 54 Processing helix chain 'Q' and resid 61 through 71 Processing helix chain 'Q' and resid 77 through 97 Processing helix chain 'Q' and resid 104 through 118 Processing helix chain 'Q' and resid 120 through 123 Processing helix chain 'Q' and resid 124 through 142 removed outlier: 3.841A pdb=" N ASN Q 142 " --> pdb=" O ASP Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 146 through 167 Processing helix chain 'Q' and resid 172 through 187 Processing helix chain 'Q' and resid 192 through 206 Processing helix chain 'Q' and resid 218 through 234 Processing helix chain 'R' and resid 14 through 37 removed outlier: 3.530A pdb=" N HIS R 19 " --> pdb=" O SER R 15 " (cutoff:3.500A) Processing helix chain 'R' and resid 42 through 49 removed outlier: 3.666A pdb=" N TYR R 49 " --> pdb=" O ILE R 45 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 54 Processing helix chain 'R' and resid 62 through 72 Processing helix chain 'R' and resid 77 through 97 Processing helix chain 'R' and resid 104 through 117 Processing helix chain 'R' and resid 120 through 123 Processing helix chain 'R' and resid 124 through 140 removed outlier: 3.813A pdb=" N LEU R 140 " --> pdb=" O LEU R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 141 through 143 No H-bonds generated for 'chain 'R' and resid 141 through 143' Processing helix chain 'R' and resid 146 through 167 Processing helix chain 'R' and resid 172 through 187 Processing helix chain 'R' and resid 193 through 207 Processing helix chain 'S' and resid 14 through 37 Processing helix chain 'S' and resid 42 through 49 Processing helix chain 'S' and resid 49 through 54 Processing helix chain 'S' and resid 61 through 71 Processing helix chain 'S' and resid 77 through 97 removed outlier: 3.929A pdb=" N LEU S 88 " --> pdb=" O ARG S 84 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N LEU S 91 " --> pdb=" O ILE S 87 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 117 Processing helix chain 'S' and resid 124 through 140 Processing helix chain 'S' and resid 146 through 167 Processing helix chain 'S' and resid 172 through 188 Processing helix chain 'S' and resid 192 through 205 Processing helix chain 'S' and resid 218 through 234 removed outlier: 3.528A pdb=" N MET S 229 " --> pdb=" O LEU S 225 " (cutoff:3.500A) Processing helix chain 'a' and resid 19 through 33 removed outlier: 3.635A pdb=" N CYS a 24 " --> pdb=" O GLU a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 45 through 50 Processing helix chain 'a' and resid 51 through 75 removed outlier: 3.543A pdb=" N GLU a 71 " --> pdb=" O PHE a 67 " (cutoff:3.500A) Processing helix chain 'a' and resid 84 through 88 Processing helix chain 'a' and resid 93 through 132 Processing helix chain 'a' and resid 179 through 191 removed outlier: 4.152A pdb=" N ARG a 185 " --> pdb=" O PRO a 181 " (cutoff:3.500A) Processing helix chain 'a' and resid 226 through 240 Processing helix chain 'a' and resid 251 through 309 removed outlier: 3.588A pdb=" N LYS a 255 " --> pdb=" O PRO a 251 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASN a 289 " --> pdb=" O ALA a 285 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL a 292 " --> pdb=" O LYS a 288 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N ILE a 295 " --> pdb=" O ARG a 291 " (cutoff:3.500A) Processing helix chain 'a' and resid 329 through 344 Processing helix chain 'a' and resid 370 through 380 removed outlier: 4.482A pdb=" N PHE a 374 " --> pdb=" O PHE a 370 " (cutoff:3.500A) Processing helix chain 'a' and resid 391 through 407 removed outlier: 4.707A pdb=" N ILE a 397 " --> pdb=" O PRO a 393 " (cutoff:3.500A) Proline residue: a 400 - end of helix Processing helix chain 'a' and resid 409 through 426 Processing helix chain 'a' and resid 426 through 432 Processing helix chain 'a' and resid 437 through 446 Processing helix chain 'a' and resid 446 through 465 removed outlier: 3.534A pdb=" N LEU a 452 " --> pdb=" O TYR a 448 " (cutoff:3.500A) Processing helix chain 'a' and resid 481 through 488 removed outlier: 3.559A pdb=" N ILE a 487 " --> pdb=" O PRO a 483 " (cutoff:3.500A) Processing helix chain 'a' and resid 495 through 500 Processing helix chain 'a' and resid 520 through 526 Processing helix chain 'a' and resid 528 through 563 removed outlier: 4.344A pdb=" N ASN a 534 " --> pdb=" O LEU a 530 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE a 536 " --> pdb=" O PHE a 532 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N SER a 556 " --> pdb=" O GLY a 552 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N LEU a 557 " --> pdb=" O VAL a 553 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N PHE a 558 " --> pdb=" O SER a 554 " (cutoff:3.500A) Processing helix chain 'a' and resid 565 through 571 removed outlier: 3.604A pdb=" N ILE a 569 " --> pdb=" O LYS a 565 " (cutoff:3.500A) Processing helix chain 'a' and resid 572 through 598 removed outlier: 4.398A pdb=" N TYR a 586 " --> pdb=" O SER a 582 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N LEU a 587 " --> pdb=" O LEU a 583 " (cutoff:3.500A) Processing helix chain 'a' and resid 599 through 603 Processing helix chain 'a' and resid 608 through 619 Processing helix chain 'a' and resid 632 through 667 removed outlier: 3.685A pdb=" N VAL a 648 " --> pdb=" O ALA a 644 " (cutoff:3.500A) Proline residue: a 649 - end of helix removed outlier: 5.906A pdb=" N LYS a 655 " --> pdb=" O MET a 651 " (cutoff:3.500A) Proline residue: a 656 - end of helix Processing helix chain 'a' and resid 713 through 739 Processing helix chain 'a' and resid 739 through 759 removed outlier: 4.234A pdb=" N TRP a 743 " --> pdb=" O TYR a 739 " (cutoff:3.500A) Processing helix chain 'a' and resid 761 through 765 Processing helix chain 'a' and resid 768 through 791 Processing helix chain 'a' and resid 793 through 810 Processing helix chain 'a' and resid 811 through 815 Processing helix chain 'b' and resid 3 through 29 Processing helix chain 'b' and resid 36 through 44 Processing helix chain 'b' and resid 45 through 80 removed outlier: 3.712A pdb=" N SER b 61 " --> pdb=" O ALA b 57 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N SER b 75 " --> pdb=" O ILE b 71 " (cutoff:3.500A) Processing helix chain 'b' and resid 81 through 82 No H-bonds generated for 'chain 'b' and resid 81 through 82' Processing helix chain 'b' and resid 83 through 84 No H-bonds generated for 'chain 'b' and resid 83 through 84' Processing helix chain 'b' and resid 85 through 90 removed outlier: 4.228A pdb=" N LYS b 89 " --> pdb=" O ARG b 85 " (cutoff:3.500A) Processing helix chain 'b' and resid 91 through 113 removed outlier: 3.748A pdb=" N GLY b 104 " --> pdb=" O VAL b 100 " (cutoff:3.500A) Processing helix chain 'b' and resid 127 through 169 removed outlier: 3.883A pdb=" N GLN b 168 " --> pdb=" O LEU b 164 " (cutoff:3.500A) Processing helix chain 'b' and resid 172 through 198 removed outlier: 4.089A pdb=" N ILE b 178 " --> pdb=" O VAL b 174 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N VAL b 179 " --> pdb=" O LYS b 175 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLU b 180 " --> pdb=" O ILE b 176 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLY b 187 " --> pdb=" O GLY b 183 " (cutoff:3.500A) Processing helix chain 'c' and resid 416 through 442 Processing helix chain 'd' and resid 8 through 25 removed outlier: 4.199A pdb=" N ASP d 12 " --> pdb=" O TYR d 8 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N TYR d 15 " --> pdb=" O VAL d 11 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LEU d 16 " --> pdb=" O ASP d 12 " (cutoff:3.500A) Processing helix chain 'd' and resid 29 through 38 Processing helix chain 'd' and resid 41 through 50 Processing helix chain 'd' and resid 66 through 88 Processing helix chain 'd' and resid 90 through 116 removed outlier: 4.823A pdb=" N PHE d 96 " --> pdb=" O PRO d 92 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ILE d 100 " --> pdb=" O PHE d 96 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TYR d 104 " --> pdb=" O ILE d 100 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ASP d 107 " --> pdb=" O SER d 103 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N THR d 114 " --> pdb=" O ILE d 110 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N GLY d 115 " --> pdb=" O LEU d 111 " (cutoff:3.500A) Processing helix chain 'd' and resid 121 through 126 Processing helix chain 'd' and resid 127 through 129 No H-bonds generated for 'chain 'd' and resid 127 through 129' Processing helix chain 'd' and resid 146 through 158 Processing helix chain 'd' and resid 159 through 167 removed outlier: 4.180A pdb=" N ALA d 162 " --> pdb=" O PRO d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 170 through 176 Processing helix chain 'd' and resid 177 through 200 Processing helix chain 'd' and resid 202 through 227 Proline residue: d 210 - end of helix Processing helix chain 'd' and resid 228 through 230 No H-bonds generated for 'chain 'd' and resid 228 through 230' Processing helix chain 'd' and resid 233 through 239 Processing helix chain 'd' and resid 251 through 258 Processing helix chain 'd' and resid 260 through 269 Processing helix chain 'd' and resid 271 through 281 removed outlier: 4.407A pdb=" N LEU d 277 " --> pdb=" O GLU d 273 " (cutoff:3.500A) Processing helix chain 'd' and resid 289 through 305 Processing helix chain 'd' and resid 306 through 308 No H-bonds generated for 'chain 'd' and resid 306 through 308' Processing helix chain 'd' and resid 312 through 338 removed outlier: 3.710A pdb=" N TYR d 316 " --> pdb=" O PHE d 312 " (cutoff:3.500A) Processing helix chain 'd' and resid 340 through 344 Processing helix chain 'e' and resid 6 through 23 Processing helix chain 'e' and resid 24 through 27 Processing helix chain 'e' and resid 33 through 58 Processing helix chain 'e' and resid 69 through 78 Processing helix chain 'f' and resid 8 through 36 Processing helix chain 'f' and resid 54 through 90 removed outlier: 4.094A pdb=" N ILE f 58 " --> pdb=" O GLY f 54 " (cutoff:3.500A) Processing helix chain 'g' and resid 10 through 46 removed outlier: 3.726A pdb=" N PHE g 14 " --> pdb=" O TYR g 10 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLY g 15 " --> pdb=" O SER g 11 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER g 26 " --> pdb=" O ALA g 22 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N VAL g 46 " --> pdb=" O ALA g 42 " (cutoff:3.500A) Processing helix chain 'g' and resid 48 through 52 Processing helix chain 'g' and resid 53 through 55 No H-bonds generated for 'chain 'g' and resid 53 through 55' Processing helix chain 'g' and resid 56 through 78 Processing helix chain 'g' and resid 86 through 124 Processing helix chain 'g' and resid 127 through 153 Processing helix chain 'h' and resid 11 through 46 removed outlier: 4.573A pdb=" N GLY h 15 " --> pdb=" O SER h 11 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N MET h 23 " --> pdb=" O ALA h 19 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL h 46 " --> pdb=" O ALA h 42 " (cutoff:3.500A) Processing helix chain 'h' and resid 48 through 52 Processing helix chain 'h' and resid 56 through 78 Processing helix chain 'h' and resid 86 through 124 Processing helix chain 'h' and resid 127 through 154 removed outlier: 3.531A pdb=" N GLY h 145 " --> pdb=" O LEU h 141 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N THR h 154 " --> pdb=" O LEU h 150 " (cutoff:3.500A) Processing helix chain 'i' and resid 10 through 48 removed outlier: 4.119A pdb=" N PHE i 14 " --> pdb=" O TYR i 10 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLY i 15 " --> pdb=" O SER i 11 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N MET i 23 " --> pdb=" O ALA i 19 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N SER i 26 " --> pdb=" O ALA i 22 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N MET i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 49 through 52 Processing helix chain 'i' and resid 56 through 78 Processing helix chain 'i' and resid 86 through 124 removed outlier: 3.935A pdb=" N GLN i 123 " --> pdb=" O ARG i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 126 through 154 removed outlier: 4.643A pdb=" N GLY i 130 " --> pdb=" O ARG i 126 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLY i 145 " --> pdb=" O LEU i 141 " (cutoff:3.500A) Processing helix chain 'j' and resid 11 through 45 removed outlier: 4.336A pdb=" N GLY j 15 " --> pdb=" O SER j 11 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N MET j 23 " --> pdb=" O ALA j 19 " (cutoff:3.500A) Processing helix chain 'j' and resid 48 through 52 Processing helix chain 'j' and resid 53 through 55 No H-bonds generated for 'chain 'j' and resid 53 through 55' Processing helix chain 'j' and resid 56 through 78 removed outlier: 4.070A pdb=" N ILE j 64 " --> pdb=" O VAL j 60 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N ILE j 65 " --> pdb=" O MET j 61 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ALA j 66 " --> pdb=" O ALA j 62 " (cutoff:3.500A) Processing helix chain 'j' and resid 86 through 124 Processing helix chain 'j' and resid 126 through 154 removed outlier: 4.661A pdb=" N GLY j 130 " --> pdb=" O ARG j 126 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLY j 142 " --> pdb=" O ALA j 138 " (cutoff:3.500A) Processing helix chain 'k' and resid 10 through 48 removed outlier: 4.173A pdb=" N PHE k 14 " --> pdb=" O TYR k 10 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N GLY k 15 " --> pdb=" O SER k 11 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N MET k 23 " --> pdb=" O ALA k 19 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N VAL k 46 " --> pdb=" O ALA k 42 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N MET k 47 " --> pdb=" O ALA k 43 " (cutoff:3.500A) Processing helix chain 'k' and resid 49 through 52 Processing helix chain 'k' and resid 53 through 55 No H-bonds generated for 'chain 'k' and resid 53 through 55' Processing helix chain 'k' and resid 56 through 80 Processing helix chain 'k' and resid 86 through 124 Processing helix chain 'k' and resid 127 through 154 Processing helix chain 'l' and resid 11 through 48 removed outlier: 4.473A pdb=" N GLY l 15 " --> pdb=" O SER l 11 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL l 46 " --> pdb=" O ALA l 42 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET l 47 " --> pdb=" O ALA l 43 " (cutoff:3.500A) Processing helix chain 'l' and resid 49 through 55 removed outlier: 3.925A pdb=" N MET l 53 " --> pdb=" O GLU l 50 " (cutoff:3.500A) Processing helix chain 'l' and resid 56 through 80 Processing helix chain 'l' and resid 86 through 124 removed outlier: 3.932A pdb=" N GLN l 123 " --> pdb=" O ARG l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 126 through 155 removed outlier: 4.231A pdb=" N GLY l 130 " --> pdb=" O ARG l 126 " (cutoff:3.500A) Processing helix chain 'm' and resid 9 through 45 removed outlier: 4.329A pdb=" N PHE m 13 " --> pdb=" O GLU m 9 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N PHE m 14 " --> pdb=" O TYR m 10 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER m 26 " --> pdb=" O ALA m 22 " (cutoff:3.500A) Processing helix chain 'm' and resid 46 through 47 No H-bonds generated for 'chain 'm' and resid 46 through 47' Processing helix chain 'm' and resid 48 through 55 removed outlier: 4.799A pdb=" N MET m 53 " --> pdb=" O GLU m 50 " (cutoff:3.500A) Processing helix chain 'm' and resid 56 through 80 Processing helix chain 'm' and resid 86 through 124 removed outlier: 3.985A pdb=" N GLN m 123 " --> pdb=" O ARG m 119 " (cutoff:3.500A) Processing helix chain 'm' and resid 126 through 154 removed outlier: 4.364A pdb=" N GLY m 130 " --> pdb=" O ARG m 126 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLY m 145 " --> pdb=" O LEU m 141 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N THR m 154 " --> pdb=" O LEU m 150 " (cutoff:3.500A) Processing helix chain 'n' and resid 10 through 46 removed outlier: 4.316A pdb=" N PHE n 14 " --> pdb=" O TYR n 10 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N GLY n 15 " --> pdb=" O SER n 11 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N VAL n 46 " --> pdb=" O ALA n 42 " (cutoff:3.500A) Processing helix chain 'n' and resid 48 through 52 Processing helix chain 'n' and resid 56 through 79 Processing helix chain 'n' and resid 86 through 123 removed outlier: 3.624A pdb=" N ARG n 119 " --> pdb=" O ASP n 115 " (cutoff:3.500A) Processing helix chain 'n' and resid 126 through 154 removed outlier: 4.651A pdb=" N GLY n 130 " --> pdb=" O ARG n 126 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLY n 145 " --> pdb=" O LEU n 141 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR n 154 " --> pdb=" O LEU n 150 " (cutoff:3.500A) Processing helix chain 'o' and resid 11 through 48 removed outlier: 4.356A pdb=" N GLY o 15 " --> pdb=" O SER o 11 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N MET o 47 " --> pdb=" O ALA o 43 " (cutoff:3.500A) Processing helix chain 'o' and resid 51 through 56 Processing helix chain 'o' and resid 56 through 80 removed outlier: 3.502A pdb=" N VAL o 60 " --> pdb=" O ILE o 56 " (cutoff:3.500A) Processing helix chain 'o' and resid 86 through 124 Processing helix chain 'o' and resid 127 through 154 removed outlier: 3.577A pdb=" N GLY o 145 " --> pdb=" O LEU o 141 " (cutoff:3.500A) Processing helix chain 'p' and resid 302 through 330 Processing helix chain 'p' and resid 338 through 343 Processing sheet with id=AA1, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'I' and resid 164 through 167 removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 164 through 167 removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N MET C 61 " --> pdb=" O LEU C 57 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LEU C 57 " --> pdb=" O MET C 61 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR C 63 " --> pdb=" O ILE C 55 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N LEU C 42 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 4.667A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N LYS D 93 " --> pdb=" O VAL D 89 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N VAL D 89 " --> pdb=" O LYS D 93 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N VAL D 95 " --> pdb=" O LEU D 87 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N GLU E 70 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 7.364A pdb=" N ILE E 71 " --> pdb=" O THR E 115 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N LEU E 45 " --> pdb=" O PHE E 114 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N ILE J 190 " --> pdb=" O ASN J 185 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N MET J 132 " --> pdb=" O GLN J 166 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 42 " --> pdb=" O THR B 82 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 4.716A pdb=" N GLU A 41 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS A 84 " --> pdb=" O LEU A 42 " (cutoff:3.500A) removed outlier: 7.983A pdb=" N ARG A 44 " --> pdb=" O THR A 82 " (cutoff:3.500A) removed outlier: 7.758A pdb=" N THR A 82 " --> pdb=" O ARG A 44 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'K' and resid 164 through 167 removed outlier: 6.090A pdb=" N MET K 132 " --> pdb=" O GLN K 166 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N VAL K 181 " --> pdb=" O ASN K 194 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ILE K 190 " --> pdb=" O ASN K 185 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N VAL F 95 " --> pdb=" O LEU F 87 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N VAL F 89 " --> pdb=" O LYS F 93 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS F 93 " --> pdb=" O VAL F 89 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N LEU B 57 " --> pdb=" O MET B 61 " (cutoff:3.500A) removed outlier: 7.121A pdb=" N MET B 61 " --> pdb=" O LEU B 57 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA E 94 " --> pdb=" O LEU E 60 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N THR A 63 " --> pdb=" O ILE A 55 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N LEU A 57 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N MET A 61 " --> pdb=" O LEU A 57 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N GLU D 70 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ILE D 71 " --> pdb=" O THR D 115 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU D 45 " --> pdb=" O PHE D 114 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ILE I 190 " --> pdb=" O ASN I 185 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A' and resid 87 through 90 Processing sheet with id=AE2, first strand: chain 'A' and resid 164 through 167 removed outlier: 4.096A pdb=" N GLY A 154 " --> pdb=" O ILE A 166 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 146 through 147 removed outlier: 6.497A pdb=" N GLU A 193 " --> pdb=" O THR A 177 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 219 through 221 removed outlier: 4.077A pdb=" N ARG A 391 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N VAL A 271 " --> pdb=" O SER A 345 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N MET A 347 " --> pdb=" O VAL A 271 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ILE A 273 " --> pdb=" O MET A 347 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'A' and resid 219 through 221 removed outlier: 4.077A pdb=" N ARG A 391 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N THR A 246 " --> pdb=" O GLY A 408 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 295 through 297 Processing sheet with id=AE7, first strand: chain 'B' and resid 87 through 90 Processing sheet with id=AE8, first strand: chain 'B' and resid 98 through 99 removed outlier: 6.297A pdb=" N ILE B 272 " --> pdb=" O ALA B 310 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N VAL B 312 " --> pdb=" O ILE B 272 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N TYR B 274 " --> pdb=" O VAL B 312 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N VAL B 344 " --> pdb=" O SER B 405 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ARG B 391 " --> pdb=" O LEU B 221 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'B' and resid 163 through 167 removed outlier: 4.010A pdb=" N GLY B 154 " --> pdb=" O ILE B 166 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N GLU B 134 " --> pdb=" O ASN B 157 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'B' and resid 146 through 147 removed outlier: 6.384A pdb=" N GLU B 193 " --> pdb=" O THR B 177 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'B' and resid 409 through 410 removed outlier: 7.407A pdb=" N VAL B 410 " --> pdb=" O THR B 246 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N ILE B 248 " --> pdb=" O VAL B 410 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'B' and resid 295 through 297 Processing sheet with id=AF4, first strand: chain 'C' and resid 87 through 90 Processing sheet with id=AF5, first strand: chain 'C' and resid 98 through 99 removed outlier: 6.325A pdb=" N PHE C 99 " --> pdb=" O ALA C 313 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ILE C 273 " --> pdb=" O SER C 345 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA C 348 " --> pdb=" O VAL C 407 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N ARG C 391 " --> pdb=" O LEU C 221 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 98 through 99 removed outlier: 6.325A pdb=" N PHE C 99 " --> pdb=" O ALA C 313 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ILE C 273 " --> pdb=" O SER C 345 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ALA C 348 " --> pdb=" O VAL C 407 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 164 through 167 removed outlier: 3.979A pdb=" N GLY C 154 " --> pdb=" O ILE C 166 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 146 through 147 removed outlier: 6.507A pdb=" N GLU C 193 " --> pdb=" O THR C 177 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'D' and resid 120 through 123 Processing sheet with id=AG1, first strand: chain 'D' and resid 130 through 133 removed outlier: 6.763A pdb=" N ARG D 130 " --> pdb=" O LEU D 259 " (cutoff:3.500A) removed outlier: 8.071A pdb=" N LEU D 261 " --> pdb=" O ARG D 130 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N PHE D 132 " --> pdb=" O LEU D 261 " (cutoff:3.500A) removed outlier: 8.042A pdb=" N LEU D 263 " --> pdb=" O PHE D 132 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N ALA D 228 " --> pdb=" O LEU D 294 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N ILE D 296 " --> pdb=" O ALA D 228 " (cutoff:3.500A) removed outlier: 6.405A pdb=" N VAL D 230 " --> pdb=" O ILE D 296 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'D' and resid 163 through 164 removed outlier: 4.021A pdb=" N ARG D 340 " --> pdb=" O ILE D 164 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 169 through 170 removed outlier: 4.603A pdb=" N ILE D 183 " --> pdb=" O ILE D 170 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'D' and resid 191 through 193 removed outlier: 6.493A pdb=" N ILE D 191 " --> pdb=" O LEU D 354 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'E' and resid 120 through 123 Processing sheet with id=AG6, first strand: chain 'E' and resid 131 through 133 removed outlier: 8.721A pdb=" N CYS E 258 " --> pdb=" O PHE E 227 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N ILE E 229 " --> pdb=" O CYS E 258 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N PHE E 260 " --> pdb=" O ILE E 229 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N PHE E 231 " --> pdb=" O PHE E 260 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N ASN E 262 " --> pdb=" O PHE E 231 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N ALA E 233 " --> pdb=" O ASN E 262 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N ALA E 228 " --> pdb=" O LEU E 294 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N ILE E 296 " --> pdb=" O ALA E 228 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N VAL E 230 " --> pdb=" O ILE E 296 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N THR E 298 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ALA E 232 " --> pdb=" O THR E 298 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N ARG E 340 " --> pdb=" O ILE E 164 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'E' and resid 170 through 171 Processing sheet with id=AG8, first strand: chain 'E' and resid 191 through 194 removed outlier: 6.201A pdb=" N ILE E 191 " --> pdb=" O LEU E 354 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N MET E 356 " --> pdb=" O ILE E 191 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N SER E 193 " --> pdb=" O MET E 356 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG8 Processing sheet with id=AG9, first strand: chain 'F' and resid 120 through 123 Processing sheet with id=AH1, first strand: chain 'F' and resid 131 through 133 removed outlier: 6.630A pdb=" N PHE F 132 " --> pdb=" O LEU F 261 " (cutoff:3.500A) removed outlier: 8.218A pdb=" N LEU F 263 " --> pdb=" O PHE F 132 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU F 297 " --> pdb=" O ILE F 351 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'F' and resid 163 through 164 removed outlier: 4.408A pdb=" N ARG F 340 " --> pdb=" O ILE F 164 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'F' and resid 183 through 184 removed outlier: 4.364A pdb=" N ILE F 183 " --> pdb=" O ILE F 170 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'F' and resid 192 through 193 Processing sheet with id=AH5, first strand: chain 'F' and resid 375 through 376 Processing sheet with id=AH6, first strand: chain 'G' and resid 34 through 37 removed outlier: 3.529A pdb=" N VAL G 34 " --> pdb=" O GLN G 322 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'G' and resid 214 through 218 removed outlier: 5.774A pdb=" N VAL G 215 " --> pdb=" O ASN G 226 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N ASN G 226 " --> pdb=" O VAL G 215 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'H' and resid 93 through 99 Processing sheet with id=AH9, first strand: chain 'L' and resid 36 through 38 removed outlier: 8.520A pdb=" N LEU L 37 " --> pdb=" O ILE L 8 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N VAL L 10 " --> pdb=" O LEU L 37 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N ALA L 9 " --> pdb=" O LEU L 65 " (cutoff:3.500A) removed outlier: 8.443A pdb=" N ASN L 67 " --> pdb=" O ALA L 9 " (cutoff:3.500A) removed outlier: 8.167A pdb=" N ILE L 11 " --> pdb=" O ASN L 67 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ILE L 64 " --> pdb=" O LEU L 89 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE L 91 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N ILE L 66 " --> pdb=" O ILE L 91 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH9 Processing sheet with id=AI1, first strand: chain 'a' and resid 36 through 37 removed outlier: 3.759A pdb=" N ILE a 320 " --> pdb=" O ASN a 311 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N ASN a 311 " --> pdb=" O ILE a 320 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'a' and resid 36 through 37 removed outlier: 3.530A pdb=" N PHE a 16 " --> pdb=" O ILE a 351 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE a 351 " --> pdb=" O PHE a 16 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'a' and resid 197 through 202 removed outlier: 4.411A pdb=" N LYS a 217 " --> pdb=" O ILE a 202 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'a' and resid 207 through 208 removed outlier: 3.689A pdb=" N ASP a 213 " --> pdb=" O ASP a 208 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'a' and resid 362 through 363 7370 hydrogen bonds defined for protein. 21165 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: 67.17 Time building geometry restraints manager: 14.58 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 10472 1.30 - 1.43: 15374 1.43 - 1.55: 37004 1.55 - 1.68: 3 1.68 - 1.81: 606 Bond restraints: 63459 Sorted by residual: bond pdb=" N PRO E 391 " pdb=" CA PRO E 391 " ideal model delta sigma weight residual 1.469 1.532 -0.063 7.40e-03 1.83e+04 7.28e+01 bond pdb=" C TYR D 504 " pdb=" N PRO D 505 " ideal model delta sigma weight residual 1.337 1.406 -0.070 1.06e-02 8.90e+03 4.34e+01 bond pdb=" C PRO H 107 " pdb=" O PRO H 107 " ideal model delta sigma weight residual 1.233 1.171 0.062 9.60e-03 1.09e+04 4.22e+01 bond pdb=" N PRO D 352 " pdb=" CA PRO D 352 " ideal model delta sigma weight residual 1.466 1.539 -0.073 1.24e-02 6.50e+03 3.42e+01 bond pdb=" N PRO E 396 " pdb=" CA PRO E 396 " ideal model delta sigma weight residual 1.469 1.539 -0.070 1.25e-02 6.40e+03 3.17e+01 ... (remaining 63454 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.13: 81928 2.13 - 4.26: 3766 4.26 - 6.39: 304 6.39 - 8.52: 60 8.52 - 10.65: 16 Bond angle restraints: 86074 Sorted by residual: angle pdb=" C ILE E 189 " pdb=" N PRO E 190 " pdb=" CA PRO E 190 " ideal model delta sigma weight residual 119.85 129.31 -9.46 1.01e+00 9.80e-01 8.77e+01 angle pdb=" C ARG C 215 " pdb=" N PRO C 216 " pdb=" CA PRO C 216 " ideal model delta sigma weight residual 119.76 129.26 -9.50 1.03e+00 9.43e-01 8.51e+01 angle pdb=" C SER A 411 " pdb=" N PRO A 412 " pdb=" CA PRO A 412 " ideal model delta sigma weight residual 120.38 129.09 -8.71 1.03e+00 9.43e-01 7.15e+01 angle pdb=" N GLN d 171 " pdb=" CA GLN d 171 " pdb=" C GLN d 171 " ideal model delta sigma weight residual 111.28 102.51 8.77 1.09e+00 8.42e-01 6.48e+01 angle pdb=" C LEU E 395 " pdb=" N PRO E 396 " pdb=" CA PRO E 396 " ideal model delta sigma weight residual 120.04 128.52 -8.48 1.08e+00 8.57e-01 6.16e+01 ... (remaining 86069 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.68: 37250 23.68 - 47.36: 691 47.36 - 71.04: 159 71.04 - 94.72: 55 94.72 - 118.41: 2 Dihedral angle restraints: 38157 sinusoidal: 13835 harmonic: 24322 Sorted by residual: dihedral pdb=" C5' ADP C 701 " pdb=" O5' ADP C 701 " pdb=" PA ADP C 701 " pdb=" O2A ADP C 701 " ideal model delta sinusoidal sigma weight residual -60.00 -178.40 118.41 1 2.00e+01 2.50e-03 3.54e+01 dihedral pdb=" O2A ADP C 701 " pdb=" O3A ADP C 701 " pdb=" PA ADP C 701 " pdb=" PB ADP C 701 " ideal model delta sinusoidal sigma weight residual -60.00 38.48 -98.48 1 2.00e+01 2.50e-03 2.75e+01 dihedral pdb=" CA ILE F 406 " pdb=" C ILE F 406 " pdb=" N GLY F 407 " pdb=" CA GLY F 407 " ideal model delta harmonic sigma weight residual 180.00 154.86 25.14 0 5.00e+00 4.00e-02 2.53e+01 ... (remaining 38154 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 7593 0.080 - 0.159: 2211 0.159 - 0.239: 217 0.239 - 0.318: 18 0.318 - 0.398: 1 Chirality restraints: 10040 Sorted by residual: chirality pdb=" CA GLU a 30 " pdb=" N GLU a 30 " pdb=" C GLU a 30 " pdb=" CB GLU a 30 " both_signs ideal model delta sigma weight residual False 2.51 2.91 -0.40 2.00e-01 2.50e+01 3.96e+00 chirality pdb=" CA TYR n 68 " pdb=" N TYR n 68 " pdb=" C TYR n 68 " pdb=" CB TYR n 68 " both_signs ideal model delta sigma weight residual False 2.51 2.81 -0.30 2.00e-01 2.50e+01 2.24e+00 chirality pdb=" CA LEU M 69 " pdb=" N LEU M 69 " pdb=" C LEU M 69 " pdb=" CB LEU M 69 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.15e+00 ... (remaining 10037 not shown) Planarity restraints: 11108 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU o 86 " 0.023 2.00e-02 2.50e+03 4.58e-02 2.10e+01 pdb=" C LEU o 86 " -0.079 2.00e-02 2.50e+03 pdb=" O LEU o 86 " 0.029 2.00e-02 2.50e+03 pdb=" N TYR o 87 " 0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP G 236 " -0.022 2.00e-02 2.50e+03 4.40e-02 1.93e+01 pdb=" C ASP G 236 " 0.076 2.00e-02 2.50e+03 pdb=" O ASP G 236 " -0.029 2.00e-02 2.50e+03 pdb=" N PHE G 237 " -0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN k 7 " -0.022 2.00e-02 2.50e+03 4.26e-02 1.82e+01 pdb=" C ASN k 7 " 0.074 2.00e-02 2.50e+03 pdb=" O ASN k 7 " -0.028 2.00e-02 2.50e+03 pdb=" N PRO k 8 " -0.024 2.00e-02 2.50e+03 ... (remaining 11105 not shown) Histogram of nonbonded interaction distances: 1.81 - 2.43: 21 2.43 - 3.05: 42560 3.05 - 3.66: 95316 3.66 - 4.28: 144211 4.28 - 4.90: 236036 Nonbonded interactions: 518144 Sorted by model distance: nonbonded pdb=" OG1 THR C 257 " pdb="MG MG C 702 " model vdw 1.809 2.170 nonbonded pdb=" OG SER b 136 " pdb=" O GLN b 197 " model vdw 2.305 3.040 nonbonded pdb=" NZ LYS H 55 " pdb=" OD2 ASP L 99 " model vdw 2.319 3.120 nonbonded pdb=" O ILE a 175 " pdb=" N SER a 218 " model vdw 2.370 3.120 nonbonded pdb=" O HIS G 23 " pdb=" N THR G 27 " model vdw 2.371 3.120 ... (remaining 518139 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = (chain 'C' and resid 17 through 616) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'I' selection = (chain 'J' and ((resid 2 through 66 and (name N or name CA or name C or name O o \ r name CB )) or resid 67 through 226)) selection = (chain 'K' and ((resid 2 through 66 and (name N or name CA or name C or name O o \ r name CB )) or resid 67 through 226)) } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' } ncs_group { reference = (chain 'Q' and resid 12 through 218) selection = (chain 'R' and resid 12 through 218) selection = (chain 'S' and resid 12 through 218) } ncs_group { reference = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' } 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: 2.500 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 1.960 Check model and map are aligned: 0.370 Set scattering table: 0.430 Process input model: 168.440 Find NCS groups from input model: 1.680 Set up NCS constraints: 0.470 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: 0.020 Load rotamer database and sin/cos tables:2.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 178.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7240 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 : 0.009 0.115 63459 Z= 0.595 Angle : 0.952 10.648 86074 Z= 0.696 Chirality : 0.063 0.398 10040 Planarity : 0.005 0.046 11108 Dihedral : 10.959 118.405 22533 Min Nonbonded Distance : 1.809 Molprobity Statistics. All-atom Clashscore : 2.38 Ramachandran Plot: Outliers : 0.27 % Allowed : 2.57 % Favored : 97.16 % Rotamer: Outliers : 0.30 % Allowed : 1.21 % Favored : 98.49 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.09), residues: 8372 helix: 1.03 (0.07), residues: 4873 sheet: -0.21 (0.18), residues: 760 loop : -0.35 (0.12), residues: 2739 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP A 450 HIS 0.003 0.000 HIS E 199 PHE 0.011 0.000 PHE d 96 TYR 0.015 0.001 TYR F 389 ARG 0.003 0.000 ARG F 208 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2272 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 2254 time to evaluate : 5.587 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: 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: 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 61 MET cc_start: 0.9001 (mtp) cc_final: 0.8565 (mtm) REVERT: A 95 MET cc_start: 0.8343 (mmm) cc_final: 0.8062 (tpp) REVERT: A 100 ASP cc_start: 0.8662 (t0) cc_final: 0.8391 (t0) REVERT: A 116 ILE cc_start: 0.9086 (pt) cc_final: 0.8581 (mm) REVERT: A 147 ILE cc_start: 0.9619 (pt) cc_final: 0.9408 (mm) REVERT: A 167 MET cc_start: 0.8781 (mtm) cc_final: 0.8508 (mtt) REVERT: A 205 MET cc_start: 0.9134 (mtm) cc_final: 0.8922 (mtm) REVERT: A 245 THR cc_start: 0.9260 (m) cc_final: 0.8993 (p) REVERT: A 291 PHE cc_start: 0.9058 (t80) cc_final: 0.8770 (t80) REVERT: A 306 MET cc_start: 0.8775 (ptm) cc_final: 0.8195 (ppp) REVERT: A 318 MET cc_start: 0.8990 (mmm) cc_final: 0.8073 (mpp) REVERT: A 331 ILE cc_start: 0.9689 (tp) cc_final: 0.9445 (tp) REVERT: A 345 SER cc_start: 0.9695 (t) cc_final: 0.9466 (p) REVERT: A 346 MET cc_start: 0.9016 (ttt) cc_final: 0.8289 (tmm) REVERT: A 362 SER cc_start: 0.9614 (t) cc_final: 0.9377 (p) REVERT: A 472 PHE cc_start: 0.8690 (t80) cc_final: 0.7886 (t80) REVERT: A 541 LEU cc_start: 0.9739 (tp) cc_final: 0.9512 (tp) REVERT: A 545 ILE cc_start: 0.9805 (mt) cc_final: 0.9569 (mt) REVERT: A 604 LEU cc_start: 0.9025 (mp) cc_final: 0.8653 (tp) REVERT: B 53 GLU cc_start: 0.8953 (pt0) cc_final: 0.8018 (pt0) REVERT: B 61 MET cc_start: 0.9180 (mtp) cc_final: 0.8751 (mmm) REVERT: B 168 LEU cc_start: 0.9255 (tp) cc_final: 0.9049 (tp) REVERT: B 203 LEU cc_start: 0.9022 (mt) cc_final: 0.8742 (pp) REVERT: B 254 CYS cc_start: 0.7754 (p) cc_final: 0.7239 (p) REVERT: B 318 MET cc_start: 0.8889 (mmm) cc_final: 0.8525 (mmm) REVERT: B 324 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8925 (tm-30) REVERT: B 346 MET cc_start: 0.9035 (ttp) cc_final: 0.8752 (ttp) REVERT: B 349 ASP cc_start: 0.8064 (t0) cc_final: 0.7711 (t0) REVERT: B 356 GLU cc_start: 0.9317 (tp30) cc_final: 0.8386 (tp30) REVERT: B 387 GLU cc_start: 0.8506 (tp30) cc_final: 0.8106 (tm-30) REVERT: B 422 THR cc_start: 0.9224 (m) cc_final: 0.8741 (m) REVERT: B 450 TRP cc_start: 0.5566 (m-10) cc_final: 0.5271 (m-10) REVERT: B 458 MET cc_start: 0.8797 (mtp) cc_final: 0.8362 (mtt) REVERT: B 544 MET cc_start: 0.9286 (mtt) cc_final: 0.8965 (mmm) REVERT: B 584 MET cc_start: 0.8948 (mtm) cc_final: 0.6955 (mtp) REVERT: C 50 LEU cc_start: 0.9500 (mt) cc_final: 0.9287 (mt) REVERT: C 95 MET cc_start: 0.8733 (mmm) cc_final: 0.7725 (mmt) REVERT: C 108 ASP cc_start: 0.9332 (m-30) cc_final: 0.9047 (t70) REVERT: C 162 ILE cc_start: 0.9376 (mm) cc_final: 0.9153 (mm) REVERT: C 166 ILE cc_start: 0.9479 (mm) cc_final: 0.9202 (tp) REVERT: C 173 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.7325 (pmt100) REVERT: C 231 GLN cc_start: 0.9174 (mm-40) cc_final: 0.8840 (mm-40) REVERT: C 232 ARG cc_start: 0.8500 (mtt90) cc_final: 0.8115 (mtm-85) REVERT: C 254 CYS cc_start: 0.9037 (m) cc_final: 0.8489 (m) REVERT: C 296 MET cc_start: 0.8554 (ttt) cc_final: 0.8305 (ttm) REVERT: C 318 MET cc_start: 0.9253 (mtt) cc_final: 0.8606 (mtp) REVERT: C 360 GLU cc_start: 0.9173 (tt0) cc_final: 0.8805 (tm-30) REVERT: C 487 GLU cc_start: 0.9383 (tp30) cc_final: 0.8821 (tm-30) REVERT: C 523 ASN cc_start: 0.9252 (t0) cc_final: 0.9025 (t0) REVERT: C 540 MET cc_start: 0.9095 (ptm) cc_final: 0.8862 (ptm) REVERT: C 541 LEU cc_start: 0.9773 (tp) cc_final: 0.9538 (tt) REVERT: C 550 MET cc_start: 0.9205 (mtm) cc_final: 0.8155 (mtt) REVERT: C 573 HIS cc_start: 0.8878 (t70) cc_final: 0.8637 (t-170) REVERT: C 608 MET cc_start: 0.9415 (mtm) cc_final: 0.9144 (ttt) REVERT: D 51 SER cc_start: 0.9048 (t) cc_final: 0.8811 (p) REVERT: D 113 GLU cc_start: 0.8799 (tt0) cc_final: 0.8340 (tm-30) REVERT: D 114 PHE cc_start: 0.9283 (m-80) cc_final: 0.8496 (m-80) REVERT: D 128 LEU cc_start: 0.9209 (mt) cc_final: 0.8999 (pt) REVERT: D 159 ASN cc_start: 0.8840 (t0) cc_final: 0.7982 (p0) REVERT: D 162 CYS cc_start: 0.7722 (p) cc_final: 0.6297 (p) REVERT: D 234 MET cc_start: 0.8041 (mtm) cc_final: 0.7561 (mtm) REVERT: D 238 MET cc_start: 0.9000 (tpp) cc_final: 0.8372 (tpt) REVERT: D 250 GLU cc_start: 0.9286 (mt-10) cc_final: 0.8933 (tm-30) REVERT: D 262 ASN cc_start: 0.8684 (t0) cc_final: 0.8461 (t0) REVERT: D 268 THR cc_start: 0.8819 (p) cc_final: 0.8477 (t) REVERT: D 300 MET cc_start: 0.9441 (mmm) cc_final: 0.9238 (mmp) REVERT: D 410 MET cc_start: 0.8655 (mtt) cc_final: 0.8357 (mtm) REVERT: E 88 GLU cc_start: 0.8570 (tt0) cc_final: 0.8335 (tm-30) REVERT: E 90 SER cc_start: 0.9282 (t) cc_final: 0.8547 (p) REVERT: E 127 MET cc_start: 0.8912 (ptm) cc_final: 0.8558 (ptm) REVERT: E 180 MET cc_start: 0.8828 (mmm) cc_final: 0.8563 (mmm) REVERT: E 183 ILE cc_start: 0.9584 (mt) cc_final: 0.9299 (pt) REVERT: E 234 MET cc_start: 0.8808 (mpp) cc_final: 0.7869 (mpp) REVERT: E 238 MET cc_start: 0.9108 (tpt) cc_final: 0.8836 (tpp) REVERT: E 298 THR cc_start: 0.8902 (m) cc_final: 0.8547 (m) REVERT: E 353 ILE cc_start: 0.9334 (mt) cc_final: 0.9054 (mm) REVERT: E 355 THR cc_start: 0.8669 (m) cc_final: 0.8430 (p) REVERT: E 361 ILE cc_start: 0.9145 (tp) cc_final: 0.8878 (tp) REVERT: E 402 MET cc_start: 0.8563 (ttt) cc_final: 0.8276 (ttt) REVERT: E 484 LEU cc_start: 0.9243 (mt) cc_final: 0.9023 (mt) REVERT: F 87 LEU cc_start: 0.8917 (mt) cc_final: 0.8568 (mp) REVERT: F 88 GLU cc_start: 0.8687 (tt0) cc_final: 0.8415 (tm-30) REVERT: F 113 GLU cc_start: 0.9327 (pt0) cc_final: 0.9009 (pp20) REVERT: F 127 MET cc_start: 0.9217 (mtp) cc_final: 0.8890 (mtp) REVERT: F 159 ASN cc_start: 0.8676 (t0) cc_final: 0.8457 (t0) REVERT: F 180 MET cc_start: 0.8377 (mtp) cc_final: 0.8092 (mmm) REVERT: F 231 PHE cc_start: 0.8409 (t80) cc_final: 0.8042 (t80) REVERT: F 262 ASN cc_start: 0.8288 (t0) cc_final: 0.7571 (t0) REVERT: F 288 GLN cc_start: 0.9383 (mt0) cc_final: 0.8635 (mt0) REVERT: F 316 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8583 (mm-30) REVERT: F 360 ASP cc_start: 0.8631 (t0) cc_final: 0.8270 (t0) REVERT: F 417 ASP cc_start: 0.8995 (m-30) cc_final: 0.8771 (m-30) REVERT: H 78 ASP cc_start: 0.7532 (t0) cc_final: 0.7231 (t0) REVERT: H 137 ASN cc_start: 0.8345 (m-40) cc_final: 0.7978 (m-40) REVERT: H 187 ILE cc_start: 0.9599 (mt) cc_final: 0.9277 (mt) REVERT: H 192 ASP cc_start: 0.9144 (m-30) cc_final: 0.8560 (t0) REVERT: H 197 GLU cc_start: 0.8021 (pt0) cc_final: 0.7565 (pt0) REVERT: I 129 GLU cc_start: 0.9203 (mm-30) cc_final: 0.8641 (mm-30) REVERT: I 164 ASP cc_start: 0.8848 (t0) cc_final: 0.8585 (t0) REVERT: I 198 SER cc_start: 0.9633 (m) cc_final: 0.8814 (p) REVERT: I 201 ASP cc_start: 0.9429 (m-30) cc_final: 0.9220 (p0) REVERT: J 88 ASP cc_start: 0.9282 (t70) cc_final: 0.8952 (t0) REVERT: J 92 THR cc_start: 0.9722 (m) cc_final: 0.9376 (p) REVERT: J 119 LEU cc_start: 0.9767 (mt) cc_final: 0.9548 (tp) REVERT: J 177 ILE cc_start: 0.9813 (mm) cc_final: 0.9337 (mm) REVERT: J 196 LEU cc_start: 0.9447 (tp) cc_final: 0.9189 (mt) REVERT: J 210 GLU cc_start: 0.9216 (mt-10) cc_final: 0.8666 (mp0) REVERT: K 93 ASP cc_start: 0.9480 (m-30) cc_final: 0.9195 (m-30) REVERT: K 97 GLU cc_start: 0.9471 (tp30) cc_final: 0.9193 (tp30) REVERT: K 124 LEU cc_start: 0.9770 (mt) cc_final: 0.9570 (mm) REVERT: K 132 MET cc_start: 0.8332 (mmt) cc_final: 0.7950 (mmm) REVERT: K 175 GLU cc_start: 0.9314 (mp0) cc_final: 0.8712 (mm-30) REVERT: L 31 ASN cc_start: 0.8249 (p0) cc_final: 0.7952 (p0) REVERT: L 89 LEU cc_start: 0.8937 (mt) cc_final: 0.8451 (mt) REVERT: L 98 TYR cc_start: 0.6814 (t80) cc_final: 0.6135 (t80) REVERT: N 100 LEU cc_start: 0.9637 (mt) cc_final: 0.9389 (mm) REVERT: N 107 ARG cc_start: 0.8488 (mtt180) cc_final: 0.8269 (mmm-85) REVERT: O 96 LEU cc_start: 0.9662 (mt) cc_final: 0.9418 (tt) REVERT: O 103 VAL cc_start: 0.9831 (t) cc_final: 0.9548 (t) REVERT: Q 32 CYS cc_start: 0.9405 (m) cc_final: 0.8909 (m) REVERT: Q 42 LEU cc_start: 0.9631 (mt) cc_final: 0.9332 (mp) REVERT: Q 129 LYS cc_start: 0.9567 (mttt) cc_final: 0.9123 (mmmt) REVERT: Q 231 ASP cc_start: 0.8972 (m-30) cc_final: 0.8634 (m-30) REVERT: R 13 LEU cc_start: 0.9377 (mt) cc_final: 0.9138 (mt) REVERT: R 78 LEU cc_start: 0.9546 (tp) cc_final: 0.9213 (pt) REVERT: R 109 GLU cc_start: 0.9426 (mt-10) cc_final: 0.9161 (mm-30) REVERT: R 125 ASP cc_start: 0.9250 (m-30) cc_final: 0.8911 (p0) REVERT: R 130 LEU cc_start: 0.9562 (mt) cc_final: 0.9145 (tp) REVERT: R 156 THR cc_start: 0.9636 (m) cc_final: 0.8948 (m) REVERT: R 169 THR cc_start: 0.7814 (p) cc_final: 0.5866 (p) REVERT: R 170 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8395 (mp0) REVERT: R 194 ASP cc_start: 0.9409 (m-30) cc_final: 0.9118 (p0) REVERT: S 10 MET cc_start: 0.8139 (ttm) cc_final: 0.7918 (ttm) REVERT: S 17 GLN cc_start: 0.8914 (tp40) cc_final: 0.8504 (tp40) REVERT: S 51 ASP cc_start: 0.8846 (p0) cc_final: 0.8424 (p0) REVERT: S 188 MET cc_start: 0.9022 (tpp) cc_final: 0.8661 (tpp) REVERT: S 192 LYS cc_start: 0.9388 (mttt) cc_final: 0.8948 (mtpp) REVERT: S 200 PHE cc_start: 0.9370 (t80) cc_final: 0.9134 (t80) REVERT: a 375 GLN cc_start: 0.8303 (tp40) cc_final: 0.8092 (tp-100) REVERT: a 379 ASP cc_start: 0.7687 (m-30) cc_final: 0.7033 (m-30) REVERT: a 453 MET cc_start: 0.7175 (mtm) cc_final: 0.6974 (mtm) REVERT: a 533 LEU cc_start: 0.9109 (tp) cc_final: 0.8812 (tt) REVERT: a 549 MET cc_start: 0.7952 (mtp) cc_final: 0.6080 (mtp) REVERT: a 594 LYS cc_start: 0.7980 (tttp) cc_final: 0.7637 (ttmt) REVERT: a 641 ILE cc_start: 0.8905 (mm) cc_final: 0.8635 (mm) REVERT: a 741 ARG cc_start: 0.8583 (mtt180) cc_final: 0.7900 (mtp180) REVERT: b 36 ASP cc_start: 0.7675 (t0) cc_final: 0.7201 (p0) REVERT: b 153 VAL cc_start: 0.8968 (t) cc_final: 0.8720 (p) REVERT: d 78 MET cc_start: 0.8782 (ptm) cc_final: 0.8309 (ptp) REVERT: d 149 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8581 (tt0) REVERT: d 221 PHE cc_start: 0.8155 (m-80) cc_final: 0.7939 (m-10) REVERT: d 224 THR cc_start: 0.8778 (m) cc_final: 0.8334 (p) REVERT: d 321 LEU cc_start: 0.8799 (mt) cc_final: 0.8508 (mt) REVERT: g 13 PHE cc_start: 0.8363 (t80) cc_final: 0.7741 (t80) REVERT: g 26 SER cc_start: 0.8226 (m) cc_final: 0.7979 (p) REVERT: g 32 TYR cc_start: 0.7985 (t80) cc_final: 0.7199 (t80) REVERT: h 13 PHE cc_start: 0.8072 (t80) cc_final: 0.7415 (t80) REVERT: h 32 TYR cc_start: 0.7831 (t80) cc_final: 0.7362 (t80) REVERT: h 53 MET cc_start: 0.7805 (mmp) cc_final: 0.7578 (pmm) REVERT: h 112 ILE cc_start: 0.8837 (mm) cc_final: 0.8612 (mm) REVERT: h 121 THR cc_start: 0.8336 (m) cc_final: 0.6623 (m) REVERT: i 32 TYR cc_start: 0.8997 (t80) cc_final: 0.8663 (t80) REVERT: i 112 ILE cc_start: 0.9447 (mt) cc_final: 0.9138 (mm) REVERT: j 37 SER cc_start: 0.8620 (m) cc_final: 0.8409 (p) REVERT: j 52 ILE cc_start: 0.8147 (tt) cc_final: 0.7878 (mt) REVERT: j 102 SER cc_start: 0.8904 (m) cc_final: 0.8597 (p) REVERT: j 121 THR cc_start: 0.8395 (m) cc_final: 0.7353 (m) REVERT: j 139 GLU cc_start: 0.8057 (tm-30) cc_final: 0.7672 (tm-30) REVERT: k 61 MET cc_start: 0.8434 (mmp) cc_final: 0.8048 (mmt) REVERT: l 121 THR cc_start: 0.8503 (m) cc_final: 0.8203 (p) REVERT: m 25 PHE cc_start: 0.7589 (m-80) cc_final: 0.7222 (m-80) REVERT: m 61 MET cc_start: 0.7227 (OUTLIER) cc_final: 0.6864 (mtt) REVERT: m 121 THR cc_start: 0.7858 (m) cc_final: 0.6746 (p) REVERT: n 68 TYR cc_start: 0.8023 (m-10) cc_final: 0.7461 (m-80) REVERT: p 328 ILE cc_start: 0.9527 (mt) cc_final: 0.9248 (tt) outliers start: 18 outliers final: 4 residues processed: 2260 average time/residue: 0.6016 time to fit residues: 2285.1791 Evaluate side-chains 1298 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 1292 time to evaluate : 5.584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain m residue 61 MET Chi-restraints excluded: chain n residue 139 GLU Chi-restraints excluded: chain o residue 139 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 706 optimal weight: 10.0000 chunk 634 optimal weight: 1.9990 chunk 352 optimal weight: 3.9990 chunk 216 optimal weight: 1.9990 chunk 427 optimal weight: 0.8980 chunk 338 optimal weight: 50.0000 chunk 656 optimal weight: 2.9990 chunk 253 optimal weight: 0.9980 chunk 398 optimal weight: 10.0000 chunk 488 optimal weight: 0.9980 chunk 760 optimal weight: 7.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 261 GLN B 573 HIS ** C 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 261 GLN D 161 GLN D 456 GLN E 181 ASN ** E 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 205 GLN F 85 GLN ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 16 GLN H 27 GLN ** H 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 137 ASN K 67 GLN ** L 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 57 ASN L 82 GLN ** M 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 17 GLN ** a 807 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 128 HIS ** c 438 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 302 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 338 GLN k 92 GLN ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 7 ASN p 330 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7390 moved from start: 0.3295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 63459 Z= 0.259 Angle : 0.750 12.074 86074 Z= 0.389 Chirality : 0.046 0.252 10040 Planarity : 0.005 0.064 11108 Dihedral : 4.790 108.406 9075 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 12.65 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.01 % Favored : 97.98 % Rotamer: Outliers : 2.10 % Allowed : 12.40 % Favored : 85.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.65 (0.09), residues: 8372 helix: 2.00 (0.07), residues: 4931 sheet: 0.09 (0.19), residues: 665 loop : -0.24 (0.12), residues: 2776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP e 52 HIS 0.007 0.001 HIS E 363 PHE 0.042 0.002 PHE f 33 TYR 0.054 0.002 TYR b 70 ARG 0.009 0.001 ARG F 120 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1602 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 1474 time to evaluate : 5.591 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: 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 33 ASP cc_start: 0.8685 (t0) cc_final: 0.8381 (t70) REVERT: A 39 MET cc_start: 0.8122 (ttm) cc_final: 0.7716 (tpp) REVERT: A 57 LEU cc_start: 0.9392 (mp) cc_final: 0.9121 (mp) REVERT: A 100 ASP cc_start: 0.8799 (t0) cc_final: 0.8473 (t0) REVERT: A 171 ARG cc_start: 0.8371 (ptp-110) cc_final: 0.8066 (mtt90) REVERT: A 306 MET cc_start: 0.8802 (ptm) cc_final: 0.8336 (ppp) REVERT: A 346 MET cc_start: 0.8901 (ttt) cc_final: 0.8669 (ttt) REVERT: A 347 MET cc_start: 0.7872 (tpp) cc_final: 0.7630 (tpp) REVERT: A 362 SER cc_start: 0.9711 (t) cc_final: 0.9360 (p) REVERT: A 425 THR cc_start: 0.9529 (m) cc_final: 0.9245 (p) REVERT: A 540 MET cc_start: 0.8902 (mtp) cc_final: 0.8624 (mtp) REVERT: A 541 LEU cc_start: 0.9735 (tp) cc_final: 0.9491 (tp) REVERT: A 596 LYS cc_start: 0.9426 (tttm) cc_final: 0.9153 (tppt) REVERT: A 604 LEU cc_start: 0.9254 (mp) cc_final: 0.9038 (mp) REVERT: A 608 MET cc_start: 0.9426 (ttm) cc_final: 0.8651 (ttt) REVERT: B 53 GLU cc_start: 0.9031 (pt0) cc_final: 0.8641 (pt0) REVERT: B 61 MET cc_start: 0.9213 (mtp) cc_final: 0.8882 (mmm) REVERT: B 95 MET cc_start: 0.8369 (tpp) cc_final: 0.7916 (tpp) REVERT: B 161 LEU cc_start: 0.9351 (tt) cc_final: 0.9143 (tp) REVERT: B 167 MET cc_start: 0.9183 (OUTLIER) cc_final: 0.8813 (mtt) REVERT: B 168 LEU cc_start: 0.9209 (tp) cc_final: 0.8963 (tp) REVERT: B 275 VAL cc_start: 0.9529 (t) cc_final: 0.9210 (p) REVERT: B 306 MET cc_start: 0.9176 (mmt) cc_final: 0.8792 (mmt) REVERT: B 387 GLU cc_start: 0.8785 (tp30) cc_final: 0.8224 (tm-30) REVERT: B 520 LEU cc_start: 0.9417 (mt) cc_final: 0.9139 (mp) REVERT: B 544 MET cc_start: 0.9435 (mtt) cc_final: 0.9068 (mmm) REVERT: B 584 MET cc_start: 0.8895 (mtm) cc_final: 0.7468 (mpp) REVERT: C 34 MET cc_start: 0.8927 (mmm) cc_final: 0.8661 (tpp) REVERT: C 58 GLU cc_start: 0.8828 (mt-10) cc_final: 0.8571 (mp0) REVERT: C 95 MET cc_start: 0.8708 (mmm) cc_final: 0.7868 (mmt) REVERT: C 166 ILE cc_start: 0.9548 (mm) cc_final: 0.9271 (tp) REVERT: C 173 ARG cc_start: 0.8249 (OUTLIER) cc_final: 0.7324 (pmt100) REVERT: C 192 LEU cc_start: 0.9394 (tt) cc_final: 0.9017 (tt) REVERT: C 231 GLN cc_start: 0.9211 (mm-40) cc_final: 0.8873 (mm-40) REVERT: C 235 ASP cc_start: 0.9168 (t70) cc_final: 0.8938 (t0) REVERT: C 254 CYS cc_start: 0.8957 (m) cc_final: 0.8535 (m) REVERT: C 296 MET cc_start: 0.8523 (ttt) cc_final: 0.8169 (ttm) REVERT: C 318 MET cc_start: 0.9219 (mtt) cc_final: 0.9004 (mtt) REVERT: C 346 MET cc_start: 0.9190 (ppp) cc_final: 0.8630 (tmm) REVERT: C 360 GLU cc_start: 0.9099 (tt0) cc_final: 0.8853 (tm-30) REVERT: C 367 GLU cc_start: 0.8579 (tp30) cc_final: 0.8231 (tp30) REVERT: C 368 MET cc_start: 0.9335 (mmm) cc_final: 0.8672 (tpp) REVERT: C 452 ILE cc_start: 0.9230 (mp) cc_final: 0.9000 (tt) REVERT: C 487 GLU cc_start: 0.9386 (tp30) cc_final: 0.9111 (tm-30) REVERT: C 491 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8498 (mm-30) REVERT: C 523 ASN cc_start: 0.9327 (t0) cc_final: 0.9112 (t0) REVERT: C 573 HIS cc_start: 0.8875 (t70) cc_final: 0.8489 (t70) REVERT: C 604 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8889 (mm) REVERT: C 608 MET cc_start: 0.9334 (mtm) cc_final: 0.8966 (mtp) REVERT: D 113 GLU cc_start: 0.8920 (tt0) cc_final: 0.8341 (tp30) REVERT: D 128 LEU cc_start: 0.9272 (mt) cc_final: 0.8947 (pt) REVERT: D 174 ILE cc_start: 0.9243 (mp) cc_final: 0.9033 (tp) REVERT: D 178 ASP cc_start: 0.8975 (m-30) cc_final: 0.8594 (m-30) REVERT: D 234 MET cc_start: 0.7959 (mtm) cc_final: 0.7459 (mtm) REVERT: D 238 MET cc_start: 0.8544 (tpp) cc_final: 0.8070 (tpt) REVERT: D 250 GLU cc_start: 0.9294 (mt-10) cc_final: 0.9069 (tm-30) REVERT: D 254 MET cc_start: 0.8248 (mmm) cc_final: 0.7981 (mmm) REVERT: D 268 THR cc_start: 0.8979 (p) cc_final: 0.8767 (t) REVERT: D 270 GLU cc_start: 0.9273 (tt0) cc_final: 0.8927 (tt0) REVERT: D 300 MET cc_start: 0.9527 (mmm) cc_final: 0.9017 (mmm) REVERT: D 305 GLU cc_start: 0.9118 (mt-10) cc_final: 0.8705 (mt-10) REVERT: D 316 GLU cc_start: 0.9052 (tp30) cc_final: 0.8799 (tp30) REVERT: D 358 ASN cc_start: 0.8856 (m-40) cc_final: 0.8413 (m110) REVERT: D 410 MET cc_start: 0.8609 (mtt) cc_final: 0.8174 (mtm) REVERT: D 430 LYS cc_start: 0.9643 (mmtt) cc_final: 0.9359 (tppt) REVERT: E 88 GLU cc_start: 0.8534 (tt0) cc_final: 0.8141 (tm-30) REVERT: E 90 SER cc_start: 0.9256 (t) cc_final: 0.8387 (p) REVERT: E 180 MET cc_start: 0.8596 (mmm) cc_final: 0.8348 (mmm) REVERT: E 183 ILE cc_start: 0.9595 (mt) cc_final: 0.9307 (pt) REVERT: E 187 GLN cc_start: 0.8922 (OUTLIER) cc_final: 0.8500 (tt0) REVERT: E 234 MET cc_start: 0.8762 (mpp) cc_final: 0.7964 (mpp) REVERT: E 293 VAL cc_start: 0.9618 (t) cc_final: 0.9254 (m) REVERT: E 333 THR cc_start: 0.8791 (m) cc_final: 0.8536 (p) REVERT: E 353 ILE cc_start: 0.9333 (mt) cc_final: 0.9094 (mm) REVERT: E 355 THR cc_start: 0.8994 (m) cc_final: 0.8690 (p) REVERT: E 371 TYR cc_start: 0.8696 (t80) cc_final: 0.8276 (t80) REVERT: E 402 MET cc_start: 0.8310 (ttt) cc_final: 0.7893 (ttt) REVERT: F 87 LEU cc_start: 0.9098 (mt) cc_final: 0.8704 (mp) REVERT: F 88 GLU cc_start: 0.8919 (tt0) cc_final: 0.8526 (tm-30) REVERT: F 127 MET cc_start: 0.9333 (mtp) cc_final: 0.8969 (mtp) REVERT: F 283 GLU cc_start: 0.9228 (mt-10) cc_final: 0.8792 (mt-10) REVERT: F 288 GLN cc_start: 0.9359 (mt0) cc_final: 0.8585 (mt0) REVERT: F 327 MET cc_start: 0.9337 (ttm) cc_final: 0.9085 (ttp) REVERT: F 333 THR cc_start: 0.9526 (m) cc_final: 0.9227 (p) REVERT: F 360 ASP cc_start: 0.8794 (t0) cc_final: 0.8204 (t0) REVERT: F 417 ASP cc_start: 0.9044 (m-30) cc_final: 0.8739 (m-30) REVERT: F 464 THR cc_start: 0.8414 (p) cc_final: 0.7910 (p) REVERT: F 494 ARG cc_start: 0.8644 (mmt90) cc_final: 0.8403 (mmm-85) REVERT: H 24 LYS cc_start: 0.9447 (tmmt) cc_final: 0.9218 (tmmt) REVERT: H 78 ASP cc_start: 0.7700 (t0) cc_final: 0.7385 (t0) REVERT: H 153 THR cc_start: 0.8388 (OUTLIER) cc_final: 0.8022 (p) REVERT: H 192 ASP cc_start: 0.9034 (m-30) cc_final: 0.8541 (t0) REVERT: I 68 LYS cc_start: 0.9526 (mttt) cc_final: 0.9321 (mttt) REVERT: I 76 MET cc_start: 0.9449 (mmp) cc_final: 0.9180 (mpp) REVERT: I 129 GLU cc_start: 0.9223 (mm-30) cc_final: 0.8773 (tp30) REVERT: I 132 MET cc_start: 0.8988 (mtt) cc_final: 0.8575 (mtt) REVERT: I 194 ASN cc_start: 0.9263 (t0) cc_final: 0.8606 (p0) REVERT: I 198 SER cc_start: 0.9580 (m) cc_final: 0.9370 (p) REVERT: J 129 GLU cc_start: 0.8340 (tt0) cc_final: 0.7978 (tt0) REVERT: J 193 SER cc_start: 0.9391 (m) cc_final: 0.9085 (p) REVERT: J 194 ASN cc_start: 0.8918 (t0) cc_final: 0.8426 (t0) REVERT: K 93 ASP cc_start: 0.9446 (m-30) cc_final: 0.9239 (m-30) REVERT: K 132 MET cc_start: 0.8154 (mmt) cc_final: 0.7419 (mmm) REVERT: K 175 GLU cc_start: 0.9271 (mp0) cc_final: 0.8708 (mm-30) REVERT: K 182 GLU cc_start: 0.7869 (tt0) cc_final: 0.7468 (tt0) REVERT: K 208 MET cc_start: 0.9351 (mtt) cc_final: 0.8709 (mtt) REVERT: L 28 LEU cc_start: 0.8387 (tp) cc_final: 0.7410 (tp) REVERT: L 31 ASN cc_start: 0.8503 (p0) cc_final: 0.8128 (p0) REVERT: L 46 ASN cc_start: 0.8640 (p0) cc_final: 0.7665 (p0) REVERT: L 108 ARG cc_start: 0.9090 (tpp80) cc_final: 0.8777 (tpp80) REVERT: M 84 MET cc_start: 0.8990 (mtt) cc_final: 0.8610 (ttm) REVERT: N 105 ASP cc_start: 0.8851 (t0) cc_final: 0.8353 (t0) REVERT: N 107 ARG cc_start: 0.8445 (mtt180) cc_final: 0.8209 (mmt90) REVERT: Q 46 ARG cc_start: 0.9491 (mtp85) cc_final: 0.9147 (mtp85) REVERT: Q 115 MET cc_start: 0.9436 (mtp) cc_final: 0.9226 (ptp) REVERT: Q 129 LYS cc_start: 0.9549 (mttt) cc_final: 0.9060 (mmmt) REVERT: Q 234 MET cc_start: 0.8961 (tmm) cc_final: 0.8325 (ppp) REVERT: R 109 GLU cc_start: 0.9502 (mt-10) cc_final: 0.9283 (mm-30) REVERT: R 115 MET cc_start: 0.9416 (mmm) cc_final: 0.9099 (tpp) REVERT: R 125 ASP cc_start: 0.9354 (m-30) cc_final: 0.9024 (p0) REVERT: R 130 LEU cc_start: 0.9485 (mt) cc_final: 0.9026 (tp) REVERT: R 170 GLU cc_start: 0.8462 (mt-10) cc_final: 0.8070 (mp0) REVERT: R 188 MET cc_start: 0.8156 (tpt) cc_final: 0.7664 (tpt) REVERT: S 10 MET cc_start: 0.8184 (ttm) cc_final: 0.7955 (ttm) REVERT: S 109 GLU cc_start: 0.9269 (mt-10) cc_final: 0.9060 (mm-30) REVERT: S 129 LYS cc_start: 0.9672 (mttt) cc_final: 0.9338 (mtmm) REVERT: S 159 LEU cc_start: 0.9461 (tp) cc_final: 0.9223 (mt) REVERT: S 188 MET cc_start: 0.8951 (tpp) cc_final: 0.8364 (tpp) REVERT: S 192 LYS cc_start: 0.9280 (mttt) cc_final: 0.8659 (mtpp) REVERT: a 375 GLN cc_start: 0.8288 (tp40) cc_final: 0.7859 (tp-100) REVERT: a 379 ASP cc_start: 0.7730 (m-30) cc_final: 0.6877 (m-30) REVERT: a 533 LEU cc_start: 0.9239 (tp) cc_final: 0.8966 (tt) REVERT: a 536 PHE cc_start: 0.7330 (m-80) cc_final: 0.7111 (m-80) REVERT: a 594 LYS cc_start: 0.7929 (tttp) cc_final: 0.7569 (ttmt) REVERT: a 641 ILE cc_start: 0.8840 (mm) cc_final: 0.8554 (mm) REVERT: a 645 MET cc_start: 0.7544 (ptt) cc_final: 0.7260 (ppp) REVERT: a 651 MET cc_start: 0.6711 (mtm) cc_final: 0.6080 (mtm) REVERT: a 745 LEU cc_start: 0.9042 (mp) cc_final: 0.8512 (tp) REVERT: a 791 LEU cc_start: 0.7121 (mt) cc_final: 0.6610 (tp) REVERT: a 808 TRP cc_start: 0.8522 (m-10) cc_final: 0.7963 (m-10) REVERT: a 809 VAL cc_start: 0.8522 (t) cc_final: 0.8052 (t) REVERT: b 98 GLU cc_start: 0.7601 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: c 435 TYR cc_start: 0.8556 (t80) cc_final: 0.8313 (t80) REVERT: c 440 ILE cc_start: 0.9427 (mm) cc_final: 0.9210 (mm) REVERT: c 442 SER cc_start: 0.8836 (m) cc_final: 0.8515 (t) REVERT: c 448 ARG cc_start: 0.8003 (pmm-80) cc_final: 0.7760 (mtm110) REVERT: d 105 MET cc_start: 0.8007 (ttm) cc_final: 0.7765 (ttp) REVERT: d 221 PHE cc_start: 0.8141 (m-80) cc_final: 0.7905 (m-80) REVERT: d 350 ILE cc_start: 0.8173 (OUTLIER) cc_final: 0.7957 (pt) REVERT: g 13 PHE cc_start: 0.8211 (t80) cc_final: 0.7006 (t80) REVERT: g 26 SER cc_start: 0.8304 (m) cc_final: 0.8077 (p) REVERT: g 48 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.7947 (ttm170) REVERT: g 144 TYR cc_start: 0.7748 (m-10) cc_final: 0.7455 (m-80) REVERT: h 13 PHE cc_start: 0.8323 (t80) cc_final: 0.8090 (t80) REVERT: h 36 LYS cc_start: 0.9071 (mmmt) cc_final: 0.8747 (mmmt) REVERT: h 53 MET cc_start: 0.7768 (mmp) cc_final: 0.7502 (pmm) REVERT: h 92 GLN cc_start: 0.8206 (mm-40) cc_final: 0.7885 (mm-40) REVERT: i 32 TYR cc_start: 0.8944 (t80) cc_final: 0.8737 (t80) REVERT: i 53 MET cc_start: 0.8390 (mmt) cc_final: 0.7501 (ttt) REVERT: i 152 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8835 (tp) REVERT: j 37 SER cc_start: 0.8816 (m) cc_final: 0.8579 (p) REVERT: j 76 ILE cc_start: 0.9010 (mm) cc_final: 0.8588 (tt) REVERT: j 121 THR cc_start: 0.7522 (m) cc_final: 0.7196 (m) REVERT: k 25 PHE cc_start: 0.8829 (m-80) cc_final: 0.8304 (m-80) REVERT: k 28 MET cc_start: 0.8661 (mtp) cc_final: 0.8344 (ttt) REVERT: k 61 MET cc_start: 0.8456 (mmp) cc_final: 0.8057 (mmt) REVERT: k 68 TYR cc_start: 0.8629 (m-80) cc_final: 0.8189 (m-80) REVERT: k 108 PHE cc_start: 0.7924 (OUTLIER) cc_final: 0.7255 (t80) REVERT: k 139 GLU cc_start: 0.7988 (tp30) cc_final: 0.7512 (tp30) REVERT: m 121 THR cc_start: 0.6700 (m) cc_final: 0.5738 (p) REVERT: m 131 MET cc_start: 0.6650 (ptt) cc_final: 0.6211 (ptt) REVERT: m 134 ILE cc_start: 0.9096 (mt) cc_final: 0.8673 (tt) REVERT: n 23 MET cc_start: 0.7043 (tpt) cc_final: 0.6613 (ppp) REVERT: n 32 TYR cc_start: 0.7517 (t80) cc_final: 0.6852 (t80) REVERT: n 139 GLU cc_start: 0.6710 (tp30) cc_final: 0.6286 (tp30) REVERT: o 61 MET cc_start: 0.7920 (mmt) cc_final: 0.7628 (mmt) REVERT: o 104 LEU cc_start: 0.7912 (mt) cc_final: 0.7377 (mt) REVERT: o 112 ILE cc_start: 0.8881 (mt) cc_final: 0.8447 (mm) outliers start: 128 outliers final: 59 residues processed: 1547 average time/residue: 0.5723 time to fit residues: 1506.2313 Evaluate side-chains 1251 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 1182 time to evaluate : 5.630 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 PHE Chi-restraints excluded: chain A residue 340 MET Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 459 ARG Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 361 ILE Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 167 MET Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain E residue 187 GLN Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 438 VAL Chi-restraints excluded: chain E residue 449 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 261 LEU Chi-restraints excluded: chain F residue 334 ILE Chi-restraints excluded: chain F residue 448 ASP Chi-restraints excluded: chain H residue 119 TYR Chi-restraints excluded: chain H residue 153 THR Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 188 ILE Chi-restraints excluded: chain I residue 74 ASN Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 117 ASP Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain K residue 202 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 52 VAL Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 186 LEU Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain a residue 610 LEU Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 98 GLU Chi-restraints excluded: chain c residue 414 PHE Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain d residue 350 ILE Chi-restraints excluded: chain e residue 64 PHE Chi-restraints excluded: chain g residue 7 ASN Chi-restraints excluded: chain g residue 48 ARG Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain i residue 92 GLN Chi-restraints excluded: chain i residue 104 LEU Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain j residue 7 ASN Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain k residue 101 LEU Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain m residue 55 SER Chi-restraints excluded: chain m residue 72 VAL Chi-restraints excluded: chain m residue 140 VAL Chi-restraints excluded: chain n residue 54 LYS Chi-restraints excluded: chain n residue 140 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 422 optimal weight: 0.9980 chunk 235 optimal weight: 9.9990 chunk 632 optimal weight: 7.9990 chunk 517 optimal weight: 7.9990 chunk 209 optimal weight: 10.0000 chunk 761 optimal weight: 7.9990 chunk 822 optimal weight: 10.0000 chunk 678 optimal weight: 4.9990 chunk 755 optimal weight: 5.9990 chunk 259 optimal weight: 4.9990 chunk 610 optimal weight: 0.8980 overall best weight: 3.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 65 GLN A 146 HIS ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 156 GLN ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 497 GLN E 85 GLN E 205 GLN E 209 GLN ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 27 GLN H 85 GLN H 137 ASN L 82 GLN N 75 GLN O 75 GLN R 184 HIS R 207 GLN a 751 GLN a 762 HIS c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 302 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 340 HIS ** n 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 7 ASN p 308 ASN p 330 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7483 moved from start: 0.4116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 63459 Z= 0.288 Angle : 0.738 12.915 86074 Z= 0.377 Chirality : 0.046 0.397 10040 Planarity : 0.005 0.060 11108 Dihedral : 4.643 114.628 9066 Min Nonbonded Distance : 1.958 Molprobity Statistics. All-atom Clashscore : 14.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.52 % Favored : 97.48 % Rotamer: Outliers : 2.74 % Allowed : 13.53 % Favored : 83.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.63 (0.09), residues: 8372 helix: 2.00 (0.07), residues: 4955 sheet: 0.09 (0.19), residues: 649 loop : -0.33 (0.12), residues: 2768 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP a 422 HIS 0.011 0.001 HIS d 84 PHE 0.047 0.002 PHE h 25 TYR 0.028 0.002 TYR b 103 ARG 0.015 0.001 ARG M 92 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1422 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 167 poor density : 1255 time to evaluate : 5.780 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: 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 39 MET cc_start: 0.8459 (ttm) cc_final: 0.8240 (mmm) REVERT: A 57 LEU cc_start: 0.9439 (mp) cc_final: 0.9176 (mp) REVERT: A 61 MET cc_start: 0.8758 (mtp) cc_final: 0.8352 (mmm) REVERT: A 65 GLN cc_start: 0.8919 (tt0) cc_final: 0.8696 (tt0) REVERT: A 100 ASP cc_start: 0.8904 (t0) cc_final: 0.8463 (t0) REVERT: A 231 GLN cc_start: 0.9519 (mm-40) cc_final: 0.9130 (mm-40) REVERT: A 306 MET cc_start: 0.8889 (ptm) cc_final: 0.8389 (ppp) REVERT: A 346 MET cc_start: 0.8855 (ttt) cc_final: 0.8200 (tmm) REVERT: A 425 THR cc_start: 0.9539 (m) cc_final: 0.9222 (p) REVERT: A 439 LEU cc_start: 0.9398 (tp) cc_final: 0.8910 (tp) REVERT: A 540 MET cc_start: 0.8820 (mtp) cc_final: 0.8501 (mtp) REVERT: A 550 MET cc_start: 0.9364 (ttm) cc_final: 0.8785 (ttm) REVERT: A 596 LYS cc_start: 0.9406 (tttm) cc_final: 0.9109 (tppt) REVERT: A 608 MET cc_start: 0.9482 (ttm) cc_final: 0.9053 (ttt) REVERT: B 53 GLU cc_start: 0.8990 (pt0) cc_final: 0.8551 (pt0) REVERT: B 61 MET cc_start: 0.9189 (mtp) cc_final: 0.8983 (mmm) REVERT: B 67 TYR cc_start: 0.8941 (m-10) cc_final: 0.8677 (m-10) REVERT: B 95 MET cc_start: 0.8206 (tpp) cc_final: 0.7982 (tpp) REVERT: B 167 MET cc_start: 0.9128 (mtt) cc_final: 0.8705 (mtt) REVERT: B 284 MET cc_start: 0.9280 (mmm) cc_final: 0.9073 (tpp) REVERT: B 340 MET cc_start: 0.9250 (mtt) cc_final: 0.8724 (ttm) REVERT: B 367 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7305 (mp0) REVERT: B 387 GLU cc_start: 0.8824 (tp30) cc_final: 0.8290 (tp30) REVERT: B 472 PHE cc_start: 0.7558 (t80) cc_final: 0.7183 (t80) REVERT: B 540 MET cc_start: 0.9111 (ptp) cc_final: 0.8815 (mtt) REVERT: B 544 MET cc_start: 0.9456 (mtt) cc_final: 0.9165 (mmm) REVERT: B 584 MET cc_start: 0.8937 (mtm) cc_final: 0.7883 (mpp) REVERT: C 34 MET cc_start: 0.9111 (mmm) cc_final: 0.8788 (mmm) REVERT: C 39 MET cc_start: 0.9159 (mtm) cc_final: 0.8834 (mtm) REVERT: C 58 GLU cc_start: 0.8864 (mt-10) cc_final: 0.8602 (mp0) REVERT: C 95 MET cc_start: 0.8885 (mmm) cc_final: 0.7930 (mmt) REVERT: C 166 ILE cc_start: 0.9581 (mm) cc_final: 0.9286 (tp) REVERT: C 173 ARG cc_start: 0.8358 (OUTLIER) cc_final: 0.7360 (pmt100) REVERT: C 231 GLN cc_start: 0.9206 (mm-40) cc_final: 0.8878 (mm-40) REVERT: C 254 CYS cc_start: 0.8974 (m) cc_final: 0.8592 (m) REVERT: C 296 MET cc_start: 0.8578 (ttt) cc_final: 0.8150 (ttm) REVERT: C 318 MET cc_start: 0.9263 (mtt) cc_final: 0.9009 (mtt) REVERT: C 360 GLU cc_start: 0.9168 (tt0) cc_final: 0.8943 (tm-30) REVERT: C 367 GLU cc_start: 0.8794 (tp30) cc_final: 0.8382 (tp30) REVERT: C 368 MET cc_start: 0.9388 (mmm) cc_final: 0.8672 (tpp) REVERT: C 401 GLU cc_start: 0.7902 (tm-30) cc_final: 0.7653 (tm-30) REVERT: C 452 ILE cc_start: 0.9255 (mp) cc_final: 0.9039 (tt) REVERT: C 487 GLU cc_start: 0.9430 (tp30) cc_final: 0.9049 (tm-30) REVERT: C 491 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8822 (mm-30) REVERT: C 550 MET cc_start: 0.9056 (ttm) cc_final: 0.8741 (ttp) REVERT: C 573 HIS cc_start: 0.8871 (t70) cc_final: 0.8444 (t-170) REVERT: C 604 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8779 (mm) REVERT: C 608 MET cc_start: 0.9231 (mtm) cc_final: 0.8982 (ptp) REVERT: D 113 GLU cc_start: 0.8920 (tt0) cc_final: 0.8486 (tm-30) REVERT: D 128 LEU cc_start: 0.9254 (mt) cc_final: 0.9018 (mt) REVERT: D 234 MET cc_start: 0.8105 (mtm) cc_final: 0.7250 (mtm) REVERT: D 238 MET cc_start: 0.8585 (tpp) cc_final: 0.8094 (tpt) REVERT: D 250 GLU cc_start: 0.9306 (mt-10) cc_final: 0.9106 (tm-30) REVERT: D 254 MET cc_start: 0.8381 (mmm) cc_final: 0.8001 (mmm) REVERT: D 268 THR cc_start: 0.9182 (p) cc_final: 0.8911 (t) REVERT: D 300 MET cc_start: 0.9481 (mmm) cc_final: 0.8806 (mmm) REVERT: D 305 GLU cc_start: 0.9190 (mt-10) cc_final: 0.8741 (mt-10) REVERT: D 327 MET cc_start: 0.9089 (tpp) cc_final: 0.8887 (tpp) REVERT: D 330 ASP cc_start: 0.9052 (m-30) cc_final: 0.8708 (t0) REVERT: D 351 ILE cc_start: 0.9531 (mt) cc_final: 0.9281 (mm) REVERT: D 410 MET cc_start: 0.8607 (mtt) cc_final: 0.8340 (mtm) REVERT: E 88 GLU cc_start: 0.8569 (tt0) cc_final: 0.8206 (tm-30) REVERT: E 90 SER cc_start: 0.9251 (t) cc_final: 0.8517 (p) REVERT: E 183 ILE cc_start: 0.9508 (mt) cc_final: 0.8999 (pt) REVERT: E 187 GLN cc_start: 0.8732 (OUTLIER) cc_final: 0.8490 (pp30) REVERT: E 234 MET cc_start: 0.8934 (mpp) cc_final: 0.8187 (mpp) REVERT: E 273 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8502 (pp) REVERT: E 333 THR cc_start: 0.8801 (m) cc_final: 0.8572 (p) REVERT: E 355 THR cc_start: 0.9128 (m) cc_final: 0.8685 (p) REVERT: E 402 MET cc_start: 0.8376 (ttt) cc_final: 0.7794 (ttt) REVERT: F 74 LEU cc_start: 0.9720 (OUTLIER) cc_final: 0.9297 (mp) REVERT: F 88 GLU cc_start: 0.8976 (tt0) cc_final: 0.8534 (tm-30) REVERT: F 127 MET cc_start: 0.9275 (mtp) cc_final: 0.8976 (mtp) REVERT: F 169 MET cc_start: 0.8620 (OUTLIER) cc_final: 0.8248 (tpt) REVERT: F 180 MET cc_start: 0.8296 (mmm) cc_final: 0.8043 (mmm) REVERT: F 283 GLU cc_start: 0.9210 (mt-10) cc_final: 0.8772 (mt-10) REVERT: F 288 GLN cc_start: 0.9385 (mt0) cc_final: 0.8570 (mt0) REVERT: F 309 GLU cc_start: 0.9046 (tt0) cc_final: 0.8790 (mt-10) REVERT: F 327 MET cc_start: 0.9419 (ttm) cc_final: 0.8928 (ttm) REVERT: F 333 THR cc_start: 0.9498 (m) cc_final: 0.9181 (p) REVERT: F 360 ASP cc_start: 0.8871 (t0) cc_final: 0.8271 (t0) REVERT: F 367 ASP cc_start: 0.9095 (t70) cc_final: 0.8889 (t0) REVERT: F 402 MET cc_start: 0.8931 (ttm) cc_final: 0.7906 (ttt) REVERT: F 464 THR cc_start: 0.8783 (p) cc_final: 0.8379 (p) REVERT: H 24 LYS cc_start: 0.9474 (tmmt) cc_final: 0.9240 (tmmt) REVERT: H 58 MET cc_start: 0.8269 (tmm) cc_final: 0.7953 (tmm) REVERT: H 78 ASP cc_start: 0.7846 (t0) cc_final: 0.7427 (t0) REVERT: H 190 GLU cc_start: 0.9156 (tp30) cc_final: 0.8496 (tm-30) REVERT: H 192 ASP cc_start: 0.9058 (m-30) cc_final: 0.8589 (t0) REVERT: I 76 MET cc_start: 0.9583 (mmp) cc_final: 0.9311 (mmm) REVERT: I 89 ASP cc_start: 0.9469 (t0) cc_final: 0.9263 (t0) REVERT: I 93 ASP cc_start: 0.9357 (m-30) cc_final: 0.9146 (m-30) REVERT: I 132 MET cc_start: 0.9076 (mtt) cc_final: 0.8760 (mtt) REVERT: I 182 GLU cc_start: 0.8075 (tt0) cc_final: 0.7657 (tp30) REVERT: I 194 ASN cc_start: 0.9238 (t0) cc_final: 0.8432 (p0) REVERT: I 201 ASP cc_start: 0.9130 (OUTLIER) cc_final: 0.8714 (p0) REVERT: I 208 MET cc_start: 0.9152 (mmm) cc_final: 0.8747 (mmm) REVERT: I 210 GLU cc_start: 0.8802 (tm-30) cc_final: 0.8452 (tm-30) REVERT: J 72 MET cc_start: 0.9097 (mtp) cc_final: 0.8854 (ptp) REVERT: J 129 GLU cc_start: 0.8226 (tt0) cc_final: 0.7235 (tt0) REVERT: J 132 MET cc_start: 0.8272 (OUTLIER) cc_final: 0.7885 (mpt) REVERT: J 207 MET cc_start: 0.8972 (tpp) cc_final: 0.8473 (tpp) REVERT: J 208 MET cc_start: 0.8734 (ppp) cc_final: 0.8346 (ppp) REVERT: K 73 SER cc_start: 0.9611 (t) cc_final: 0.9284 (p) REVERT: K 76 MET cc_start: 0.9275 (mmp) cc_final: 0.9039 (mmm) REVERT: K 93 ASP cc_start: 0.9512 (m-30) cc_final: 0.9218 (m-30) REVERT: K 97 GLU cc_start: 0.9375 (tp30) cc_final: 0.9114 (tp30) REVERT: K 132 MET cc_start: 0.8092 (mmt) cc_final: 0.7664 (mmm) REVERT: K 175 GLU cc_start: 0.9263 (mp0) cc_final: 0.8738 (mm-30) REVERT: K 208 MET cc_start: 0.9305 (mtt) cc_final: 0.8715 (mtt) REVERT: L 28 LEU cc_start: 0.8312 (tp) cc_final: 0.8070 (tp) REVERT: L 31 ASN cc_start: 0.8523 (p0) cc_final: 0.8119 (p0) REVERT: L 69 TYR cc_start: 0.7260 (p90) cc_final: 0.6563 (p90) REVERT: M 84 MET cc_start: 0.8959 (mtt) cc_final: 0.8706 (ttm) REVERT: M 102 MET cc_start: 0.9325 (mmm) cc_final: 0.9125 (mmm) REVERT: N 72 GLU cc_start: 0.9127 (mt-10) cc_final: 0.8842 (mm-30) REVERT: O 75 GLN cc_start: 0.9339 (tp-100) cc_final: 0.8980 (tp40) REVERT: O 84 MET cc_start: 0.9427 (mmm) cc_final: 0.9223 (mmm) REVERT: Q 32 CYS cc_start: 0.9563 (m) cc_final: 0.9331 (m) REVERT: Q 46 ARG cc_start: 0.9382 (mtp85) cc_final: 0.9001 (mtp85) REVERT: Q 115 MET cc_start: 0.9587 (mtp) cc_final: 0.9301 (ptp) REVERT: Q 129 LYS cc_start: 0.9605 (mttt) cc_final: 0.9120 (mmmt) REVERT: Q 231 ASP cc_start: 0.9086 (m-30) cc_final: 0.8829 (m-30) REVERT: R 109 GLU cc_start: 0.9504 (mt-10) cc_final: 0.9277 (mm-30) REVERT: R 125 ASP cc_start: 0.9420 (m-30) cc_final: 0.9148 (p0) REVERT: R 130 LEU cc_start: 0.9414 (mt) cc_final: 0.9025 (tp) REVERT: R 166 TYR cc_start: 0.8794 (m-10) cc_final: 0.8430 (m-10) REVERT: R 170 GLU cc_start: 0.8636 (mt-10) cc_final: 0.8206 (mp0) REVERT: R 188 MET cc_start: 0.8362 (tpt) cc_final: 0.7849 (tpt) REVERT: S 10 MET cc_start: 0.8189 (ttm) cc_final: 0.7849 (ttm) REVERT: S 109 GLU cc_start: 0.9325 (mt-10) cc_final: 0.9100 (mm-30) REVERT: S 125 ASP cc_start: 0.9358 (p0) cc_final: 0.9091 (p0) REVERT: S 129 LYS cc_start: 0.9687 (mttt) cc_final: 0.9348 (mtmm) REVERT: S 188 MET cc_start: 0.8970 (tpp) cc_final: 0.8236 (tpp) REVERT: S 192 LYS cc_start: 0.9257 (mttt) cc_final: 0.8583 (mtpp) REVERT: S 234 MET cc_start: 0.8002 (tmm) cc_final: 0.7766 (ppp) REVERT: a 580 MET cc_start: 0.8281 (ptm) cc_final: 0.7941 (ptm) REVERT: a 594 LYS cc_start: 0.7989 (tttp) cc_final: 0.7550 (ttmt) REVERT: a 730 LEU cc_start: 0.9191 (tt) cc_final: 0.8984 (pp) REVERT: b 19 MET cc_start: 0.8987 (tmm) cc_final: 0.8237 (tmm) REVERT: b 107 MET cc_start: 0.5937 (mmm) cc_final: 0.5672 (mmm) REVERT: c 421 MET cc_start: 0.8346 (ptt) cc_final: 0.7899 (mtt) REVERT: c 442 SER cc_start: 0.8821 (m) cc_final: 0.8469 (t) REVERT: c 448 ARG cc_start: 0.7950 (pmm-80) cc_final: 0.7697 (mtm110) REVERT: d 45 LEU cc_start: 0.9103 (tp) cc_final: 0.8777 (mt) REVERT: d 321 LEU cc_start: 0.8751 (mt) cc_final: 0.8459 (mt) REVERT: g 26 SER cc_start: 0.8363 (m) cc_final: 0.8001 (p) REVERT: g 48 ARG cc_start: 0.8299 (OUTLIER) cc_final: 0.7684 (ttm170) REVERT: h 46 VAL cc_start: 0.8273 (OUTLIER) cc_final: 0.7689 (p) REVERT: h 53 MET cc_start: 0.7748 (mmp) cc_final: 0.7480 (pmm) REVERT: h 61 MET cc_start: 0.8988 (mtp) cc_final: 0.8400 (mtp) REVERT: h 92 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7908 (mm-40) REVERT: h 131 MET cc_start: 0.7854 (ppp) cc_final: 0.7594 (ppp) REVERT: i 53 MET cc_start: 0.8288 (mmt) cc_final: 0.7342 (ttt) REVERT: i 108 PHE cc_start: 0.8630 (m-80) cc_final: 0.8209 (m-10) REVERT: j 23 MET cc_start: 0.8274 (OUTLIER) cc_final: 0.7732 (ppp) REVERT: j 32 TYR cc_start: 0.9012 (t80) cc_final: 0.8639 (t80) REVERT: j 37 SER cc_start: 0.8849 (m) cc_final: 0.8624 (p) REVERT: j 64 ILE cc_start: 0.9058 (tt) cc_final: 0.8787 (tt) REVERT: j 68 TYR cc_start: 0.9010 (m-10) cc_final: 0.8400 (m-80) REVERT: j 76 ILE cc_start: 0.8932 (mm) cc_final: 0.8638 (tt) REVERT: k 17 MET cc_start: 0.8761 (tpp) cc_final: 0.8499 (tpp) REVERT: k 25 PHE cc_start: 0.8875 (m-10) cc_final: 0.8508 (m-80) REVERT: k 28 MET cc_start: 0.8686 (mtp) cc_final: 0.8457 (ttt) REVERT: k 44 MET cc_start: 0.7823 (tmm) cc_final: 0.7324 (tmm) REVERT: k 61 MET cc_start: 0.8299 (mmp) cc_final: 0.8065 (mmt) REVERT: k 108 PHE cc_start: 0.7921 (OUTLIER) cc_final: 0.7379 (t80) REVERT: k 115 ASP cc_start: 0.7762 (t70) cc_final: 0.7531 (t0) REVERT: k 119 ARG cc_start: 0.8396 (mmm160) cc_final: 0.8170 (mmm160) REVERT: k 139 GLU cc_start: 0.8132 (tp30) cc_final: 0.7620 (tp30) REVERT: k 148 VAL cc_start: 0.8835 (t) cc_final: 0.8575 (p) REVERT: l 61 MET cc_start: 0.8715 (mtt) cc_final: 0.7883 (mtm) REVERT: l 126 ARG cc_start: 0.8033 (tpt90) cc_final: 0.7733 (mmm160) REVERT: m 121 THR cc_start: 0.6821 (m) cc_final: 0.5765 (p) REVERT: m 131 MET cc_start: 0.6508 (ptt) cc_final: 0.5948 (ptt) REVERT: n 28 MET cc_start: 0.8880 (tpp) cc_final: 0.8134 (mmp) REVERT: n 61 MET cc_start: 0.8317 (mmt) cc_final: 0.7513 (mmt) REVERT: n 128 PHE cc_start: 0.7222 (t80) cc_final: 0.7014 (t80) REVERT: n 139 GLU cc_start: 0.6695 (tp30) cc_final: 0.5692 (tp30) REVERT: n 143 LEU cc_start: 0.8981 (mp) cc_final: 0.8694 (mp) REVERT: p 303 TYR cc_start: 0.8269 (t80) cc_final: 0.8033 (t80) REVERT: p 336 ASP cc_start: 0.7700 (m-30) cc_final: 0.7210 (m-30) REVERT: p 340 TYR cc_start: 0.7880 (m-80) cc_final: 0.7578 (m-80) outliers start: 167 outliers final: 90 residues processed: 1342 average time/residue: 0.5585 time to fit residues: 1292.5532 Evaluate side-chains 1184 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 1081 time to evaluate : 5.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 PHE Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 266 TYR Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 167 MET Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 46 THR Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 162 CYS Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 187 GLN Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 273 ILE Chi-restraints excluded: chain E residue 394 VAL Chi-restraints excluded: chain E residue 449 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 169 MET Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 261 LEU Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain F residue 299 ASP Chi-restraints excluded: chain F residue 448 ASP Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 119 TYR Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 181 GLU Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain I residue 201 ASP Chi-restraints excluded: chain J residue 132 MET Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain N residue 99 LEU Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 52 VAL Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 610 LEU Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 98 GLU Chi-restraints excluded: chain c residue 414 PHE Chi-restraints excluded: chain c residue 443 LEU Chi-restraints excluded: chain d residue 13 ASN Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain g residue 7 ASN Chi-restraints excluded: chain g residue 48 ARG Chi-restraints excluded: chain g residue 53 MET Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 46 VAL Chi-restraints excluded: chain h residue 108 PHE Chi-restraints excluded: chain i residue 39 THR Chi-restraints excluded: chain i residue 57 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 143 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain l residue 131 MET Chi-restraints excluded: chain m residue 55 SER Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 134 ILE Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain p residue 306 VAL Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 752 optimal weight: 10.0000 chunk 572 optimal weight: 10.0000 chunk 395 optimal weight: 20.0000 chunk 84 optimal weight: 0.5980 chunk 363 optimal weight: 7.9990 chunk 511 optimal weight: 9.9990 chunk 764 optimal weight: 30.0000 chunk 809 optimal weight: 0.9980 chunk 399 optimal weight: 10.0000 chunk 724 optimal weight: 2.9990 chunk 218 optimal weight: 2.9990 overall best weight: 3.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 103 GLN ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 27 GLN H 85 GLN H 137 ASN I 71 GLN ** K 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 19 HIS a 375 GLN a 720 HIS a 751 GLN c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.4553 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 63459 Z= 0.266 Angle : 0.711 13.606 86074 Z= 0.361 Chirality : 0.045 0.374 10040 Planarity : 0.004 0.059 11108 Dihedral : 4.605 116.421 9065 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 2.54 % Allowed : 14.58 % Favored : 82.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.59 (0.09), residues: 8372 helix: 1.99 (0.07), residues: 4967 sheet: 0.01 (0.19), residues: 678 loop : -0.37 (0.12), residues: 2727 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP c 420 HIS 0.007 0.001 HIS d 84 PHE 0.049 0.002 PHE h 25 TYR 0.059 0.002 TYR k 144 ARG 0.012 0.001 ARG L 107 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1324 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 155 poor density : 1169 time to evaluate : 5.783 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: 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 61 MET cc_start: 0.8776 (mtp) cc_final: 0.8271 (mmm) REVERT: A 68 GLU cc_start: 0.8946 (mt-10) cc_final: 0.8339 (mp0) REVERT: A 100 ASP cc_start: 0.8965 (t0) cc_final: 0.8526 (t0) REVERT: A 231 GLN cc_start: 0.9509 (mm-40) cc_final: 0.9113 (mm-40) REVERT: A 306 MET cc_start: 0.8874 (ptm) cc_final: 0.8370 (ppp) REVERT: A 346 MET cc_start: 0.8811 (ttt) cc_final: 0.8067 (tmm) REVERT: A 362 SER cc_start: 0.9742 (t) cc_final: 0.9331 (p) REVERT: A 425 THR cc_start: 0.9540 (m) cc_final: 0.9300 (t) REVERT: A 437 LYS cc_start: 0.9494 (mmmm) cc_final: 0.9077 (tptp) REVERT: A 439 LEU cc_start: 0.9394 (tp) cc_final: 0.8901 (tp) REVERT: A 540 MET cc_start: 0.8732 (mtp) cc_final: 0.8486 (mtp) REVERT: A 550 MET cc_start: 0.9368 (ttm) cc_final: 0.8829 (ttm) REVERT: A 596 LYS cc_start: 0.9428 (tttm) cc_final: 0.9165 (tppt) REVERT: A 608 MET cc_start: 0.9504 (ttm) cc_final: 0.9070 (ttt) REVERT: B 53 GLU cc_start: 0.9016 (pt0) cc_final: 0.8337 (pt0) REVERT: B 67 TYR cc_start: 0.8908 (m-10) cc_final: 0.8307 (m-10) REVERT: B 95 MET cc_start: 0.8293 (tpp) cc_final: 0.8026 (tpp) REVERT: B 167 MET cc_start: 0.9121 (OUTLIER) cc_final: 0.8727 (mtt) REVERT: B 168 LEU cc_start: 0.9194 (tp) cc_final: 0.8962 (tp) REVERT: B 284 MET cc_start: 0.9235 (mmm) cc_final: 0.9020 (tpp) REVERT: B 306 MET cc_start: 0.9144 (mmt) cc_final: 0.8891 (mmt) REVERT: B 316 SER cc_start: 0.9683 (p) cc_final: 0.9444 (m) REVERT: B 340 MET cc_start: 0.9321 (mtt) cc_final: 0.8707 (ttm) REVERT: B 367 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: B 387 GLU cc_start: 0.8817 (tp30) cc_final: 0.8224 (tm-30) REVERT: B 458 MET cc_start: 0.8810 (mtt) cc_final: 0.8596 (mtt) REVERT: B 472 PHE cc_start: 0.7598 (t80) cc_final: 0.7214 (t80) REVERT: B 540 MET cc_start: 0.9071 (ptp) cc_final: 0.8755 (mtt) REVERT: B 544 MET cc_start: 0.9464 (mtt) cc_final: 0.9171 (mmm) REVERT: B 584 MET cc_start: 0.8924 (mtm) cc_final: 0.7739 (mpp) REVERT: C 34 MET cc_start: 0.9155 (mmm) cc_final: 0.8845 (mmm) REVERT: C 39 MET cc_start: 0.9159 (mtm) cc_final: 0.8879 (mtm) REVERT: C 53 GLU cc_start: 0.8310 (tt0) cc_final: 0.7904 (tt0) REVERT: C 58 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8580 (mp0) REVERT: C 166 ILE cc_start: 0.9583 (mm) cc_final: 0.9265 (tp) REVERT: C 173 ARG cc_start: 0.8428 (OUTLIER) cc_final: 0.7561 (pmt100) REVERT: C 231 GLN cc_start: 0.9134 (mm-40) cc_final: 0.8866 (mm-40) REVERT: C 254 CYS cc_start: 0.9001 (m) cc_final: 0.8557 (m) REVERT: C 296 MET cc_start: 0.8601 (ttt) cc_final: 0.8161 (ttm) REVERT: C 318 MET cc_start: 0.9233 (mtt) cc_final: 0.9019 (mtt) REVERT: C 360 GLU cc_start: 0.9129 (tt0) cc_final: 0.8911 (tm-30) REVERT: C 367 GLU cc_start: 0.8837 (tp30) cc_final: 0.8426 (tp30) REVERT: C 368 MET cc_start: 0.9439 (mmm) cc_final: 0.8916 (tpp) REVERT: C 441 GLN cc_start: 0.9228 (mt0) cc_final: 0.8989 (mm-40) REVERT: C 452 ILE cc_start: 0.9272 (mp) cc_final: 0.9061 (tt) REVERT: C 487 GLU cc_start: 0.9448 (tp30) cc_final: 0.9101 (tm-30) REVERT: C 491 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8591 (mm-30) REVERT: C 550 MET cc_start: 0.8999 (ttm) cc_final: 0.8663 (ttp) REVERT: C 573 HIS cc_start: 0.8971 (t70) cc_final: 0.8397 (t70) REVERT: D 113 GLU cc_start: 0.8953 (tt0) cc_final: 0.8450 (tm-30) REVERT: D 128 LEU cc_start: 0.9183 (mt) cc_final: 0.8630 (pt) REVERT: D 180 MET cc_start: 0.9214 (mpp) cc_final: 0.8645 (mpp) REVERT: D 234 MET cc_start: 0.8091 (mtm) cc_final: 0.7598 (mtm) REVERT: D 238 MET cc_start: 0.8585 (tpp) cc_final: 0.8091 (tpt) REVERT: D 268 THR cc_start: 0.9175 (p) cc_final: 0.8893 (t) REVERT: D 300 MET cc_start: 0.9425 (mmm) cc_final: 0.8735 (mmm) REVERT: D 305 GLU cc_start: 0.9189 (mt-10) cc_final: 0.8734 (mt-10) REVERT: D 330 ASP cc_start: 0.8993 (m-30) cc_final: 0.8587 (t0) REVERT: D 351 ILE cc_start: 0.9509 (mt) cc_final: 0.9256 (mm) REVERT: D 410 MET cc_start: 0.8611 (mtt) cc_final: 0.8334 (mtm) REVERT: E 88 GLU cc_start: 0.8546 (tt0) cc_final: 0.7969 (tm-30) REVERT: E 90 SER cc_start: 0.9275 (t) cc_final: 0.8548 (p) REVERT: E 153 ILE cc_start: 0.9131 (pt) cc_final: 0.8698 (tp) REVERT: E 183 ILE cc_start: 0.9517 (mt) cc_final: 0.8972 (pt) REVERT: E 187 GLN cc_start: 0.8640 (OUTLIER) cc_final: 0.8302 (pp30) REVERT: E 234 MET cc_start: 0.9000 (mpp) cc_final: 0.8239 (mpp) REVERT: E 254 MET cc_start: 0.8984 (mmm) cc_final: 0.8470 (mmm) REVERT: E 270 GLU cc_start: 0.9027 (tp30) cc_final: 0.8763 (tp30) REVERT: E 333 THR cc_start: 0.8791 (m) cc_final: 0.8572 (p) REVERT: E 355 THR cc_start: 0.9124 (m) cc_final: 0.8595 (p) REVERT: E 356 MET cc_start: 0.8538 (mtp) cc_final: 0.8187 (ttm) REVERT: E 402 MET cc_start: 0.8399 (ttt) cc_final: 0.7866 (ttt) REVERT: E 417 ASP cc_start: 0.8788 (m-30) cc_final: 0.8544 (m-30) REVERT: E 452 LEU cc_start: 0.9447 (tt) cc_final: 0.9071 (mt) REVERT: F 70 GLU cc_start: 0.8272 (OUTLIER) cc_final: 0.7653 (tm-30) REVERT: F 88 GLU cc_start: 0.8990 (tt0) cc_final: 0.8494 (tm-30) REVERT: F 127 MET cc_start: 0.9214 (mtp) cc_final: 0.8934 (mtp) REVERT: F 180 MET cc_start: 0.8336 (mmm) cc_final: 0.7988 (mmm) REVERT: F 283 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8801 (mt-10) REVERT: F 309 GLU cc_start: 0.9069 (tt0) cc_final: 0.8777 (mt-10) REVERT: F 327 MET cc_start: 0.9462 (ttm) cc_final: 0.9157 (ttm) REVERT: F 333 THR cc_start: 0.9468 (m) cc_final: 0.9162 (p) REVERT: F 360 ASP cc_start: 0.8926 (t0) cc_final: 0.8304 (t0) REVERT: F 402 MET cc_start: 0.8960 (ttm) cc_final: 0.7983 (ttt) REVERT: H 24 LYS cc_start: 0.9447 (tmmt) cc_final: 0.9204 (tmmt) REVERT: H 58 MET cc_start: 0.8393 (tmm) cc_final: 0.7735 (tmm) REVERT: H 78 ASP cc_start: 0.7912 (t0) cc_final: 0.7487 (t0) REVERT: H 192 ASP cc_start: 0.9054 (m-30) cc_final: 0.8580 (t0) REVERT: I 76 MET cc_start: 0.9594 (mmp) cc_final: 0.9302 (mmm) REVERT: I 89 ASP cc_start: 0.9471 (t0) cc_final: 0.9247 (t0) REVERT: I 93 ASP cc_start: 0.9319 (m-30) cc_final: 0.9102 (m-30) REVERT: I 119 LEU cc_start: 0.9761 (mt) cc_final: 0.9470 (mt) REVERT: I 132 MET cc_start: 0.9078 (mtt) cc_final: 0.8715 (mtt) REVERT: I 182 GLU cc_start: 0.8325 (tt0) cc_final: 0.7636 (tp30) REVERT: I 194 ASN cc_start: 0.9222 (t0) cc_final: 0.8300 (p0) REVERT: I 201 ASP cc_start: 0.9148 (m-30) cc_final: 0.8696 (p0) REVERT: I 210 GLU cc_start: 0.8842 (tm-30) cc_final: 0.8470 (tm-30) REVERT: J 129 GLU cc_start: 0.8196 (tt0) cc_final: 0.7153 (tt0) REVERT: J 207 MET cc_start: 0.9081 (tpp) cc_final: 0.8839 (tpp) REVERT: J 208 MET cc_start: 0.8692 (ppp) cc_final: 0.8417 (ppp) REVERT: J 210 GLU cc_start: 0.9137 (mt-10) cc_final: 0.8878 (mp0) REVERT: K 76 MET cc_start: 0.9264 (mmp) cc_final: 0.9061 (mmm) REVERT: K 93 ASP cc_start: 0.9470 (m-30) cc_final: 0.9241 (m-30) REVERT: K 97 GLU cc_start: 0.9387 (tp30) cc_final: 0.9061 (tp30) REVERT: K 127 LEU cc_start: 0.9509 (tp) cc_final: 0.9209 (tt) REVERT: K 129 GLU cc_start: 0.9204 (mm-30) cc_final: 0.8796 (tt0) REVERT: K 175 GLU cc_start: 0.9258 (mp0) cc_final: 0.8772 (mm-30) REVERT: L 22 LEU cc_start: 0.8988 (mt) cc_final: 0.8534 (tp) REVERT: L 28 LEU cc_start: 0.8378 (tp) cc_final: 0.7727 (tp) REVERT: L 31 ASN cc_start: 0.8336 (p0) cc_final: 0.7945 (p0) REVERT: M 84 MET cc_start: 0.8945 (mtt) cc_final: 0.8732 (ttm) REVERT: M 102 MET cc_start: 0.9278 (mmm) cc_final: 0.9020 (mmm) REVERT: N 72 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8770 (mm-30) REVERT: N 100 LEU cc_start: 0.9638 (mm) cc_final: 0.9392 (mm) REVERT: O 75 GLN cc_start: 0.9290 (tp-100) cc_final: 0.8903 (tp40) REVERT: O 84 MET cc_start: 0.9463 (mmm) cc_final: 0.9260 (mmm) REVERT: Q 32 CYS cc_start: 0.9578 (m) cc_final: 0.9369 (m) REVERT: Q 115 MET cc_start: 0.9618 (mtp) cc_final: 0.9300 (ptp) REVERT: Q 234 MET cc_start: 0.8995 (tmm) cc_final: 0.8499 (ppp) REVERT: R 109 GLU cc_start: 0.9486 (mt-10) cc_final: 0.9264 (mm-30) REVERT: R 115 MET cc_start: 0.9415 (tpp) cc_final: 0.9149 (mmp) REVERT: R 125 ASP cc_start: 0.9447 (m-30) cc_final: 0.9238 (p0) REVERT: R 130 LEU cc_start: 0.9423 (mt) cc_final: 0.9009 (tp) REVERT: R 153 ARG cc_start: 0.8901 (tpm170) cc_final: 0.8637 (tpm170) REVERT: R 155 MET cc_start: 0.9443 (ttp) cc_final: 0.9036 (ttt) REVERT: R 188 MET cc_start: 0.8392 (tpt) cc_final: 0.7939 (tpt) REVERT: S 10 MET cc_start: 0.8186 (ttm) cc_final: 0.7830 (ttm) REVERT: S 109 GLU cc_start: 0.9314 (mt-10) cc_final: 0.9100 (mm-30) REVERT: S 125 ASP cc_start: 0.9401 (p0) cc_final: 0.9172 (p0) REVERT: S 129 LYS cc_start: 0.9683 (mttt) cc_final: 0.9461 (ptpp) REVERT: S 188 MET cc_start: 0.8949 (tpp) cc_final: 0.8202 (tpp) REVERT: S 192 LYS cc_start: 0.9252 (mttt) cc_final: 0.8554 (mtpp) REVERT: a 406 MET cc_start: 0.6588 (mmt) cc_final: 0.5557 (mmm) REVERT: a 533 LEU cc_start: 0.9043 (mt) cc_final: 0.8671 (mm) REVERT: a 594 LYS cc_start: 0.7956 (tttp) cc_final: 0.7636 (ttmt) REVERT: a 651 MET cc_start: 0.6056 (mtm) cc_final: 0.5002 (mmm) REVERT: a 730 LEU cc_start: 0.9299 (tt) cc_final: 0.9060 (pp) REVERT: b 41 LEU cc_start: 0.8842 (mm) cc_final: 0.8546 (tp) REVERT: b 90 ASN cc_start: 0.6838 (m-40) cc_final: 0.5959 (p0) REVERT: b 203 MET cc_start: 0.5140 (mmt) cc_final: 0.4604 (mmp) REVERT: c 421 MET cc_start: 0.8382 (ptt) cc_final: 0.7988 (mtt) REVERT: c 442 SER cc_start: 0.8823 (m) cc_final: 0.8436 (t) REVERT: c 447 ASP cc_start: 0.8522 (p0) cc_final: 0.8260 (p0) REVERT: d 152 ASN cc_start: 0.9557 (m-40) cc_final: 0.9271 (m110) REVERT: g 13 PHE cc_start: 0.8071 (t80) cc_final: 0.7683 (t80) REVERT: g 26 SER cc_start: 0.8316 (m) cc_final: 0.8058 (p) REVERT: g 108 PHE cc_start: 0.7738 (m-80) cc_final: 0.7489 (m-80) REVERT: h 53 MET cc_start: 0.7749 (mmp) cc_final: 0.7468 (pmm) REVERT: h 90 PHE cc_start: 0.8153 (m-80) cc_final: 0.7547 (m-80) REVERT: h 92 GLN cc_start: 0.8160 (mm-40) cc_final: 0.7767 (mm-40) REVERT: i 23 MET cc_start: 0.8203 (ppp) cc_final: 0.7986 (ppp) REVERT: i 53 MET cc_start: 0.8220 (mmt) cc_final: 0.7259 (ttt) REVERT: i 68 TYR cc_start: 0.8799 (m-10) cc_final: 0.8318 (m-80) REVERT: i 92 GLN cc_start: 0.8208 (mt0) cc_final: 0.7999 (mt0) REVERT: i 152 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8760 (tp) REVERT: j 13 PHE cc_start: 0.8397 (t80) cc_final: 0.7777 (t80) REVERT: j 37 SER cc_start: 0.8831 (m) cc_final: 0.8595 (p) REVERT: j 47 MET cc_start: 0.8986 (ppp) cc_final: 0.8394 (ppp) REVERT: j 48 ARG cc_start: 0.8874 (mtp180) cc_final: 0.8634 (mtp180) REVERT: j 64 ILE cc_start: 0.9095 (tt) cc_final: 0.8658 (tt) REVERT: j 68 TYR cc_start: 0.9029 (m-10) cc_final: 0.8437 (m-80) REVERT: j 76 ILE cc_start: 0.8923 (mm) cc_final: 0.8681 (tt) REVERT: j 108 PHE cc_start: 0.8284 (OUTLIER) cc_final: 0.7999 (t80) REVERT: k 17 MET cc_start: 0.8779 (tpp) cc_final: 0.8451 (tpp) REVERT: k 25 PHE cc_start: 0.8788 (m-10) cc_final: 0.8316 (m-80) REVERT: k 44 MET cc_start: 0.7859 (tmm) cc_final: 0.7657 (tmm) REVERT: k 61 MET cc_start: 0.8270 (mmp) cc_final: 0.8056 (mmt) REVERT: k 68 TYR cc_start: 0.8607 (m-80) cc_final: 0.8363 (m-80) REVERT: k 108 PHE cc_start: 0.7948 (OUTLIER) cc_final: 0.7505 (t80) REVERT: k 148 VAL cc_start: 0.8771 (t) cc_final: 0.8502 (p) REVERT: l 115 ASP cc_start: 0.7936 (t0) cc_final: 0.7679 (t0) REVERT: l 126 ARG cc_start: 0.8080 (tpt90) cc_final: 0.7762 (mmm160) REVERT: l 141 LEU cc_start: 0.8960 (mt) cc_final: 0.8675 (pp) REVERT: m 131 MET cc_start: 0.6457 (ptt) cc_final: 0.5937 (ptt) REVERT: m 143 LEU cc_start: 0.9083 (tp) cc_final: 0.8848 (tp) REVERT: m 144 TYR cc_start: 0.8379 (m-80) cc_final: 0.8086 (m-80) REVERT: n 28 MET cc_start: 0.8833 (tpp) cc_final: 0.8111 (mmp) REVERT: n 61 MET cc_start: 0.8265 (mmt) cc_final: 0.7635 (mmt) REVERT: n 131 MET cc_start: 0.7953 (ppp) cc_final: 0.7639 (ppp) REVERT: n 139 GLU cc_start: 0.6713 (tp30) cc_final: 0.6127 (tp30) REVERT: n 143 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8746 (mp) REVERT: o 10 TYR cc_start: 0.5883 (p90) cc_final: 0.5672 (p90) REVERT: p 336 ASP cc_start: 0.7622 (m-30) cc_final: 0.7155 (m-30) REVERT: p 340 TYR cc_start: 0.7905 (m-80) cc_final: 0.7626 (m-80) outliers start: 155 outliers final: 99 residues processed: 1254 average time/residue: 0.5603 time to fit residues: 1218.4498 Evaluate side-chains 1162 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 1054 time to evaluate : 5.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 266 TYR Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 211 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 541 LEU Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 187 GLN Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 273 ILE Chi-restraints excluded: chain E residue 394 VAL Chi-restraints excluded: chain F residue 70 GLU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 261 LEU Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain F residue 299 ASP Chi-restraints excluded: chain F residue 448 ASP Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 119 TYR Chi-restraints excluded: chain H residue 151 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 187 ILE Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 84 LEU Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 167 ILE Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 791 LEU Chi-restraints excluded: chain b residue 58 ILE Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain d residue 310 PHE Chi-restraints excluded: chain g residue 7 ASN Chi-restraints excluded: chain g residue 61 MET Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain i residue 39 THR Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain i residue 104 LEU Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain j residue 60 VAL Chi-restraints excluded: chain j residue 108 PHE Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain k residue 59 VAL Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain l residue 36 LYS Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain l residue 131 MET Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 36 LYS Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 147 ILE Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 673 optimal weight: 10.0000 chunk 459 optimal weight: 0.0670 chunk 11 optimal weight: 0.7980 chunk 602 optimal weight: 20.0000 chunk 333 optimal weight: 50.0000 chunk 690 optimal weight: 20.0000 chunk 559 optimal weight: 40.0000 chunk 0 optimal weight: 10.0000 chunk 413 optimal weight: 4.9990 chunk 726 optimal weight: 10.0000 chunk 204 optimal weight: 2.9990 overall best weight: 3.7726 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 65 GLN ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 444 HIS D 62 HIS ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 85 GLN ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 160 GLN S 198 HIS ** a 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 ASN c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 297 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 78 ASN m 124 GLN n 7 ASN p 330 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7535 moved from start: 0.4909 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 63459 Z= 0.285 Angle : 0.716 13.524 86074 Z= 0.365 Chirality : 0.045 0.316 10040 Planarity : 0.004 0.088 11108 Dihedral : 4.574 120.424 9065 Min Nonbonded Distance : 1.971 Molprobity Statistics. All-atom Clashscore : 15.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.00 % Favored : 97.00 % Rotamer: Outliers : 2.71 % Allowed : 15.86 % Favored : 81.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.54 (0.09), residues: 8372 helix: 1.95 (0.07), residues: 4978 sheet: -0.10 (0.20), residues: 674 loop : -0.40 (0.12), residues: 2720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP R 122 HIS 0.008 0.001 HIS d 84 PHE 0.043 0.002 PHE f 33 TYR 0.058 0.002 TYR k 144 ARG 0.013 0.001 ARG m 126 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1285 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 165 poor density : 1120 time to evaluate : 5.574 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: 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 50 LEU cc_start: 0.9549 (mt) cc_final: 0.9191 (mt) REVERT: A 61 MET cc_start: 0.8807 (mtp) cc_final: 0.8304 (mmm) REVERT: A 65 GLN cc_start: 0.8857 (tt0) cc_final: 0.8501 (tt0) REVERT: A 68 GLU cc_start: 0.8909 (mt-10) cc_final: 0.8183 (mp0) REVERT: A 100 ASP cc_start: 0.8987 (t0) cc_final: 0.8537 (t0) REVERT: A 231 GLN cc_start: 0.9494 (mm-40) cc_final: 0.9131 (mm-40) REVERT: A 306 MET cc_start: 0.8900 (ptm) cc_final: 0.8412 (ppp) REVERT: A 324 GLU cc_start: 0.9282 (tt0) cc_final: 0.8814 (tm-30) REVERT: A 340 MET cc_start: 0.8518 (tpp) cc_final: 0.8183 (tpt) REVERT: A 346 MET cc_start: 0.8715 (ttt) cc_final: 0.8126 (tmm) REVERT: A 425 THR cc_start: 0.9504 (m) cc_final: 0.9095 (p) REVERT: A 437 LYS cc_start: 0.9490 (mmmm) cc_final: 0.9069 (tptp) REVERT: A 439 LEU cc_start: 0.9402 (tp) cc_final: 0.8899 (tp) REVERT: A 454 TYR cc_start: 0.8820 (p90) cc_final: 0.8609 (p90) REVERT: A 540 MET cc_start: 0.8755 (mtp) cc_final: 0.8464 (mtp) REVERT: A 550 MET cc_start: 0.9379 (ttm) cc_final: 0.8819 (ttm) REVERT: A 552 ARG cc_start: 0.9387 (ttt180) cc_final: 0.9160 (ttm-80) REVERT: A 570 ILE cc_start: 0.9664 (OUTLIER) cc_final: 0.9441 (tp) REVERT: A 596 LYS cc_start: 0.9425 (tttm) cc_final: 0.9105 (tppt) REVERT: A 608 MET cc_start: 0.9588 (ttm) cc_final: 0.9220 (ttp) REVERT: B 53 GLU cc_start: 0.9010 (pt0) cc_final: 0.8705 (pt0) REVERT: B 67 TYR cc_start: 0.8920 (m-10) cc_final: 0.8710 (m-10) REVERT: B 167 MET cc_start: 0.9124 (OUTLIER) cc_final: 0.8794 (mtt) REVERT: B 168 LEU cc_start: 0.9203 (tp) cc_final: 0.8956 (tp) REVERT: B 284 MET cc_start: 0.9258 (mmm) cc_final: 0.9016 (tpp) REVERT: B 316 SER cc_start: 0.9686 (p) cc_final: 0.9432 (m) REVERT: B 340 MET cc_start: 0.9364 (mtt) cc_final: 0.8599 (ttm) REVERT: B 347 MET cc_start: 0.8072 (ttm) cc_final: 0.7852 (ttm) REVERT: B 367 GLU cc_start: 0.8055 (OUTLIER) cc_final: 0.7494 (mp0) REVERT: B 387 GLU cc_start: 0.8798 (tp30) cc_final: 0.8173 (tm-30) REVERT: B 458 MET cc_start: 0.8796 (mtt) cc_final: 0.8583 (mtt) REVERT: B 472 PHE cc_start: 0.7587 (t80) cc_final: 0.7174 (t80) REVERT: B 540 MET cc_start: 0.9077 (ptp) cc_final: 0.8627 (mtt) REVERT: B 544 MET cc_start: 0.9453 (mtt) cc_final: 0.9130 (mmm) REVERT: B 584 MET cc_start: 0.8989 (mtm) cc_final: 0.7824 (mpp) REVERT: C 34 MET cc_start: 0.9212 (mmm) cc_final: 0.8738 (mmm) REVERT: C 39 MET cc_start: 0.9163 (mtm) cc_final: 0.8896 (mtm) REVERT: C 53 GLU cc_start: 0.8405 (tt0) cc_final: 0.7861 (tt0) REVERT: C 58 GLU cc_start: 0.8941 (mt-10) cc_final: 0.8589 (mp0) REVERT: C 166 ILE cc_start: 0.9539 (mm) cc_final: 0.9180 (tp) REVERT: C 173 ARG cc_start: 0.8486 (OUTLIER) cc_final: 0.7628 (pmt100) REVERT: C 231 GLN cc_start: 0.9141 (mm-40) cc_final: 0.8905 (mm-40) REVERT: C 232 ARG cc_start: 0.8765 (mtt90) cc_final: 0.8188 (mtm-85) REVERT: C 254 CYS cc_start: 0.8923 (m) cc_final: 0.8512 (m) REVERT: C 296 MET cc_start: 0.8603 (ttt) cc_final: 0.8156 (ttm) REVERT: C 318 MET cc_start: 0.9195 (mtt) cc_final: 0.8985 (mtt) REVERT: C 360 GLU cc_start: 0.9164 (tt0) cc_final: 0.8914 (tm-30) REVERT: C 367 GLU cc_start: 0.8904 (tp30) cc_final: 0.8431 (tp30) REVERT: C 368 MET cc_start: 0.9464 (mmm) cc_final: 0.8962 (tpp) REVERT: C 401 GLU cc_start: 0.7839 (tm-30) cc_final: 0.7629 (tm-30) REVERT: C 441 GLN cc_start: 0.9256 (mt0) cc_final: 0.9024 (mm-40) REVERT: C 487 GLU cc_start: 0.9429 (tp30) cc_final: 0.9070 (tm-30) REVERT: C 491 GLU cc_start: 0.9069 (mm-30) cc_final: 0.8601 (mm-30) REVERT: C 550 MET cc_start: 0.9067 (ttm) cc_final: 0.8682 (ttp) REVERT: C 573 HIS cc_start: 0.8973 (t70) cc_final: 0.8519 (t70) REVERT: D 113 GLU cc_start: 0.8949 (tt0) cc_final: 0.8408 (tm-30) REVERT: D 127 MET cc_start: 0.9038 (mtt) cc_final: 0.8777 (mtt) REVERT: D 128 LEU cc_start: 0.9207 (mt) cc_final: 0.8988 (tp) REVERT: D 180 MET cc_start: 0.9212 (mpp) cc_final: 0.8779 (mpp) REVERT: D 234 MET cc_start: 0.8077 (mtm) cc_final: 0.7470 (mtm) REVERT: D 238 MET cc_start: 0.8624 (tpp) cc_final: 0.8137 (tpt) REVERT: D 254 MET cc_start: 0.8376 (mmm) cc_final: 0.8091 (mmm) REVERT: D 268 THR cc_start: 0.9223 (p) cc_final: 0.8952 (t) REVERT: D 300 MET cc_start: 0.9427 (mmm) cc_final: 0.8741 (mmm) REVERT: D 305 GLU cc_start: 0.9211 (mt-10) cc_final: 0.8748 (mt-10) REVERT: D 330 ASP cc_start: 0.9043 (m-30) cc_final: 0.8655 (t0) REVERT: D 351 ILE cc_start: 0.9507 (mt) cc_final: 0.9274 (mm) REVERT: D 410 MET cc_start: 0.8756 (mtt) cc_final: 0.8470 (mtm) REVERT: E 88 GLU cc_start: 0.8541 (tt0) cc_final: 0.7957 (tm-30) REVERT: E 90 SER cc_start: 0.9358 (t) cc_final: 0.8637 (p) REVERT: E 153 ILE cc_start: 0.9142 (pt) cc_final: 0.8716 (tp) REVERT: E 234 MET cc_start: 0.9010 (mpp) cc_final: 0.8075 (mpp) REVERT: E 254 MET cc_start: 0.8924 (mmm) cc_final: 0.8669 (mmm) REVERT: E 333 THR cc_start: 0.8830 (m) cc_final: 0.8618 (p) REVERT: E 355 THR cc_start: 0.9141 (m) cc_final: 0.8602 (p) REVERT: E 356 MET cc_start: 0.8600 (mtp) cc_final: 0.8313 (ttm) REVERT: E 402 MET cc_start: 0.8400 (ttt) cc_final: 0.7853 (ttt) REVERT: E 417 ASP cc_start: 0.8888 (m-30) cc_final: 0.8626 (m-30) REVERT: E 452 LEU cc_start: 0.9478 (tt) cc_final: 0.9108 (mt) REVERT: F 70 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7612 (tm-30) REVERT: F 72 VAL cc_start: 0.9230 (OUTLIER) cc_final: 0.8832 (m) REVERT: F 76 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9142 (mm) REVERT: F 88 GLU cc_start: 0.8977 (tt0) cc_final: 0.8468 (tm-30) REVERT: F 127 MET cc_start: 0.9121 (mtp) cc_final: 0.8828 (mtp) REVERT: F 180 MET cc_start: 0.8357 (mmm) cc_final: 0.7975 (mmm) REVERT: F 254 MET cc_start: 0.8788 (mmm) cc_final: 0.8167 (mmm) REVERT: F 283 GLU cc_start: 0.9209 (mt-10) cc_final: 0.8822 (mt-10) REVERT: F 309 GLU cc_start: 0.9078 (tt0) cc_final: 0.8795 (mt-10) REVERT: F 327 MET cc_start: 0.9492 (ttm) cc_final: 0.9160 (ttm) REVERT: F 333 THR cc_start: 0.9457 (m) cc_final: 0.9183 (p) REVERT: F 360 ASP cc_start: 0.9013 (t0) cc_final: 0.8421 (t0) REVERT: F 402 MET cc_start: 0.9038 (ttm) cc_final: 0.8109 (ttt) REVERT: F 417 ASP cc_start: 0.9046 (m-30) cc_final: 0.8723 (m-30) REVERT: H 24 LYS cc_start: 0.9474 (tmmt) cc_final: 0.9230 (tmmt) REVERT: H 58 MET cc_start: 0.8262 (tmm) cc_final: 0.7874 (tmm) REVERT: H 78 ASP cc_start: 0.7900 (t0) cc_final: 0.7449 (t0) REVERT: H 192 ASP cc_start: 0.9060 (m-30) cc_final: 0.8578 (t0) REVERT: I 76 MET cc_start: 0.9620 (mmp) cc_final: 0.9318 (mmm) REVERT: I 89 ASP cc_start: 0.9474 (t0) cc_final: 0.9222 (t0) REVERT: I 93 ASP cc_start: 0.9315 (m-30) cc_final: 0.8978 (m-30) REVERT: I 129 GLU cc_start: 0.8940 (tp30) cc_final: 0.8415 (tm-30) REVERT: I 132 MET cc_start: 0.9113 (mtt) cc_final: 0.8819 (mtt) REVERT: I 182 GLU cc_start: 0.8363 (tt0) cc_final: 0.7752 (tp30) REVERT: I 210 GLU cc_start: 0.8885 (tm-30) cc_final: 0.8540 (tm-30) REVERT: J 129 GLU cc_start: 0.7983 (tt0) cc_final: 0.7523 (tm-30) REVERT: J 132 MET cc_start: 0.7925 (mmm) cc_final: 0.7305 (mmm) REVERT: J 207 MET cc_start: 0.9147 (tpp) cc_final: 0.8903 (tpp) REVERT: J 210 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8775 (mp0) REVERT: K 77 ASN cc_start: 0.9344 (m-40) cc_final: 0.8693 (p0) REVERT: K 93 ASP cc_start: 0.9482 (m-30) cc_final: 0.9236 (m-30) REVERT: K 97 GLU cc_start: 0.9408 (tp30) cc_final: 0.9074 (tp30) REVERT: K 129 GLU cc_start: 0.9192 (mm-30) cc_final: 0.8520 (tt0) REVERT: K 132 MET cc_start: 0.8016 (mmt) cc_final: 0.7454 (mmm) REVERT: K 175 GLU cc_start: 0.9267 (mp0) cc_final: 0.8783 (mm-30) REVERT: L 22 LEU cc_start: 0.8992 (mt) cc_final: 0.8573 (tp) REVERT: L 28 LEU cc_start: 0.8247 (tp) cc_final: 0.7824 (tp) REVERT: L 31 ASN cc_start: 0.8359 (p0) cc_final: 0.7983 (p0) REVERT: L 94 LYS cc_start: 0.8459 (ttpp) cc_final: 0.8206 (ttpp) REVERT: L 108 ARG cc_start: 0.9099 (tpp80) cc_final: 0.8726 (tpp80) REVERT: M 84 MET cc_start: 0.8994 (mtt) cc_final: 0.8780 (ttm) REVERT: M 102 MET cc_start: 0.9293 (mmm) cc_final: 0.8841 (mmm) REVERT: N 72 GLU cc_start: 0.9036 (mt-10) cc_final: 0.8788 (mm-30) REVERT: N 100 LEU cc_start: 0.9653 (mm) cc_final: 0.9382 (mm) REVERT: O 75 GLN cc_start: 0.9318 (tp-100) cc_final: 0.8928 (tp40) REVERT: O 79 ARG cc_start: 0.9154 (ptp-110) cc_final: 0.8455 (ptp90) REVERT: O 84 MET cc_start: 0.9483 (mmm) cc_final: 0.9270 (mmm) REVERT: Q 32 CYS cc_start: 0.9553 (m) cc_final: 0.9352 (m) REVERT: Q 115 MET cc_start: 0.9631 (mtp) cc_final: 0.9262 (ptp) REVERT: R 109 GLU cc_start: 0.9472 (mt-10) cc_final: 0.9254 (mm-30) REVERT: R 188 MET cc_start: 0.8457 (tpt) cc_final: 0.8009 (tpt) REVERT: S 10 MET cc_start: 0.8206 (ttm) cc_final: 0.7855 (ttm) REVERT: S 109 GLU cc_start: 0.9368 (mt-10) cc_final: 0.9120 (mm-30) REVERT: S 125 ASP cc_start: 0.9421 (p0) cc_final: 0.9177 (p0) REVERT: S 129 LYS cc_start: 0.9682 (mttt) cc_final: 0.9471 (ptpp) REVERT: S 188 MET cc_start: 0.8945 (tpp) cc_final: 0.8446 (tpp) REVERT: S 192 LYS cc_start: 0.9254 (mttt) cc_final: 0.8769 (mtpp) REVERT: S 225 LEU cc_start: 0.9626 (tp) cc_final: 0.9280 (pp) REVERT: S 234 MET cc_start: 0.8061 (tmm) cc_final: 0.7722 (ppp) REVERT: a 10 MET cc_start: 0.6297 (tmm) cc_final: 0.5814 (tpp) REVERT: a 375 GLN cc_start: 0.8137 (tp-100) cc_final: 0.7848 (tp-100) REVERT: a 594 LYS cc_start: 0.7922 (tttp) cc_final: 0.7654 (ttmt) REVERT: b 19 MET cc_start: 0.9057 (tmm) cc_final: 0.8731 (tmm) REVERT: b 41 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8513 (tp) REVERT: b 203 MET cc_start: 0.5611 (mmt) cc_final: 0.5096 (mmp) REVERT: c 421 MET cc_start: 0.8457 (ptt) cc_final: 0.8135 (mtt) REVERT: c 442 SER cc_start: 0.8707 (m) cc_final: 0.8366 (t) REVERT: d 223 ILE cc_start: 0.9373 (pt) cc_final: 0.8996 (tp) REVERT: g 13 PHE cc_start: 0.8250 (t80) cc_final: 0.7946 (t80) REVERT: g 26 SER cc_start: 0.8445 (m) cc_final: 0.8206 (p) REVERT: g 68 TYR cc_start: 0.8040 (m-10) cc_final: 0.7540 (m-10) REVERT: g 108 PHE cc_start: 0.7767 (m-80) cc_final: 0.7481 (m-80) REVERT: h 53 MET cc_start: 0.7874 (mmp) cc_final: 0.7523 (pmm) REVERT: h 90 PHE cc_start: 0.8227 (m-80) cc_final: 0.7582 (m-80) REVERT: h 136 ILE cc_start: 0.9108 (mm) cc_final: 0.8897 (pt) REVERT: h 144 TYR cc_start: 0.7742 (m-80) cc_final: 0.7478 (m-80) REVERT: i 53 MET cc_start: 0.8186 (mmt) cc_final: 0.7196 (ttt) REVERT: i 92 GLN cc_start: 0.8205 (mt0) cc_final: 0.7876 (mt0) REVERT: i 119 ARG cc_start: 0.9192 (ptp-110) cc_final: 0.8923 (ptp90) REVERT: j 23 MET cc_start: 0.8291 (OUTLIER) cc_final: 0.8049 (ppp) REVERT: j 37 SER cc_start: 0.8877 (m) cc_final: 0.8593 (p) REVERT: j 44 MET cc_start: 0.8669 (ppp) cc_final: 0.8377 (ppp) REVERT: j 47 MET cc_start: 0.9013 (ppp) cc_final: 0.8689 (ppp) REVERT: j 108 PHE cc_start: 0.8311 (OUTLIER) cc_final: 0.8095 (t80) REVERT: k 21 SER cc_start: 0.9225 (m) cc_final: 0.8710 (p) REVERT: k 68 TYR cc_start: 0.8662 (m-80) cc_final: 0.8403 (m-10) REVERT: k 108 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7542 (t80) REVERT: k 148 VAL cc_start: 0.8734 (t) cc_final: 0.8499 (p) REVERT: l 28 MET cc_start: 0.7954 (mmp) cc_final: 0.7726 (mmp) REVERT: l 126 ARG cc_start: 0.8176 (tpt90) cc_final: 0.7900 (mmm160) REVERT: m 131 MET cc_start: 0.6546 (ptt) cc_final: 0.5998 (ptt) REVERT: n 44 MET cc_start: 0.7195 (OUTLIER) cc_final: 0.6656 (tpt) REVERT: n 143 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8804 (mt) REVERT: o 10 TYR cc_start: 0.6215 (p90) cc_final: 0.5984 (p90) REVERT: p 303 TYR cc_start: 0.8350 (t80) cc_final: 0.7984 (t80) REVERT: p 336 ASP cc_start: 0.7644 (m-30) cc_final: 0.7167 (m-30) REVERT: p 340 TYR cc_start: 0.8009 (m-80) cc_final: 0.7689 (m-80) outliers start: 165 outliers final: 111 residues processed: 1215 average time/residue: 0.5711 time to fit residues: 1207.4206 Evaluate side-chains 1166 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1042 time to evaluate : 5.652 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 233 VAL Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 394 CYS Chi-restraints excluded: chain A residue 570 ILE Chi-restraints excluded: chain A residue 615 LEU Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 211 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 541 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 59 ILE Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 272 ILE Chi-restraints excluded: chain E residue 274 THR Chi-restraints excluded: chain E residue 394 VAL Chi-restraints excluded: chain F residue 70 GLU Chi-restraints excluded: chain F residue 72 VAL Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 76 LEU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain F residue 299 ASP Chi-restraints excluded: chain F residue 448 ASP Chi-restraints excluded: chain H residue 40 LEU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 119 TYR Chi-restraints excluded: chain H residue 151 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 167 ILE Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 462 LEU Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 610 LEU Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 637 GLN Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 41 LEU Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain d residue 33 TYR Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain d residue 310 PHE Chi-restraints excluded: chain g residue 7 ASN Chi-restraints excluded: chain g residue 61 MET Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain i residue 39 THR Chi-restraints excluded: chain i residue 141 LEU Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 108 PHE Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain j residue 147 ILE Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain m residue 140 VAL Chi-restraints excluded: chain n residue 44 MET Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 36 LYS Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain o residue 155 LYS Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 272 optimal weight: 9.9990 chunk 728 optimal weight: 30.0000 chunk 159 optimal weight: 7.9990 chunk 475 optimal weight: 30.0000 chunk 199 optimal weight: 0.9990 chunk 809 optimal weight: 6.9990 chunk 672 optimal weight: 5.9990 chunk 374 optimal weight: 7.9990 chunk 67 optimal weight: 0.0370 chunk 267 optimal weight: 0.8980 chunk 425 optimal weight: 4.9990 overall best weight: 2.5864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 484 GLN ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 27 GLN H 85 GLN ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 524 ASN ** b 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 438 HIS d 38 GLN ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 297 HIS ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 7 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7527 moved from start: 0.5123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 63459 Z= 0.241 Angle : 0.715 18.770 86074 Z= 0.359 Chirality : 0.045 0.337 10040 Planarity : 0.004 0.066 11108 Dihedral : 4.527 119.438 9063 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 14.47 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.07 % Favored : 96.92 % Rotamer: Outliers : 2.49 % Allowed : 17.09 % Favored : 80.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.54 (0.09), residues: 8372 helix: 1.96 (0.07), residues: 4976 sheet: -0.07 (0.19), residues: 692 loop : -0.41 (0.12), residues: 2704 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP a 808 HIS 0.007 0.001 HIS c 438 PHE 0.048 0.002 PHE i 137 TYR 0.069 0.002 TYR k 144 ARG 0.007 0.000 ARG E 314 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1275 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 152 poor density : 1123 time to evaluate : 5.806 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 50 LEU cc_start: 0.9525 (mt) cc_final: 0.9106 (mt) REVERT: A 61 MET cc_start: 0.8800 (mtp) cc_final: 0.8321 (mmm) REVERT: A 65 GLN cc_start: 0.8812 (tt0) cc_final: 0.8458 (tt0) REVERT: A 68 GLU cc_start: 0.8890 (mt-10) cc_final: 0.8644 (tt0) REVERT: A 100 ASP cc_start: 0.8951 (t0) cc_final: 0.8502 (t0) REVERT: A 231 GLN cc_start: 0.9475 (mm-40) cc_final: 0.9160 (mm-40) REVERT: A 306 MET cc_start: 0.8806 (ptm) cc_final: 0.8393 (ppp) REVERT: A 324 GLU cc_start: 0.9283 (tt0) cc_final: 0.8790 (tm-30) REVERT: A 340 MET cc_start: 0.8612 (tpp) cc_final: 0.8399 (mmm) REVERT: A 346 MET cc_start: 0.8785 (ttt) cc_final: 0.8225 (tmm) REVERT: A 362 SER cc_start: 0.9732 (t) cc_final: 0.9331 (p) REVERT: A 368 MET cc_start: 0.9251 (tpp) cc_final: 0.9043 (tpp) REVERT: A 425 THR cc_start: 0.9500 (m) cc_final: 0.9115 (p) REVERT: A 437 LYS cc_start: 0.9476 (mmmm) cc_final: 0.9037 (tptp) REVERT: A 439 LEU cc_start: 0.9430 (tp) cc_final: 0.8928 (tp) REVERT: A 550 MET cc_start: 0.9386 (ttm) cc_final: 0.8780 (ttm) REVERT: A 552 ARG cc_start: 0.9388 (ttt180) cc_final: 0.9136 (ttm-80) REVERT: A 596 LYS cc_start: 0.9442 (tttm) cc_final: 0.9165 (tppt) REVERT: A 608 MET cc_start: 0.9512 (ttm) cc_final: 0.9151 (ttp) REVERT: B 53 GLU cc_start: 0.9006 (pt0) cc_final: 0.8105 (pt0) REVERT: B 95 MET cc_start: 0.8346 (tpp) cc_final: 0.7906 (tpp) REVERT: B 167 MET cc_start: 0.9143 (OUTLIER) cc_final: 0.8828 (mtt) REVERT: B 168 LEU cc_start: 0.9223 (tp) cc_final: 0.8943 (tp) REVERT: B 284 MET cc_start: 0.9256 (mmm) cc_final: 0.8978 (tpp) REVERT: B 306 MET cc_start: 0.9081 (mmt) cc_final: 0.8581 (mmt) REVERT: B 316 SER cc_start: 0.9671 (p) cc_final: 0.9435 (m) REVERT: B 318 MET cc_start: 0.9028 (mmm) cc_final: 0.8727 (mmm) REVERT: B 340 MET cc_start: 0.9366 (mtt) cc_final: 0.8579 (ttm) REVERT: B 367 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7604 (mp0) REVERT: B 387 GLU cc_start: 0.8774 (tp30) cc_final: 0.8166 (tm-30) REVERT: B 426 LEU cc_start: 0.9565 (mt) cc_final: 0.9365 (mm) REVERT: B 458 MET cc_start: 0.8772 (mtt) cc_final: 0.8400 (mtt) REVERT: B 472 PHE cc_start: 0.7531 (t80) cc_final: 0.7111 (t80) REVERT: B 540 MET cc_start: 0.9053 (ptp) cc_final: 0.8533 (mtt) REVERT: B 544 MET cc_start: 0.9444 (mtt) cc_final: 0.9106 (mmm) REVERT: B 584 MET cc_start: 0.8974 (mtm) cc_final: 0.7757 (mpp) REVERT: C 34 MET cc_start: 0.9164 (mmm) cc_final: 0.8717 (mmm) REVERT: C 53 GLU cc_start: 0.8456 (tt0) cc_final: 0.7860 (tt0) REVERT: C 58 GLU cc_start: 0.8924 (mt-10) cc_final: 0.8574 (mp0) REVERT: C 95 MET cc_start: 0.8926 (mmm) cc_final: 0.8661 (mmm) REVERT: C 166 ILE cc_start: 0.9519 (mm) cc_final: 0.9215 (tp) REVERT: C 173 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.7627 (pmt100) REVERT: C 232 ARG cc_start: 0.8659 (mtt90) cc_final: 0.8444 (mtm-85) REVERT: C 254 CYS cc_start: 0.8940 (m) cc_final: 0.8541 (m) REVERT: C 296 MET cc_start: 0.8576 (ttt) cc_final: 0.8133 (ttm) REVERT: C 318 MET cc_start: 0.9173 (mtt) cc_final: 0.8947 (mtt) REVERT: C 360 GLU cc_start: 0.9154 (tt0) cc_final: 0.8870 (tm-30) REVERT: C 367 GLU cc_start: 0.8901 (tp30) cc_final: 0.8424 (tp30) REVERT: C 368 MET cc_start: 0.9468 (mmm) cc_final: 0.8978 (tpp) REVERT: C 441 GLN cc_start: 0.9250 (mt0) cc_final: 0.9043 (mm-40) REVERT: C 487 GLU cc_start: 0.9421 (tp30) cc_final: 0.9019 (tm-30) REVERT: C 491 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8540 (mm-30) REVERT: C 550 MET cc_start: 0.9090 (ttm) cc_final: 0.8662 (ttp) REVERT: C 573 HIS cc_start: 0.8973 (t70) cc_final: 0.8493 (t70) REVERT: C 608 MET cc_start: 0.9199 (mtm) cc_final: 0.8914 (ptm) REVERT: D 113 GLU cc_start: 0.8941 (tt0) cc_final: 0.8406 (tm-30) REVERT: D 127 MET cc_start: 0.9125 (mtt) cc_final: 0.8729 (mtt) REVERT: D 169 MET cc_start: 0.8542 (ttt) cc_final: 0.8331 (tmm) REVERT: D 180 MET cc_start: 0.9208 (mpp) cc_final: 0.8753 (mpp) REVERT: D 234 MET cc_start: 0.8007 (mtm) cc_final: 0.7339 (mtm) REVERT: D 238 MET cc_start: 0.8565 (tpp) cc_final: 0.8166 (tpt) REVERT: D 254 MET cc_start: 0.8426 (mmm) cc_final: 0.8011 (mmm) REVERT: D 268 THR cc_start: 0.9239 (p) cc_final: 0.8946 (t) REVERT: D 300 MET cc_start: 0.9380 (mmm) cc_final: 0.8803 (mmm) REVERT: D 305 GLU cc_start: 0.9212 (mt-10) cc_final: 0.8745 (mt-10) REVERT: D 330 ASP cc_start: 0.9043 (m-30) cc_final: 0.8640 (t0) REVERT: D 351 ILE cc_start: 0.9519 (mt) cc_final: 0.9295 (mm) REVERT: D 410 MET cc_start: 0.8723 (mtt) cc_final: 0.8392 (mtm) REVERT: E 88 GLU cc_start: 0.8525 (tt0) cc_final: 0.7911 (tm-30) REVERT: E 153 ILE cc_start: 0.9113 (pt) cc_final: 0.8712 (tp) REVERT: E 180 MET cc_start: 0.8956 (mmm) cc_final: 0.8643 (mmm) REVERT: E 234 MET cc_start: 0.8976 (mpp) cc_final: 0.8772 (mmt) REVERT: E 254 MET cc_start: 0.8920 (mmm) cc_final: 0.8693 (mmm) REVERT: E 300 MET cc_start: 0.9045 (mmm) cc_final: 0.8615 (mmp) REVERT: E 355 THR cc_start: 0.9104 (m) cc_final: 0.8530 (p) REVERT: E 356 MET cc_start: 0.8557 (mtp) cc_final: 0.8295 (ttm) REVERT: E 402 MET cc_start: 0.8231 (ttt) cc_final: 0.7856 (ttt) REVERT: E 417 ASP cc_start: 0.8899 (m-30) cc_final: 0.8621 (m-30) REVERT: E 452 LEU cc_start: 0.9487 (tt) cc_final: 0.9088 (mt) REVERT: F 70 GLU cc_start: 0.8169 (OUTLIER) cc_final: 0.7819 (tt0) REVERT: F 76 LEU cc_start: 0.9395 (OUTLIER) cc_final: 0.9123 (mm) REVERT: F 88 GLU cc_start: 0.8957 (tt0) cc_final: 0.8432 (tm-30) REVERT: F 127 MET cc_start: 0.9040 (mtp) cc_final: 0.8772 (mtp) REVERT: F 180 MET cc_start: 0.8405 (mmm) cc_final: 0.8024 (mmm) REVERT: F 254 MET cc_start: 0.8512 (mmm) cc_final: 0.8118 (mmm) REVERT: F 283 GLU cc_start: 0.9188 (mt-10) cc_final: 0.8801 (mt-10) REVERT: F 300 MET cc_start: 0.9140 (mmp) cc_final: 0.8755 (mmm) REVERT: F 309 GLU cc_start: 0.9095 (tt0) cc_final: 0.8818 (mt-10) REVERT: F 327 MET cc_start: 0.9491 (ttm) cc_final: 0.9180 (ttm) REVERT: F 333 THR cc_start: 0.9423 (m) cc_final: 0.9149 (p) REVERT: F 360 ASP cc_start: 0.9007 (t0) cc_final: 0.8374 (t0) REVERT: F 402 MET cc_start: 0.8996 (ttm) cc_final: 0.8138 (ttt) REVERT: F 410 MET cc_start: 0.8971 (mtp) cc_final: 0.8659 (ptp) REVERT: F 417 ASP cc_start: 0.9017 (m-30) cc_final: 0.8669 (m-30) REVERT: H 24 LYS cc_start: 0.9441 (tmmt) cc_final: 0.9217 (tmmt) REVERT: H 58 MET cc_start: 0.8420 (OUTLIER) cc_final: 0.7921 (tmm) REVERT: H 78 ASP cc_start: 0.7907 (t0) cc_final: 0.7433 (t0) REVERT: H 152 GLN cc_start: 0.9105 (mm110) cc_final: 0.8820 (mm-40) REVERT: H 192 ASP cc_start: 0.9067 (m-30) cc_final: 0.8539 (t0) REVERT: I 76 MET cc_start: 0.9621 (mmp) cc_final: 0.9282 (mmm) REVERT: I 89 ASP cc_start: 0.9471 (t0) cc_final: 0.9211 (t0) REVERT: I 93 ASP cc_start: 0.9321 (m-30) cc_final: 0.8962 (m-30) REVERT: I 129 GLU cc_start: 0.8886 (tp30) cc_final: 0.8268 (mm-30) REVERT: I 164 ASP cc_start: 0.9403 (t0) cc_final: 0.8916 (p0) REVERT: I 182 GLU cc_start: 0.8314 (tt0) cc_final: 0.7819 (tp30) REVERT: I 201 ASP cc_start: 0.9218 (m-30) cc_final: 0.8843 (p0) REVERT: I 210 GLU cc_start: 0.8928 (tm-30) cc_final: 0.8557 (tm-30) REVERT: J 129 GLU cc_start: 0.7928 (tt0) cc_final: 0.7425 (tm-30) REVERT: J 132 MET cc_start: 0.8106 (mmm) cc_final: 0.7383 (mmm) REVERT: J 207 MET cc_start: 0.9160 (tpp) cc_final: 0.8572 (tpp) REVERT: J 210 GLU cc_start: 0.9144 (mt-10) cc_final: 0.8695 (mt-10) REVERT: K 93 ASP cc_start: 0.9479 (m-30) cc_final: 0.9203 (m-30) REVERT: K 97 GLU cc_start: 0.9397 (tp30) cc_final: 0.9035 (tp30) REVERT: K 129 GLU cc_start: 0.9239 (mm-30) cc_final: 0.8508 (tt0) REVERT: K 132 MET cc_start: 0.8072 (mmt) cc_final: 0.7385 (mmt) REVERT: K 133 ILE cc_start: 0.9589 (mp) cc_final: 0.9385 (pt) REVERT: K 175 GLU cc_start: 0.9273 (mp0) cc_final: 0.8816 (mm-30) REVERT: L 22 LEU cc_start: 0.8981 (mt) cc_final: 0.8604 (tp) REVERT: L 31 ASN cc_start: 0.8301 (p0) cc_final: 0.7868 (p0) REVERT: L 94 LYS cc_start: 0.8410 (ttpp) cc_final: 0.8189 (ttpp) REVERT: M 84 MET cc_start: 0.9030 (mtt) cc_final: 0.8830 (ttm) REVERT: M 102 MET cc_start: 0.9280 (mmm) cc_final: 0.8831 (mmm) REVERT: N 72 GLU cc_start: 0.9053 (mt-10) cc_final: 0.8777 (mm-30) REVERT: N 100 LEU cc_start: 0.9644 (mm) cc_final: 0.9367 (mm) REVERT: O 75 GLN cc_start: 0.9301 (tp-100) cc_final: 0.8903 (tp40) REVERT: O 79 ARG cc_start: 0.9150 (ptp-110) cc_final: 0.8517 (ptp90) REVERT: O 84 MET cc_start: 0.9464 (mmm) cc_final: 0.9262 (mmm) REVERT: Q 115 MET cc_start: 0.9590 (mtp) cc_final: 0.9275 (ptp) REVERT: R 109 GLU cc_start: 0.9465 (mt-10) cc_final: 0.9246 (mm-30) REVERT: R 126 TYR cc_start: 0.9435 (m-80) cc_final: 0.9105 (m-10) REVERT: R 155 MET cc_start: 0.9458 (mtp) cc_final: 0.9191 (ttt) REVERT: R 188 MET cc_start: 0.8515 (tpt) cc_final: 0.8057 (tpt) REVERT: S 10 MET cc_start: 0.8272 (ttm) cc_final: 0.7933 (ttm) REVERT: S 109 GLU cc_start: 0.9366 (mt-10) cc_final: 0.9107 (mm-30) REVERT: S 125 ASP cc_start: 0.9420 (p0) cc_final: 0.9168 (p0) REVERT: S 129 LYS cc_start: 0.9679 (mttt) cc_final: 0.9468 (ptpp) REVERT: S 188 MET cc_start: 0.8926 (tpp) cc_final: 0.8413 (tpp) REVERT: S 192 LYS cc_start: 0.9240 (mttt) cc_final: 0.8757 (mtpp) REVERT: S 225 LEU cc_start: 0.9642 (tp) cc_final: 0.9267 (pp) REVERT: a 10 MET cc_start: 0.6174 (tmm) cc_final: 0.5760 (tpp) REVERT: a 406 MET cc_start: 0.6732 (mmt) cc_final: 0.5441 (mmm) REVERT: a 594 LYS cc_start: 0.7954 (tttp) cc_final: 0.7692 (ttmt) REVERT: a 791 LEU cc_start: 0.6860 (mt) cc_final: 0.6657 (mt) REVERT: b 41 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8528 (tp) REVERT: b 203 MET cc_start: 0.5784 (mmt) cc_final: 0.5344 (mmp) REVERT: c 421 MET cc_start: 0.8467 (ptt) cc_final: 0.8171 (mtt) REVERT: c 435 TYR cc_start: 0.8775 (t80) cc_final: 0.8514 (t80) REVERT: c 442 SER cc_start: 0.8753 (m) cc_final: 0.8244 (p) REVERT: d 223 ILE cc_start: 0.9374 (pt) cc_final: 0.8988 (tp) REVERT: g 13 PHE cc_start: 0.8190 (t80) cc_final: 0.7903 (t80) REVERT: g 25 PHE cc_start: 0.8607 (m-80) cc_final: 0.8393 (m-80) REVERT: g 26 SER cc_start: 0.8640 (m) cc_final: 0.8389 (p) REVERT: g 108 PHE cc_start: 0.7714 (m-80) cc_final: 0.7462 (m-80) REVERT: h 53 MET cc_start: 0.7878 (mmp) cc_final: 0.7535 (pmm) REVERT: h 90 PHE cc_start: 0.8227 (m-80) cc_final: 0.7574 (m-80) REVERT: h 131 MET cc_start: 0.7817 (ppp) cc_final: 0.7316 (ppp) REVERT: h 137 PHE cc_start: 0.8952 (OUTLIER) cc_final: 0.8442 (t80) REVERT: i 53 MET cc_start: 0.8134 (mmt) cc_final: 0.7224 (ttt) REVERT: i 68 TYR cc_start: 0.8763 (m-10) cc_final: 0.8293 (m-80) REVERT: i 92 GLN cc_start: 0.8190 (mt0) cc_final: 0.7924 (mt0) REVERT: j 23 MET cc_start: 0.8286 (OUTLIER) cc_final: 0.8054 (ppp) REVERT: j 37 SER cc_start: 0.8823 (m) cc_final: 0.8556 (p) REVERT: j 47 MET cc_start: 0.8990 (ppp) cc_final: 0.8664 (ppp) REVERT: j 68 TYR cc_start: 0.9057 (m-10) cc_final: 0.8852 (m-80) REVERT: k 21 SER cc_start: 0.9194 (m) cc_final: 0.8844 (p) REVERT: k 25 PHE cc_start: 0.8795 (m-80) cc_final: 0.8289 (m-80) REVERT: k 61 MET cc_start: 0.8456 (mmt) cc_final: 0.7737 (mtt) REVERT: k 108 PHE cc_start: 0.8022 (OUTLIER) cc_final: 0.7564 (t80) REVERT: k 148 VAL cc_start: 0.8719 (t) cc_final: 0.8501 (p) REVERT: l 47 MET cc_start: 0.6623 (ppp) cc_final: 0.6300 (ppp) REVERT: l 126 ARG cc_start: 0.8143 (tpt90) cc_final: 0.7871 (mmm160) REVERT: l 131 MET cc_start: 0.7528 (tpp) cc_final: 0.7010 (tpt) REVERT: m 131 MET cc_start: 0.6494 (ptt) cc_final: 0.5877 (ptt) REVERT: m 144 TYR cc_start: 0.8223 (m-80) cc_final: 0.7989 (m-80) REVERT: n 17 MET cc_start: 0.7548 (mmt) cc_final: 0.7206 (mpp) REVERT: n 110 ILE cc_start: 0.8690 (mm) cc_final: 0.8468 (mm) REVERT: n 131 MET cc_start: 0.7787 (ppp) cc_final: 0.7129 (ppp) REVERT: o 76 ILE cc_start: 0.8522 (mm) cc_final: 0.8303 (mm) REVERT: p 336 ASP cc_start: 0.7633 (m-30) cc_final: 0.7366 (m-30) outliers start: 152 outliers final: 100 residues processed: 1212 average time/residue: 0.5387 time to fit residues: 1140.0488 Evaluate side-chains 1144 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 1034 time to evaluate : 5.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 450 TRP Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 179 ILE Chi-restraints excluded: chain C residue 211 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 392 VAL Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 59 ILE Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 273 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 447 ASP Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 257 VAL Chi-restraints excluded: chain E residue 354 LEU Chi-restraints excluded: chain E residue 394 VAL Chi-restraints excluded: chain F residue 70 GLU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 76 LEU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain F residue 299 ASP Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 119 TYR Chi-restraints excluded: chain H residue 151 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 167 ILE Chi-restraints excluded: chain K residue 208 MET Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 86 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain a residue 363 THR Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 462 LEU Chi-restraints excluded: chain a residue 543 ILE Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 637 GLN Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 41 LEU Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 137 PHE Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 104 LEU Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain k residue 59 VAL Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain l residue 57 ILE Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain m residue 140 VAL Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 780 optimal weight: 6.9990 chunk 91 optimal weight: 5.9990 chunk 461 optimal weight: 9.9990 chunk 591 optimal weight: 50.0000 chunk 458 optimal weight: 0.8980 chunk 681 optimal weight: 0.9990 chunk 452 optimal weight: 9.9990 chunk 806 optimal weight: 0.0050 chunk 504 optimal weight: 20.0000 chunk 491 optimal weight: 0.7980 chunk 372 optimal weight: 40.0000 overall best weight: 1.7398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 146 HIS ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 85 GLN K 77 ASN L 68 GLN ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 751 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7515 moved from start: 0.5329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 63459 Z= 0.216 Angle : 0.726 15.757 86074 Z= 0.363 Chirality : 0.045 0.348 10040 Planarity : 0.004 0.060 11108 Dihedral : 4.513 117.089 9063 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 14.60 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.17 % Favored : 96.82 % Rotamer: Outliers : 2.33 % Allowed : 18.39 % Favored : 79.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.09), residues: 8372 helix: 1.95 (0.07), residues: 4964 sheet: -0.00 (0.20), residues: 668 loop : -0.37 (0.12), residues: 2740 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP a 808 HIS 0.006 0.001 HIS a 749 PHE 0.047 0.002 PHE j 108 TYR 0.076 0.002 TYR k 144 ARG 0.005 0.000 ARG L 32 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1282 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 1140 time to evaluate : 5.786 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: 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 50 LEU cc_start: 0.9516 (mt) cc_final: 0.8980 (mt) REVERT: A 61 MET cc_start: 0.8788 (mtp) cc_final: 0.8316 (mmm) REVERT: A 65 GLN cc_start: 0.8758 (tt0) cc_final: 0.8355 (tt0) REVERT: A 68 GLU cc_start: 0.8834 (mt-10) cc_final: 0.8589 (tt0) REVERT: A 231 GLN cc_start: 0.9441 (mm-40) cc_final: 0.9051 (mm-40) REVERT: A 306 MET cc_start: 0.8782 (ptm) cc_final: 0.8383 (ppp) REVERT: A 324 GLU cc_start: 0.9278 (tt0) cc_final: 0.8762 (tm-30) REVERT: A 362 SER cc_start: 0.9722 (t) cc_final: 0.9316 (p) REVERT: A 404 VAL cc_start: 0.9315 (OUTLIER) cc_final: 0.8925 (m) REVERT: A 425 THR cc_start: 0.9511 (m) cc_final: 0.9093 (p) REVERT: A 437 LYS cc_start: 0.9472 (mmmm) cc_final: 0.9028 (tptp) REVERT: A 439 LEU cc_start: 0.9425 (tp) cc_final: 0.8921 (tp) REVERT: A 550 MET cc_start: 0.9362 (ttm) cc_final: 0.8769 (ttm) REVERT: A 552 ARG cc_start: 0.9362 (ttt180) cc_final: 0.9125 (ttm-80) REVERT: A 596 LYS cc_start: 0.9445 (tttm) cc_final: 0.9165 (tppt) REVERT: A 608 MET cc_start: 0.9544 (ttm) cc_final: 0.9212 (ttt) REVERT: B 53 GLU cc_start: 0.9001 (pt0) cc_final: 0.8186 (pt0) REVERT: B 95 MET cc_start: 0.8452 (tpp) cc_final: 0.8125 (tpp) REVERT: B 167 MET cc_start: 0.9159 (OUTLIER) cc_final: 0.8842 (mtt) REVERT: B 168 LEU cc_start: 0.9222 (tp) cc_final: 0.8935 (tp) REVERT: B 284 MET cc_start: 0.9256 (mmm) cc_final: 0.8964 (tpp) REVERT: B 306 MET cc_start: 0.9160 (mmt) cc_final: 0.8665 (mmt) REVERT: B 340 MET cc_start: 0.9375 (mtt) cc_final: 0.8568 (ttm) REVERT: B 367 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7595 (mp0) REVERT: B 387 GLU cc_start: 0.8789 (tp30) cc_final: 0.8167 (tm-30) REVERT: B 426 LEU cc_start: 0.9540 (mt) cc_final: 0.9319 (mm) REVERT: B 458 MET cc_start: 0.8776 (mtt) cc_final: 0.8272 (mtt) REVERT: B 459 ARG cc_start: 0.8563 (mmp80) cc_final: 0.8338 (mmp80) REVERT: B 472 PHE cc_start: 0.7479 (t80) cc_final: 0.7062 (t80) REVERT: B 540 MET cc_start: 0.9052 (ptp) cc_final: 0.8542 (mtt) REVERT: B 544 MET cc_start: 0.9487 (mtt) cc_final: 0.9066 (mmm) REVERT: B 584 MET cc_start: 0.8967 (mtm) cc_final: 0.7598 (mpp) REVERT: C 34 MET cc_start: 0.9139 (mmm) cc_final: 0.8726 (mmm) REVERT: C 53 GLU cc_start: 0.8489 (tt0) cc_final: 0.7881 (tt0) REVERT: C 57 LEU cc_start: 0.9445 (mm) cc_final: 0.9024 (mm) REVERT: C 58 GLU cc_start: 0.8907 (mt-10) cc_final: 0.8544 (mp0) REVERT: C 95 MET cc_start: 0.8889 (mmm) cc_final: 0.8628 (mmm) REVERT: C 166 ILE cc_start: 0.9509 (mm) cc_final: 0.9225 (tp) REVERT: C 173 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7637 (pmt100) REVERT: C 232 ARG cc_start: 0.8666 (mtt90) cc_final: 0.8417 (mtm-85) REVERT: C 254 CYS cc_start: 0.8960 (m) cc_final: 0.8554 (m) REVERT: C 296 MET cc_start: 0.8544 (ttt) cc_final: 0.8127 (ttm) REVERT: C 360 GLU cc_start: 0.9118 (tt0) cc_final: 0.8862 (tm-30) REVERT: C 367 GLU cc_start: 0.8849 (tp30) cc_final: 0.8423 (tp30) REVERT: C 368 MET cc_start: 0.9464 (mmm) cc_final: 0.8965 (tpp) REVERT: C 392 VAL cc_start: 0.9472 (OUTLIER) cc_final: 0.9196 (p) REVERT: C 441 GLN cc_start: 0.9243 (mt0) cc_final: 0.8999 (mm-40) REVERT: C 487 GLU cc_start: 0.9410 (tp30) cc_final: 0.9021 (tm-30) REVERT: C 491 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8571 (mm-30) REVERT: C 550 MET cc_start: 0.9134 (ttm) cc_final: 0.8674 (ttp) REVERT: C 573 HIS cc_start: 0.8969 (t70) cc_final: 0.8446 (t70) REVERT: C 608 MET cc_start: 0.9187 (mtm) cc_final: 0.8895 (ptm) REVERT: D 113 GLU cc_start: 0.8922 (tt0) cc_final: 0.8326 (tp30) REVERT: D 127 MET cc_start: 0.9172 (mtt) cc_final: 0.8970 (mtt) REVERT: D 169 MET cc_start: 0.8582 (ttt) cc_final: 0.8277 (tmm) REVERT: D 180 MET cc_start: 0.9210 (mpp) cc_final: 0.8751 (mpp) REVERT: D 238 MET cc_start: 0.8543 (tpp) cc_final: 0.8159 (tpt) REVERT: D 254 MET cc_start: 0.8534 (mmm) cc_final: 0.8309 (mmm) REVERT: D 268 THR cc_start: 0.9209 (p) cc_final: 0.8919 (t) REVERT: D 270 GLU cc_start: 0.9222 (tt0) cc_final: 0.8859 (tt0) REVERT: D 300 MET cc_start: 0.8809 (mmm) cc_final: 0.8433 (mmm) REVERT: D 305 GLU cc_start: 0.9235 (mt-10) cc_final: 0.8784 (mt-10) REVERT: D 316 GLU cc_start: 0.9091 (tp30) cc_final: 0.8781 (tp30) REVERT: D 330 ASP cc_start: 0.8996 (m-30) cc_final: 0.8564 (t0) REVERT: D 351 ILE cc_start: 0.9552 (mt) cc_final: 0.9307 (mm) REVERT: D 410 MET cc_start: 0.8713 (mtt) cc_final: 0.8396 (mtm) REVERT: E 88 GLU cc_start: 0.8568 (tt0) cc_final: 0.8095 (tm-30) REVERT: E 153 ILE cc_start: 0.9093 (pt) cc_final: 0.8717 (tp) REVERT: E 169 MET cc_start: 0.8807 (tmm) cc_final: 0.8582 (tmm) REVERT: E 180 MET cc_start: 0.8987 (mmm) cc_final: 0.8625 (mmm) REVERT: E 254 MET cc_start: 0.9016 (mmm) cc_final: 0.8783 (mmm) REVERT: E 300 MET cc_start: 0.9044 (mmm) cc_final: 0.8618 (mmp) REVERT: E 355 THR cc_start: 0.9093 (m) cc_final: 0.8507 (p) REVERT: E 356 MET cc_start: 0.8541 (mtp) cc_final: 0.8285 (ttm) REVERT: E 400 ARG cc_start: 0.7745 (tpm170) cc_final: 0.7354 (tpm170) REVERT: E 402 MET cc_start: 0.7955 (ttt) cc_final: 0.7665 (ttt) REVERT: E 410 MET cc_start: 0.8712 (mtm) cc_final: 0.7750 (ptp) REVERT: E 417 ASP cc_start: 0.8851 (m-30) cc_final: 0.8556 (m-30) REVERT: E 452 LEU cc_start: 0.9486 (tt) cc_final: 0.9088 (mt) REVERT: F 70 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7784 (tt0) REVERT: F 88 GLU cc_start: 0.8952 (tt0) cc_final: 0.8408 (tm-30) REVERT: F 127 MET cc_start: 0.8930 (mtp) cc_final: 0.8668 (mtp) REVERT: F 197 LEU cc_start: 0.8933 (mt) cc_final: 0.8457 (mt) REVERT: F 254 MET cc_start: 0.8560 (mmm) cc_final: 0.8274 (mmm) REVERT: F 283 GLU cc_start: 0.9188 (mt-10) cc_final: 0.8795 (mt-10) REVERT: F 300 MET cc_start: 0.9064 (mmp) cc_final: 0.8673 (mmm) REVERT: F 309 GLU cc_start: 0.9084 (tt0) cc_final: 0.8792 (mt-10) REVERT: F 327 MET cc_start: 0.9461 (ttm) cc_final: 0.9159 (ttm) REVERT: F 333 THR cc_start: 0.9393 (m) cc_final: 0.9103 (p) REVERT: F 360 ASP cc_start: 0.8953 (t0) cc_final: 0.8378 (t0) REVERT: F 402 MET cc_start: 0.8991 (ttm) cc_final: 0.8087 (ttt) REVERT: F 410 MET cc_start: 0.8990 (mtp) cc_final: 0.8601 (ptp) REVERT: F 417 ASP cc_start: 0.9037 (m-30) cc_final: 0.8703 (m-30) REVERT: F 423 TYR cc_start: 0.8632 (m-80) cc_final: 0.7939 (m-80) REVERT: F 464 THR cc_start: 0.9074 (p) cc_final: 0.8727 (p) REVERT: H 14 MET cc_start: 0.8899 (tpp) cc_final: 0.8122 (tpp) REVERT: H 58 MET cc_start: 0.8423 (OUTLIER) cc_final: 0.8002 (tmm) REVERT: H 78 ASP cc_start: 0.7813 (t0) cc_final: 0.7342 (t0) REVERT: H 192 ASP cc_start: 0.9049 (m-30) cc_final: 0.8784 (t70) REVERT: I 76 MET cc_start: 0.9587 (mmp) cc_final: 0.9232 (mmm) REVERT: I 89 ASP cc_start: 0.9467 (t0) cc_final: 0.9190 (t0) REVERT: I 93 ASP cc_start: 0.9314 (m-30) cc_final: 0.8888 (m-30) REVERT: I 129 GLU cc_start: 0.8806 (tp30) cc_final: 0.8245 (mm-30) REVERT: I 132 MET cc_start: 0.9013 (mtt) cc_final: 0.8135 (mtt) REVERT: I 155 TYR cc_start: 0.9580 (t80) cc_final: 0.9202 (t80) REVERT: I 164 ASP cc_start: 0.9454 (t0) cc_final: 0.8964 (p0) REVERT: I 182 GLU cc_start: 0.8264 (tt0) cc_final: 0.7858 (tt0) REVERT: I 201 ASP cc_start: 0.9294 (m-30) cc_final: 0.8934 (p0) REVERT: I 202 LEU cc_start: 0.9735 (mt) cc_final: 0.9396 (mt) REVERT: I 210 GLU cc_start: 0.8898 (tm-30) cc_final: 0.8518 (tm-30) REVERT: J 129 GLU cc_start: 0.7859 (tt0) cc_final: 0.7430 (tm-30) REVERT: J 132 MET cc_start: 0.8107 (mmm) cc_final: 0.7448 (mmm) REVERT: J 207 MET cc_start: 0.9168 (tpp) cc_final: 0.8595 (tpp) REVERT: J 210 GLU cc_start: 0.9140 (mt-10) cc_final: 0.8888 (tm-30) REVERT: K 93 ASP cc_start: 0.9479 (m-30) cc_final: 0.9208 (m-30) REVERT: K 97 GLU cc_start: 0.9400 (tp30) cc_final: 0.9021 (tp30) REVERT: K 129 GLU cc_start: 0.9310 (mm-30) cc_final: 0.8613 (tt0) REVERT: K 132 MET cc_start: 0.8224 (mmt) cc_final: 0.7931 (mmt) REVERT: K 133 ILE cc_start: 0.9569 (mp) cc_final: 0.9359 (pt) REVERT: K 175 GLU cc_start: 0.9276 (mp0) cc_final: 0.8820 (mm-30) REVERT: L 22 LEU cc_start: 0.8942 (mt) cc_final: 0.8510 (tp) REVERT: L 31 ASN cc_start: 0.8236 (p0) cc_final: 0.7743 (p0) REVERT: L 56 LEU cc_start: 0.9087 (mt) cc_final: 0.8753 (pp) REVERT: L 110 LYS cc_start: 0.8467 (mmtm) cc_final: 0.8216 (mmtm) REVERT: M 102 MET cc_start: 0.9276 (mmm) cc_final: 0.8832 (mmm) REVERT: N 72 GLU cc_start: 0.9008 (mt-10) cc_final: 0.8771 (mm-30) REVERT: N 84 MET cc_start: 0.9292 (mtm) cc_final: 0.8740 (ttm) REVERT: N 100 LEU cc_start: 0.9649 (mm) cc_final: 0.9361 (mm) REVERT: O 75 GLN cc_start: 0.9313 (tp-100) cc_final: 0.8924 (tp40) REVERT: Q 115 MET cc_start: 0.9589 (mtp) cc_final: 0.9303 (ptp) REVERT: R 109 GLU cc_start: 0.9429 (mt-10) cc_final: 0.9225 (mm-30) REVERT: R 115 MET cc_start: 0.9270 (mmt) cc_final: 0.8833 (tpp) REVERT: R 122 TRP cc_start: 0.8177 (t-100) cc_final: 0.7830 (t-100) REVERT: R 126 TYR cc_start: 0.9319 (m-80) cc_final: 0.8953 (m-10) REVERT: R 155 MET cc_start: 0.9433 (mtp) cc_final: 0.9163 (ttt) REVERT: R 188 MET cc_start: 0.8571 (tpt) cc_final: 0.8145 (tpt) REVERT: R 199 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9211 (mm) REVERT: S 10 MET cc_start: 0.8303 (ttm) cc_final: 0.7961 (ttm) REVERT: S 109 GLU cc_start: 0.9389 (mt-10) cc_final: 0.9153 (mm-30) REVERT: S 115 MET cc_start: 0.9710 (mtp) cc_final: 0.9478 (mtm) REVERT: S 125 ASP cc_start: 0.9414 (p0) cc_final: 0.9070 (p0) REVERT: S 129 LYS cc_start: 0.9694 (mttt) cc_final: 0.9461 (ptpp) REVERT: S 188 MET cc_start: 0.8958 (tpp) cc_final: 0.8454 (tpp) REVERT: S 192 LYS cc_start: 0.9232 (mttt) cc_final: 0.8747 (mtpp) REVERT: S 225 LEU cc_start: 0.9633 (tp) cc_final: 0.9285 (pp) REVERT: a 10 MET cc_start: 0.6063 (tmm) cc_final: 0.5644 (tpp) REVERT: a 406 MET cc_start: 0.6700 (mmt) cc_final: 0.5441 (mmm) REVERT: a 594 LYS cc_start: 0.7935 (tttp) cc_final: 0.7702 (ttmt) REVERT: a 791 LEU cc_start: 0.6959 (mt) cc_final: 0.6690 (mt) REVERT: b 19 MET cc_start: 0.9030 (tmm) cc_final: 0.8718 (tmm) REVERT: b 41 LEU cc_start: 0.8689 (OUTLIER) cc_final: 0.8476 (tp) REVERT: b 107 MET cc_start: 0.6028 (mmt) cc_final: 0.5709 (mmm) REVERT: b 203 MET cc_start: 0.5821 (mmt) cc_final: 0.5333 (mmp) REVERT: c 421 MET cc_start: 0.8432 (ptt) cc_final: 0.8221 (mtt) REVERT: c 435 TYR cc_start: 0.8771 (t80) cc_final: 0.8542 (t80) REVERT: c 442 SER cc_start: 0.8607 (m) cc_final: 0.8075 (p) REVERT: d 45 LEU cc_start: 0.9233 (tp) cc_final: 0.9028 (mt) REVERT: d 152 ASN cc_start: 0.9489 (m-40) cc_final: 0.9217 (m110) REVERT: d 223 ILE cc_start: 0.9365 (pt) cc_final: 0.8985 (tp) REVERT: g 13 PHE cc_start: 0.8131 (t80) cc_final: 0.7930 (t80) REVERT: g 25 PHE cc_start: 0.8557 (m-80) cc_final: 0.8216 (m-80) REVERT: g 26 SER cc_start: 0.8724 (m) cc_final: 0.8450 (p) REVERT: g 32 TYR cc_start: 0.8240 (t80) cc_final: 0.8038 (t80) REVERT: g 108 PHE cc_start: 0.7690 (m-80) cc_final: 0.7448 (m-80) REVERT: h 53 MET cc_start: 0.7877 (mmp) cc_final: 0.7515 (pmm) REVERT: h 90 PHE cc_start: 0.8219 (m-80) cc_final: 0.7443 (m-80) REVERT: h 131 MET cc_start: 0.7900 (ppp) cc_final: 0.7472 (ppp) REVERT: h 137 PHE cc_start: 0.8942 (OUTLIER) cc_final: 0.8671 (t80) REVERT: h 143 LEU cc_start: 0.8887 (mt) cc_final: 0.8554 (pp) REVERT: i 13 PHE cc_start: 0.8740 (t80) cc_final: 0.8481 (t80) REVERT: i 53 MET cc_start: 0.8147 (mmt) cc_final: 0.7177 (ttt) REVERT: i 119 ARG cc_start: 0.9167 (ptp-110) cc_final: 0.8903 (ptp90) REVERT: i 155 LYS cc_start: 0.7006 (mmtt) cc_final: 0.6717 (mttm) REVERT: j 23 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.8072 (ppp) REVERT: j 37 SER cc_start: 0.8708 (m) cc_final: 0.8375 (p) REVERT: j 47 MET cc_start: 0.8975 (ppp) cc_final: 0.8767 (ppp) REVERT: k 21 SER cc_start: 0.9172 (m) cc_final: 0.8847 (p) REVERT: k 25 PHE cc_start: 0.8623 (m-80) cc_final: 0.8304 (m-80) REVERT: k 53 MET cc_start: 0.7369 (ptt) cc_final: 0.7007 (ppp) REVERT: k 108 PHE cc_start: 0.8120 (OUTLIER) cc_final: 0.7747 (t80) REVERT: k 148 VAL cc_start: 0.8711 (t) cc_final: 0.8500 (p) REVERT: l 47 MET cc_start: 0.6786 (ppp) cc_final: 0.6395 (tmm) REVERT: l 126 ARG cc_start: 0.8123 (tpt90) cc_final: 0.7858 (mmm160) REVERT: l 131 MET cc_start: 0.7495 (tpp) cc_final: 0.7018 (tpt) REVERT: m 28 MET cc_start: 0.7433 (ptp) cc_final: 0.7219 (ptp) REVERT: m 131 MET cc_start: 0.6463 (ptt) cc_final: 0.5906 (ptt) REVERT: n 13 PHE cc_start: 0.7997 (OUTLIER) cc_final: 0.7603 (m-10) REVERT: n 28 MET cc_start: 0.8469 (OUTLIER) cc_final: 0.8229 (tpp) REVERT: n 134 ILE cc_start: 0.8854 (mt) cc_final: 0.8533 (tp) REVERT: p 299 TYR cc_start: 0.6131 (t80) cc_final: 0.5873 (t80) REVERT: p 303 TYR cc_start: 0.8278 (t80) cc_final: 0.7954 (t80) REVERT: p 308 ASN cc_start: 0.8507 (p0) cc_final: 0.8289 (p0) outliers start: 142 outliers final: 92 residues processed: 1230 average time/residue: 0.5425 time to fit residues: 1160.5350 Evaluate side-chains 1166 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 1060 time to evaluate : 6.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 PHE Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 404 VAL Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 450 TRP Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain B residue 483 LEU Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 392 VAL Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 273 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 354 LEU Chi-restraints excluded: chain E residue 394 VAL Chi-restraints excluded: chain E residue 449 LEU Chi-restraints excluded: chain F residue 70 GLU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 85 GLN Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain H residue 184 LEU Chi-restraints excluded: chain H residue 187 ILE Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 167 ILE Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain K residue 208 MET Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 86 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain a residue 363 THR Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 637 GLN Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 41 LEU Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 137 PHE Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 104 LEU Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain n residue 13 PHE Chi-restraints excluded: chain n residue 28 MET Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 112 ILE Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 499 optimal weight: 0.0770 chunk 322 optimal weight: 30.0000 chunk 481 optimal weight: 7.9990 chunk 243 optimal weight: 0.9990 chunk 158 optimal weight: 3.9990 chunk 156 optimal weight: 0.9990 chunk 512 optimal weight: 4.9990 chunk 549 optimal weight: 9.9990 chunk 398 optimal weight: 30.0000 chunk 75 optimal weight: 1.9990 chunk 634 optimal weight: 10.0000 overall best weight: 1.6146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 85 GLN ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 ASN b 197 GLN c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7517 moved from start: 0.5501 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 63459 Z= 0.216 Angle : 0.743 15.932 86074 Z= 0.371 Chirality : 0.046 0.337 10040 Planarity : 0.004 0.069 11108 Dihedral : 4.502 114.344 9063 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.17 % Favored : 96.82 % Rotamer: Outliers : 2.20 % Allowed : 19.14 % Favored : 78.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.48 (0.09), residues: 8372 helix: 1.88 (0.07), residues: 4985 sheet: -0.06 (0.20), residues: 655 loop : -0.38 (0.12), residues: 2732 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP a 808 HIS 0.006 0.001 HIS b 128 PHE 0.056 0.002 PHE g 90 TYR 0.070 0.002 TYR k 144 ARG 0.008 0.000 ARG E 314 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1240 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 134 poor density : 1106 time to evaluate : 5.649 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: 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 50 LEU cc_start: 0.9510 (mt) cc_final: 0.8972 (mt) REVERT: A 61 MET cc_start: 0.8775 (mtp) cc_final: 0.8372 (mmt) REVERT: A 65 GLN cc_start: 0.8750 (tt0) cc_final: 0.8486 (tt0) REVERT: A 68 GLU cc_start: 0.8812 (mt-10) cc_final: 0.8567 (tt0) REVERT: A 100 ASP cc_start: 0.8955 (t0) cc_final: 0.8572 (t0) REVERT: A 231 GLN cc_start: 0.9412 (mm-40) cc_final: 0.9019 (mm-40) REVERT: A 282 ASN cc_start: 0.8426 (m-40) cc_final: 0.8185 (m-40) REVERT: A 306 MET cc_start: 0.8748 (ptm) cc_final: 0.8361 (ppp) REVERT: A 362 SER cc_start: 0.9722 (t) cc_final: 0.9315 (p) REVERT: A 404 VAL cc_start: 0.9389 (OUTLIER) cc_final: 0.9006 (m) REVERT: A 425 THR cc_start: 0.9516 (m) cc_final: 0.9091 (p) REVERT: A 437 LYS cc_start: 0.9484 (OUTLIER) cc_final: 0.9074 (tptp) REVERT: A 439 LEU cc_start: 0.9421 (tp) cc_final: 0.8919 (tp) REVERT: A 544 MET cc_start: 0.9210 (mtp) cc_final: 0.8983 (ttp) REVERT: A 550 MET cc_start: 0.9377 (ttm) cc_final: 0.8767 (ttm) REVERT: A 552 ARG cc_start: 0.9368 (ttt180) cc_final: 0.9127 (ttm-80) REVERT: A 608 MET cc_start: 0.9532 (ttm) cc_final: 0.9191 (ttt) REVERT: B 53 GLU cc_start: 0.9008 (pt0) cc_final: 0.8216 (pt0) REVERT: B 95 MET cc_start: 0.8521 (tpp) cc_final: 0.8207 (tpp) REVERT: B 167 MET cc_start: 0.9157 (OUTLIER) cc_final: 0.8855 (mtt) REVERT: B 168 LEU cc_start: 0.9200 (tp) cc_final: 0.8919 (tp) REVERT: B 284 MET cc_start: 0.9230 (mmm) cc_final: 0.8942 (tpp) REVERT: B 306 MET cc_start: 0.9133 (mmt) cc_final: 0.8616 (mmt) REVERT: B 340 MET cc_start: 0.9381 (mtt) cc_final: 0.8564 (ttm) REVERT: B 367 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7604 (mp0) REVERT: B 387 GLU cc_start: 0.8801 (tp30) cc_final: 0.8169 (tm-30) REVERT: B 426 LEU cc_start: 0.9559 (mt) cc_final: 0.9338 (mm) REVERT: B 458 MET cc_start: 0.8772 (mtt) cc_final: 0.8148 (mtt) REVERT: B 459 ARG cc_start: 0.8565 (mmp80) cc_final: 0.8312 (mmp80) REVERT: B 472 PHE cc_start: 0.7461 (t80) cc_final: 0.7035 (t80) REVERT: B 540 MET cc_start: 0.9050 (ptp) cc_final: 0.8520 (mtt) REVERT: B 544 MET cc_start: 0.9489 (mtt) cc_final: 0.9073 (mmm) REVERT: B 584 MET cc_start: 0.8991 (mtm) cc_final: 0.7535 (mpp) REVERT: C 34 MET cc_start: 0.9151 (mmm) cc_final: 0.8738 (mmm) REVERT: C 53 GLU cc_start: 0.8565 (tt0) cc_final: 0.7910 (tt0) REVERT: C 57 LEU cc_start: 0.9427 (mm) cc_final: 0.9018 (mm) REVERT: C 58 GLU cc_start: 0.8899 (mt-10) cc_final: 0.8538 (mp0) REVERT: C 166 ILE cc_start: 0.9517 (mm) cc_final: 0.9208 (tp) REVERT: C 168 LEU cc_start: 0.9498 (tp) cc_final: 0.9010 (tt) REVERT: C 173 ARG cc_start: 0.8585 (OUTLIER) cc_final: 0.7700 (pmt100) REVERT: C 232 ARG cc_start: 0.8701 (mtt90) cc_final: 0.8441 (mtm-85) REVERT: C 254 CYS cc_start: 0.8953 (m) cc_final: 0.8553 (m) REVERT: C 283 GLU cc_start: 0.9258 (mm-30) cc_final: 0.8876 (mm-30) REVERT: C 296 MET cc_start: 0.8523 (ttt) cc_final: 0.8117 (ttm) REVERT: C 360 GLU cc_start: 0.9098 (tt0) cc_final: 0.8860 (tm-30) REVERT: C 367 GLU cc_start: 0.8862 (tp30) cc_final: 0.8431 (tp30) REVERT: C 368 MET cc_start: 0.9472 (mmm) cc_final: 0.8969 (tpp) REVERT: C 392 VAL cc_start: 0.9460 (OUTLIER) cc_final: 0.9188 (p) REVERT: C 487 GLU cc_start: 0.9414 (tp30) cc_final: 0.9006 (tm-30) REVERT: C 491 GLU cc_start: 0.9094 (mm-30) cc_final: 0.8657 (tp30) REVERT: C 550 MET cc_start: 0.9154 (ttm) cc_final: 0.8689 (ttp) REVERT: C 573 HIS cc_start: 0.8934 (t70) cc_final: 0.8405 (t70) REVERT: C 608 MET cc_start: 0.9178 (mtm) cc_final: 0.8877 (ptm) REVERT: D 113 GLU cc_start: 0.8934 (tt0) cc_final: 0.8342 (tp30) REVERT: D 169 MET cc_start: 0.8594 (ttt) cc_final: 0.8268 (tmm) REVERT: D 180 MET cc_start: 0.9179 (mpp) cc_final: 0.8697 (mpp) REVERT: D 238 MET cc_start: 0.8568 (tpp) cc_final: 0.8154 (tpt) REVERT: D 254 MET cc_start: 0.8545 (mmm) cc_final: 0.8332 (mmm) REVERT: D 268 THR cc_start: 0.9233 (p) cc_final: 0.8934 (t) REVERT: D 270 GLU cc_start: 0.9220 (tt0) cc_final: 0.8849 (tt0) REVERT: D 300 MET cc_start: 0.8753 (mmm) cc_final: 0.8416 (mmm) REVERT: D 305 GLU cc_start: 0.9230 (mt-10) cc_final: 0.8780 (mt-10) REVERT: D 316 GLU cc_start: 0.9100 (tp30) cc_final: 0.8792 (tp30) REVERT: D 330 ASP cc_start: 0.8982 (m-30) cc_final: 0.8560 (t0) REVERT: D 410 MET cc_start: 0.8734 (mtt) cc_final: 0.8431 (mtm) REVERT: E 88 GLU cc_start: 0.8585 (tt0) cc_final: 0.8023 (tm-30) REVERT: E 180 MET cc_start: 0.8982 (mmm) cc_final: 0.8625 (mmm) REVERT: E 183 ILE cc_start: 0.9356 (mt) cc_final: 0.8999 (pt) REVERT: E 254 MET cc_start: 0.9009 (mmm) cc_final: 0.8788 (mmm) REVERT: E 300 MET cc_start: 0.9023 (mmm) cc_final: 0.8620 (mmp) REVERT: E 355 THR cc_start: 0.9086 (m) cc_final: 0.8517 (p) REVERT: E 356 MET cc_start: 0.8527 (mtp) cc_final: 0.8287 (ttm) REVERT: E 400 ARG cc_start: 0.7606 (tpm170) cc_final: 0.7087 (tpm170) REVERT: E 402 MET cc_start: 0.7910 (ttt) cc_final: 0.7708 (ttt) REVERT: E 410 MET cc_start: 0.8665 (mtm) cc_final: 0.7764 (ptp) REVERT: E 417 ASP cc_start: 0.8869 (m-30) cc_final: 0.8571 (m-30) REVERT: E 452 LEU cc_start: 0.9490 (tt) cc_final: 0.9091 (mt) REVERT: F 88 GLU cc_start: 0.8944 (tt0) cc_final: 0.8385 (tm-30) REVERT: F 180 MET cc_start: 0.8166 (mmm) cc_final: 0.7935 (tpt) REVERT: F 197 LEU cc_start: 0.8923 (mt) cc_final: 0.8497 (mt) REVERT: F 254 MET cc_start: 0.8747 (mmm) cc_final: 0.8475 (mmm) REVERT: F 283 GLU cc_start: 0.9157 (mt-10) cc_final: 0.8746 (mt-10) REVERT: F 309 GLU cc_start: 0.9065 (tt0) cc_final: 0.8785 (mt-10) REVERT: F 333 THR cc_start: 0.9384 (m) cc_final: 0.9097 (p) REVERT: F 360 ASP cc_start: 0.8974 (t0) cc_final: 0.8395 (t0) REVERT: F 402 MET cc_start: 0.8999 (ttm) cc_final: 0.8206 (ttt) REVERT: F 410 MET cc_start: 0.9035 (mtp) cc_final: 0.8604 (ptp) REVERT: F 417 ASP cc_start: 0.9053 (m-30) cc_final: 0.8698 (m-30) REVERT: F 464 THR cc_start: 0.9103 (p) cc_final: 0.8772 (p) REVERT: H 14 MET cc_start: 0.8959 (tpp) cc_final: 0.8262 (tpp) REVERT: H 58 MET cc_start: 0.8430 (OUTLIER) cc_final: 0.8197 (tmm) REVERT: H 78 ASP cc_start: 0.7784 (t0) cc_final: 0.7407 (t0) REVERT: H 152 GLN cc_start: 0.9092 (mm110) cc_final: 0.8876 (mm-40) REVERT: H 192 ASP cc_start: 0.9128 (m-30) cc_final: 0.8693 (t0) REVERT: I 76 MET cc_start: 0.9619 (mmp) cc_final: 0.9264 (mmm) REVERT: I 89 ASP cc_start: 0.9440 (t0) cc_final: 0.9108 (t0) REVERT: I 93 ASP cc_start: 0.9327 (m-30) cc_final: 0.8893 (m-30) REVERT: I 129 GLU cc_start: 0.8786 (tp30) cc_final: 0.8272 (mm-30) REVERT: I 132 MET cc_start: 0.9020 (mtt) cc_final: 0.8146 (mtt) REVERT: I 164 ASP cc_start: 0.9453 (t0) cc_final: 0.9045 (p0) REVERT: I 184 TYR cc_start: 0.8846 (m-10) cc_final: 0.8406 (m-10) REVERT: I 201 ASP cc_start: 0.9335 (m-30) cc_final: 0.8994 (p0) REVERT: I 202 LEU cc_start: 0.9741 (mt) cc_final: 0.9431 (mt) REVERT: I 210 GLU cc_start: 0.8901 (tm-30) cc_final: 0.8580 (tm-30) REVERT: J 129 GLU cc_start: 0.7903 (tt0) cc_final: 0.7479 (tm-30) REVERT: J 132 MET cc_start: 0.8050 (mmm) cc_final: 0.7375 (mmm) REVERT: J 207 MET cc_start: 0.9136 (tpp) cc_final: 0.8528 (tpp) REVERT: J 210 GLU cc_start: 0.9113 (mt-10) cc_final: 0.8854 (tm-30) REVERT: K 77 ASN cc_start: 0.8877 (m-40) cc_final: 0.8630 (p0) REVERT: K 93 ASP cc_start: 0.9482 (m-30) cc_final: 0.9221 (m-30) REVERT: K 97 GLU cc_start: 0.9357 (tp30) cc_final: 0.9001 (tp30) REVERT: K 129 GLU cc_start: 0.9273 (mm-30) cc_final: 0.8818 (tt0) REVERT: K 133 ILE cc_start: 0.9578 (mp) cc_final: 0.9356 (pt) REVERT: K 175 GLU cc_start: 0.9274 (mp0) cc_final: 0.8828 (mm-30) REVERT: L 31 ASN cc_start: 0.8154 (p0) cc_final: 0.7633 (p0) REVERT: L 56 LEU cc_start: 0.9150 (mt) cc_final: 0.8786 (pp) REVERT: L 110 LYS cc_start: 0.8429 (mmtm) cc_final: 0.8138 (mmtm) REVERT: M 84 MET cc_start: 0.8924 (ttm) cc_final: 0.8649 (ttm) REVERT: M 102 MET cc_start: 0.9307 (mmm) cc_final: 0.8845 (mmm) REVERT: N 72 GLU cc_start: 0.9067 (mt-10) cc_final: 0.8759 (mm-30) REVERT: N 84 MET cc_start: 0.9324 (mtm) cc_final: 0.8747 (ttm) REVERT: N 100 LEU cc_start: 0.9651 (mm) cc_final: 0.9357 (mm) REVERT: O 75 GLN cc_start: 0.9319 (tp-100) cc_final: 0.8937 (tp40) REVERT: Q 115 MET cc_start: 0.9597 (mtp) cc_final: 0.9306 (ptp) REVERT: R 115 MET cc_start: 0.9294 (mmt) cc_final: 0.8997 (tpp) REVERT: R 122 TRP cc_start: 0.8181 (t-100) cc_final: 0.7861 (t-100) REVERT: R 126 TYR cc_start: 0.9304 (m-80) cc_final: 0.8953 (m-10) REVERT: R 188 MET cc_start: 0.8595 (tpt) cc_final: 0.8199 (tpt) REVERT: R 199 LEU cc_start: 0.9525 (OUTLIER) cc_final: 0.9207 (mm) REVERT: S 10 MET cc_start: 0.8354 (ttm) cc_final: 0.8007 (ttm) REVERT: S 125 ASP cc_start: 0.9445 (p0) cc_final: 0.9111 (p0) REVERT: S 129 LYS cc_start: 0.9697 (mttt) cc_final: 0.9467 (ptpp) REVERT: S 161 MET cc_start: 0.9504 (tmm) cc_final: 0.9276 (tmm) REVERT: S 188 MET cc_start: 0.8950 (tpp) cc_final: 0.8172 (tpp) REVERT: S 192 LYS cc_start: 0.9244 (mttt) cc_final: 0.8610 (mtpp) REVERT: S 225 LEU cc_start: 0.9631 (tp) cc_final: 0.9295 (pp) REVERT: a 423 MET cc_start: 0.7797 (mmt) cc_final: 0.7440 (mmm) REVERT: a 549 MET cc_start: 0.8181 (ppp) cc_final: 0.7850 (ppp) REVERT: a 594 LYS cc_start: 0.7972 (tttp) cc_final: 0.7710 (ttmt) REVERT: b 19 MET cc_start: 0.9083 (tmm) cc_final: 0.8749 (tmm) REVERT: b 41 LEU cc_start: 0.8663 (OUTLIER) cc_final: 0.8450 (tp) REVERT: b 107 MET cc_start: 0.5898 (mmm) cc_final: 0.5423 (mmm) REVERT: b 148 ASN cc_start: 0.7316 (OUTLIER) cc_final: 0.6757 (t0) REVERT: b 203 MET cc_start: 0.5866 (OUTLIER) cc_final: 0.4492 (mmt) REVERT: c 421 MET cc_start: 0.8453 (ptt) cc_final: 0.8235 (mtm) REVERT: c 435 TYR cc_start: 0.8771 (t80) cc_final: 0.8514 (t80) REVERT: c 442 SER cc_start: 0.8507 (m) cc_final: 0.8019 (p) REVERT: d 223 ILE cc_start: 0.9369 (pt) cc_final: 0.9000 (tp) REVERT: e 68 LEU cc_start: 0.8741 (pt) cc_final: 0.8198 (tt) REVERT: g 13 PHE cc_start: 0.8146 (t80) cc_final: 0.7918 (t80) REVERT: g 25 PHE cc_start: 0.8474 (m-80) cc_final: 0.8056 (m-80) REVERT: g 32 TYR cc_start: 0.8290 (t80) cc_final: 0.7932 (t80) REVERT: g 68 TYR cc_start: 0.7738 (m-80) cc_final: 0.6995 (m-80) REVERT: h 53 MET cc_start: 0.7913 (mmp) cc_final: 0.7482 (pmm) REVERT: h 90 PHE cc_start: 0.8238 (m-80) cc_final: 0.7564 (m-80) REVERT: h 131 MET cc_start: 0.7876 (ppp) cc_final: 0.7436 (ppp) REVERT: h 137 PHE cc_start: 0.8958 (OUTLIER) cc_final: 0.8671 (t80) REVERT: h 143 LEU cc_start: 0.8888 (mt) cc_final: 0.8624 (pp) REVERT: i 53 MET cc_start: 0.8163 (mmt) cc_final: 0.7164 (ttt) REVERT: i 152 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8696 (tp) REVERT: i 155 LYS cc_start: 0.6933 (mmtt) cc_final: 0.6639 (mttm) REVERT: j 23 MET cc_start: 0.8301 (OUTLIER) cc_final: 0.8065 (ppp) REVERT: j 37 SER cc_start: 0.8600 (m) cc_final: 0.8289 (p) REVERT: k 21 SER cc_start: 0.9230 (m) cc_final: 0.8846 (p) REVERT: k 25 PHE cc_start: 0.8641 (m-80) cc_final: 0.8320 (m-80) REVERT: k 53 MET cc_start: 0.7323 (ptt) cc_final: 0.6962 (ppp) REVERT: k 108 PHE cc_start: 0.8149 (OUTLIER) cc_final: 0.7820 (t80) REVERT: k 148 VAL cc_start: 0.8704 (t) cc_final: 0.8496 (p) REVERT: l 28 MET cc_start: 0.8294 (mmp) cc_final: 0.7853 (mmp) REVERT: l 47 MET cc_start: 0.6755 (ppp) cc_final: 0.6381 (tmm) REVERT: l 115 ASP cc_start: 0.7826 (t0) cc_final: 0.7369 (t0) REVERT: l 126 ARG cc_start: 0.8137 (tpt90) cc_final: 0.7865 (mmm160) REVERT: l 131 MET cc_start: 0.7446 (tpp) cc_final: 0.7065 (tpt) REVERT: m 131 MET cc_start: 0.6499 (ptt) cc_final: 0.5926 (ptt) REVERT: n 13 PHE cc_start: 0.8004 (OUTLIER) cc_final: 0.7503 (m-80) REVERT: n 28 MET cc_start: 0.8557 (OUTLIER) cc_final: 0.8273 (tpp) REVERT: n 44 MET cc_start: 0.6575 (OUTLIER) cc_final: 0.6069 (tpt) REVERT: n 134 ILE cc_start: 0.8830 (mt) cc_final: 0.8489 (tp) REVERT: p 299 TYR cc_start: 0.6120 (t80) cc_final: 0.5844 (t80) REVERT: p 340 TYR cc_start: 0.8216 (m-10) cc_final: 0.7919 (m-10) outliers start: 134 outliers final: 89 residues processed: 1181 average time/residue: 0.5544 time to fit residues: 1142.7630 Evaluate side-chains 1145 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 1038 time to evaluate : 5.650 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 PHE Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 404 VAL Chi-restraints excluded: chain A residue 437 LYS Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 392 VAL Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 273 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 354 LEU Chi-restraints excluded: chain E residue 449 LEU Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 119 TYR Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 167 ILE Chi-restraints excluded: chain J residue 200 LEU Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 86 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain a residue 363 THR Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 462 LEU Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 637 GLN Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 41 LEU Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain b residue 148 ASN Chi-restraints excluded: chain b residue 203 MET Chi-restraints excluded: chain c residue 438 HIS Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 137 PHE Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 104 LEU Chi-restraints excluded: chain i residue 152 LEU Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 92 GLN Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain n residue 13 PHE Chi-restraints excluded: chain n residue 28 MET Chi-restraints excluded: chain n residue 44 MET Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 123 GLN Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain p residue 319 LEU Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 733 optimal weight: 8.9990 chunk 772 optimal weight: 7.9990 chunk 705 optimal weight: 10.0000 chunk 751 optimal weight: 9.9990 chunk 452 optimal weight: 10.0000 chunk 327 optimal weight: 30.0000 chunk 590 optimal weight: 40.0000 chunk 230 optimal weight: 5.9990 chunk 679 optimal weight: 0.0870 chunk 711 optimal weight: 20.0000 chunk 749 optimal weight: 9.9990 overall best weight: 6.6166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 22 HIS ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 62 HIS ** F 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 85 GLN K 74 ASN ** L 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 109 GLN R 177 GLN S 50 GLN S 59 ASN a 375 GLN a 534 ASN ** a 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 721 GLN d 35 ASN ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 118 HIS i 92 GLN ** m 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7612 moved from start: 0.5773 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.091 63459 Z= 0.431 Angle : 0.837 15.349 86074 Z= 0.428 Chirality : 0.048 0.355 10040 Planarity : 0.005 0.151 11108 Dihedral : 4.719 114.187 9063 Min Nonbonded Distance : 1.776 Molprobity Statistics. All-atom Clashscore : 19.02 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.92 % Favored : 96.07 % Rotamer: Outliers : 2.31 % Allowed : 19.49 % Favored : 78.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.24 (0.09), residues: 8372 helix: 1.69 (0.07), residues: 4973 sheet: -0.11 (0.20), residues: 644 loop : -0.50 (0.12), residues: 2755 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP a 808 HIS 0.045 0.002 HIS c 438 PHE 0.050 0.003 PHE f 33 TYR 0.083 0.002 TYR k 144 ARG 0.016 0.001 ARG l 119 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1148 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 141 poor density : 1007 time to evaluate : 5.677 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 50 LEU cc_start: 0.9569 (mt) cc_final: 0.9168 (mt) REVERT: A 65 GLN cc_start: 0.8861 (tt0) cc_final: 0.8658 (tt0) REVERT: A 68 GLU cc_start: 0.8870 (mt-10) cc_final: 0.8644 (tt0) REVERT: A 95 MET cc_start: 0.8829 (tpp) cc_final: 0.8534 (tpp) REVERT: A 231 GLN cc_start: 0.9394 (mm-40) cc_final: 0.8939 (mm-40) REVERT: A 306 MET cc_start: 0.8873 (ptm) cc_final: 0.8456 (ppp) REVERT: A 368 MET cc_start: 0.9013 (tpp) cc_final: 0.8772 (tpp) REVERT: A 425 THR cc_start: 0.9589 (m) cc_final: 0.9368 (t) REVERT: A 437 LYS cc_start: 0.9478 (OUTLIER) cc_final: 0.9069 (tptp) REVERT: A 439 LEU cc_start: 0.9445 (tp) cc_final: 0.8978 (tp) REVERT: A 458 MET cc_start: 0.8959 (mmm) cc_final: 0.8709 (mmp) REVERT: A 550 MET cc_start: 0.9410 (ttm) cc_final: 0.8775 (ttm) REVERT: A 552 ARG cc_start: 0.9407 (ttt180) cc_final: 0.9137 (ttm-80) REVERT: A 596 LYS cc_start: 0.9437 (tttm) cc_final: 0.9171 (tppt) REVERT: A 608 MET cc_start: 0.9553 (ttm) cc_final: 0.9129 (ttt) REVERT: B 34 MET cc_start: 0.8807 (tpt) cc_final: 0.8341 (tpt) REVERT: B 53 GLU cc_start: 0.9034 (pt0) cc_final: 0.8829 (pt0) REVERT: B 95 MET cc_start: 0.8610 (tpp) cc_final: 0.8322 (tpp) REVERT: B 116 ILE cc_start: 0.9648 (pt) cc_final: 0.9314 (mm) REVERT: B 167 MET cc_start: 0.9150 (OUTLIER) cc_final: 0.8880 (mtt) REVERT: B 168 LEU cc_start: 0.9192 (tp) cc_final: 0.8933 (tp) REVERT: B 340 MET cc_start: 0.9431 (mtt) cc_final: 0.8770 (ttm) REVERT: B 367 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7511 (mp0) REVERT: B 387 GLU cc_start: 0.8916 (tp30) cc_final: 0.8301 (tm-30) REVERT: B 392 VAL cc_start: 0.9373 (OUTLIER) cc_final: 0.9145 (t) REVERT: B 426 LEU cc_start: 0.9605 (mt) cc_final: 0.9394 (mm) REVERT: B 458 MET cc_start: 0.8846 (mtt) cc_final: 0.8197 (mtt) REVERT: B 459 ARG cc_start: 0.8642 (mmp80) cc_final: 0.8408 (mmp80) REVERT: B 472 PHE cc_start: 0.7629 (t80) cc_final: 0.7187 (t80) REVERT: B 540 MET cc_start: 0.9047 (ptp) cc_final: 0.8752 (mtt) REVERT: C 34 MET cc_start: 0.9291 (mmm) cc_final: 0.8823 (mmm) REVERT: C 58 GLU cc_start: 0.8977 (mt-10) cc_final: 0.8589 (mp0) REVERT: C 173 ARG cc_start: 0.8661 (OUTLIER) cc_final: 0.7875 (pmt100) REVERT: C 232 ARG cc_start: 0.8893 (mtt90) cc_final: 0.8636 (mtm-85) REVERT: C 254 CYS cc_start: 0.8765 (m) cc_final: 0.8383 (m) REVERT: C 296 MET cc_start: 0.8725 (ttt) cc_final: 0.8259 (ttm) REVERT: C 360 GLU cc_start: 0.9224 (tt0) cc_final: 0.8902 (tm-30) REVERT: C 487 GLU cc_start: 0.9464 (tp30) cc_final: 0.8980 (tm-30) REVERT: C 491 GLU cc_start: 0.9137 (mm-30) cc_final: 0.8714 (tp30) REVERT: C 509 LEU cc_start: 0.9655 (OUTLIER) cc_final: 0.9383 (pp) REVERT: C 550 MET cc_start: 0.9149 (ttm) cc_final: 0.8787 (ttp) REVERT: C 573 HIS cc_start: 0.8761 (t70) cc_final: 0.8148 (t70) REVERT: C 608 MET cc_start: 0.9241 (mtm) cc_final: 0.8938 (ptm) REVERT: D 113 GLU cc_start: 0.8913 (tt0) cc_final: 0.8384 (tm-30) REVERT: D 169 MET cc_start: 0.8621 (ttt) cc_final: 0.8304 (tmm) REVERT: D 180 MET cc_start: 0.9249 (mpp) cc_final: 0.8681 (mpp) REVERT: D 234 MET cc_start: 0.8144 (mtm) cc_final: 0.7381 (pmm) REVERT: D 238 MET cc_start: 0.8654 (tpp) cc_final: 0.8283 (tpt) REVERT: D 254 MET cc_start: 0.8563 (mmm) cc_final: 0.8317 (mmm) REVERT: D 268 THR cc_start: 0.9394 (p) cc_final: 0.9125 (t) REVERT: D 300 MET cc_start: 0.8900 (mmm) cc_final: 0.8513 (mmm) REVERT: D 330 ASP cc_start: 0.9068 (m-30) cc_final: 0.8596 (t0) REVERT: D 379 VAL cc_start: 0.9723 (t) cc_final: 0.9431 (p) REVERT: D 410 MET cc_start: 0.8879 (mtt) cc_final: 0.8558 (mtm) REVERT: E 88 GLU cc_start: 0.8618 (tt0) cc_final: 0.8050 (tm-30) REVERT: E 180 MET cc_start: 0.8916 (mmm) cc_final: 0.8481 (mmm) REVERT: E 234 MET cc_start: 0.8965 (mmm) cc_final: 0.8664 (mmt) REVERT: E 254 MET cc_start: 0.9043 (mmm) cc_final: 0.8336 (tpp) REVERT: E 300 MET cc_start: 0.9086 (mmm) cc_final: 0.8609 (mmp) REVERT: E 360 ASP cc_start: 0.8805 (t0) cc_final: 0.8506 (t0) REVERT: E 400 ARG cc_start: 0.7898 (tpm170) cc_final: 0.7320 (tpm170) REVERT: E 410 MET cc_start: 0.8811 (mtm) cc_final: 0.8415 (ttm) REVERT: F 88 GLU cc_start: 0.9042 (tt0) cc_final: 0.8414 (tm-30) REVERT: F 180 MET cc_start: 0.8431 (mmm) cc_final: 0.8136 (mmm) REVERT: F 254 MET cc_start: 0.8879 (mmm) cc_final: 0.8551 (mmm) REVERT: F 283 GLU cc_start: 0.9179 (mt-10) cc_final: 0.8637 (mt-10) REVERT: F 309 GLU cc_start: 0.9100 (tt0) cc_final: 0.8839 (mt-10) REVERT: F 333 THR cc_start: 0.9456 (m) cc_final: 0.9186 (p) REVERT: F 360 ASP cc_start: 0.9007 (t0) cc_final: 0.8460 (t0) REVERT: F 402 MET cc_start: 0.9230 (ttm) cc_final: 0.8301 (ttt) REVERT: F 410 MET cc_start: 0.8911 (mtp) cc_final: 0.8586 (ptp) REVERT: F 423 TYR cc_start: 0.8788 (m-80) cc_final: 0.8088 (m-80) REVERT: H 14 MET cc_start: 0.9033 (tpp) cc_final: 0.8234 (tpp) REVERT: H 58 MET cc_start: 0.8410 (OUTLIER) cc_final: 0.8151 (tmm) REVERT: H 78 ASP cc_start: 0.7843 (t0) cc_final: 0.7448 (t0) REVERT: H 152 GLN cc_start: 0.9194 (mm110) cc_final: 0.8935 (mm-40) REVERT: H 190 GLU cc_start: 0.9210 (tp30) cc_final: 0.8611 (tm-30) REVERT: H 192 ASP cc_start: 0.9173 (m-30) cc_final: 0.8847 (t70) REVERT: I 76 MET cc_start: 0.9626 (mmp) cc_final: 0.9271 (mmm) REVERT: I 89 ASP cc_start: 0.9501 (t0) cc_final: 0.9216 (t0) REVERT: I 93 ASP cc_start: 0.9377 (m-30) cc_final: 0.8951 (m-30) REVERT: I 129 GLU cc_start: 0.8861 (tp30) cc_final: 0.8401 (mm-30) REVERT: I 132 MET cc_start: 0.9210 (mtt) cc_final: 0.8473 (mtt) REVERT: I 164 ASP cc_start: 0.9447 (t0) cc_final: 0.9064 (p0) REVERT: I 182 GLU cc_start: 0.8198 (tt0) cc_final: 0.7724 (tt0) REVERT: I 201 ASP cc_start: 0.9427 (m-30) cc_final: 0.9134 (p0) REVERT: I 210 GLU cc_start: 0.9112 (tm-30) cc_final: 0.8769 (tm-30) REVERT: J 129 GLU cc_start: 0.7969 (tt0) cc_final: 0.7550 (tm-30) REVERT: J 132 MET cc_start: 0.8218 (mmm) cc_final: 0.7220 (mmm) REVERT: J 207 MET cc_start: 0.9194 (tpp) cc_final: 0.8684 (tpp) REVERT: J 210 GLU cc_start: 0.9162 (mt-10) cc_final: 0.8899 (tm-30) REVERT: K 93 ASP cc_start: 0.9515 (m-30) cc_final: 0.9225 (m-30) REVERT: K 97 GLU cc_start: 0.9436 (tp30) cc_final: 0.9094 (tp30) REVERT: K 129 GLU cc_start: 0.9272 (mm-30) cc_final: 0.8821 (tt0) REVERT: K 175 GLU cc_start: 0.9318 (mp0) cc_final: 0.8791 (mm-30) REVERT: L 31 ASN cc_start: 0.8201 (p0) cc_final: 0.7730 (p0) REVERT: L 56 LEU cc_start: 0.9218 (mt) cc_final: 0.8832 (pp) REVERT: L 110 LYS cc_start: 0.8521 (mmtm) cc_final: 0.8210 (mmtm) REVERT: M 84 MET cc_start: 0.8959 (ttm) cc_final: 0.8692 (ttm) REVERT: M 102 MET cc_start: 0.9297 (mmm) cc_final: 0.8847 (mmm) REVERT: N 72 GLU cc_start: 0.8972 (mt-10) cc_final: 0.8754 (mp0) REVERT: N 84 MET cc_start: 0.9399 (mtm) cc_final: 0.8834 (ttm) REVERT: N 100 LEU cc_start: 0.9664 (mm) cc_final: 0.9379 (mm) REVERT: O 75 GLN cc_start: 0.9326 (tp-100) cc_final: 0.8786 (tp40) REVERT: Q 77 ASP cc_start: 0.8879 (t0) cc_final: 0.8675 (t0) REVERT: Q 115 MET cc_start: 0.9637 (mtp) cc_final: 0.9187 (ptp) REVERT: Q 151 PHE cc_start: 0.9346 (m-80) cc_final: 0.9117 (m-80) REVERT: R 94 LEU cc_start: 0.9660 (mt) cc_final: 0.9438 (pp) REVERT: R 122 TRP cc_start: 0.8232 (t-100) cc_final: 0.7952 (t-100) REVERT: R 188 MET cc_start: 0.8657 (tpt) cc_final: 0.8382 (tpp) REVERT: R 199 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9227 (mm) REVERT: S 10 MET cc_start: 0.8325 (ttm) cc_final: 0.7993 (ttm) REVERT: S 125 ASP cc_start: 0.9534 (p0) cc_final: 0.9239 (p0) REVERT: S 129 LYS cc_start: 0.9700 (mttt) cc_final: 0.9442 (ptpp) REVERT: S 161 MET cc_start: 0.9547 (tmm) cc_final: 0.9319 (tmm) REVERT: S 192 LYS cc_start: 0.9273 (mttt) cc_final: 0.9068 (mtmt) REVERT: S 234 MET cc_start: 0.8190 (tmm) cc_final: 0.7738 (ppp) REVERT: a 406 MET cc_start: 0.6681 (mmt) cc_final: 0.5298 (mmm) REVERT: a 540 MET cc_start: 0.8292 (ppp) cc_final: 0.8075 (ppp) REVERT: a 580 MET cc_start: 0.8623 (ptm) cc_final: 0.8278 (ptp) REVERT: a 594 LYS cc_start: 0.7966 (tttp) cc_final: 0.7630 (ttmt) REVERT: a 791 LEU cc_start: 0.7311 (mt) cc_final: 0.7068 (mp) REVERT: b 19 MET cc_start: 0.9088 (tmm) cc_final: 0.8778 (tmm) REVERT: b 41 LEU cc_start: 0.8822 (OUTLIER) cc_final: 0.8508 (tp) REVERT: b 107 MET cc_start: 0.6205 (mmm) cc_final: 0.5882 (mmm) REVERT: b 203 MET cc_start: 0.6107 (OUTLIER) cc_final: 0.4865 (mmt) REVERT: c 421 MET cc_start: 0.8466 (ptt) cc_final: 0.8261 (mtm) REVERT: c 442 SER cc_start: 0.8836 (m) cc_final: 0.8198 (p) REVERT: d 223 ILE cc_start: 0.9445 (pt) cc_final: 0.9085 (tp) REVERT: g 13 PHE cc_start: 0.8202 (t80) cc_final: 0.7869 (t80) REVERT: g 25 PHE cc_start: 0.8535 (m-80) cc_final: 0.8186 (m-80) REVERT: g 32 TYR cc_start: 0.8351 (t80) cc_final: 0.7876 (t80) REVERT: h 53 MET cc_start: 0.7989 (mmp) cc_final: 0.6752 (tmm) REVERT: h 90 PHE cc_start: 0.8273 (m-80) cc_final: 0.7588 (m-80) REVERT: h 137 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.8794 (t80) REVERT: h 143 LEU cc_start: 0.8909 (mt) cc_final: 0.8697 (pp) REVERT: i 53 MET cc_start: 0.8328 (mmt) cc_final: 0.7447 (ttt) REVERT: i 61 MET cc_start: 0.8619 (ptp) cc_final: 0.8328 (ptp) REVERT: i 119 ARG cc_start: 0.9129 (ptp-110) cc_final: 0.8887 (ptp90) REVERT: i 155 LYS cc_start: 0.7070 (mmtt) cc_final: 0.6671 (mttm) REVERT: j 23 MET cc_start: 0.8478 (OUTLIER) cc_final: 0.8238 (ppp) REVERT: j 37 SER cc_start: 0.8715 (m) cc_final: 0.8369 (p) REVERT: j 68 TYR cc_start: 0.8957 (m-80) cc_final: 0.8613 (m-80) REVERT: j 108 PHE cc_start: 0.8563 (OUTLIER) cc_final: 0.8109 (t80) REVERT: k 21 SER cc_start: 0.9352 (m) cc_final: 0.9025 (p) REVERT: k 25 PHE cc_start: 0.8653 (m-80) cc_final: 0.8346 (m-80) REVERT: k 53 MET cc_start: 0.7578 (ptt) cc_final: 0.7120 (ppp) REVERT: k 108 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7796 (t80) REVERT: k 112 ILE cc_start: 0.9480 (mt) cc_final: 0.9041 (tt) REVERT: l 28 MET cc_start: 0.8348 (mmp) cc_final: 0.7907 (mmp) REVERT: m 131 MET cc_start: 0.6893 (ptt) cc_final: 0.5985 (ptt) REVERT: n 13 PHE cc_start: 0.8205 (OUTLIER) cc_final: 0.7725 (m-10) REVERT: n 44 MET cc_start: 0.6518 (OUTLIER) cc_final: 0.6238 (tpt) REVERT: p 299 TYR cc_start: 0.6223 (t80) cc_final: 0.5919 (t80) REVERT: p 328 ILE cc_start: 0.9549 (tt) cc_final: 0.9214 (tt) REVERT: p 340 TYR cc_start: 0.8418 (m-10) cc_final: 0.8161 (m-10) outliers start: 141 outliers final: 105 residues processed: 1079 average time/residue: 0.5614 time to fit residues: 1059.4932 Evaluate side-chains 1085 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 964 time to evaluate : 5.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 266 TYR Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain A residue 437 LYS Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 450 TRP Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 392 VAL Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 509 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 273 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 435 MET Chi-restraints excluded: chain D residue 448 ASP Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 274 THR Chi-restraints excluded: chain E residue 449 LEU Chi-restraints excluded: chain F residue 95 VAL Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain F residue 353 ILE Chi-restraints excluded: chain F residue 448 ASP Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 167 ILE Chi-restraints excluded: chain J residue 200 LEU Chi-restraints excluded: chain K residue 190 ILE Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain K residue 208 MET Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 86 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain a residue 363 THR Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 462 LEU Chi-restraints excluded: chain a residue 574 ILE Chi-restraints excluded: chain a residue 592 PHE Chi-restraints excluded: chain a residue 610 LEU Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 637 GLN Chi-restraints excluded: chain a residue 643 VAL Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 41 LEU Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain b residue 203 MET Chi-restraints excluded: chain d residue 33 TYR Chi-restraints excluded: chain d residue 129 CYS Chi-restraints excluded: chain g residue 7 ASN Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 61 MET Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 137 PHE Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 92 GLN Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 92 GLN Chi-restraints excluded: chain j residue 108 PHE Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 108 PHE Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain l residue 101 LEU Chi-restraints excluded: chain n residue 13 PHE Chi-restraints excluded: chain n residue 44 MET Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 493 optimal weight: 3.9990 chunk 794 optimal weight: 8.9990 chunk 485 optimal weight: 5.9990 chunk 377 optimal weight: 10.0000 chunk 552 optimal weight: 40.0000 chunk 833 optimal weight: 8.9990 chunk 767 optimal weight: 2.9990 chunk 664 optimal weight: 5.9990 chunk 68 optimal weight: 1.9990 chunk 512 optimal weight: 5.9990 chunk 407 optimal weight: 6.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 27 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 375 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 504 ASN ** a 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 751 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7585 moved from start: 0.5887 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 63459 Z= 0.315 Angle : 0.814 14.603 86074 Z= 0.409 Chirality : 0.048 0.371 10040 Planarity : 0.005 0.110 11108 Dihedral : 4.714 112.754 9063 Min Nonbonded Distance : 1.889 Molprobity Statistics. All-atom Clashscore : 17.86 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.70 % Favored : 96.27 % Rotamer: Outliers : 1.87 % Allowed : 20.31 % Favored : 77.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.09), residues: 8372 helix: 1.70 (0.07), residues: 4979 sheet: -0.18 (0.20), residues: 654 loop : -0.58 (0.12), residues: 2739 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP a 808 HIS 0.010 0.001 HIS B 164 PHE 0.062 0.002 PHE g 90 TYR 0.088 0.002 TYR k 144 ARG 0.009 0.000 ARG l 119 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16744 Ramachandran restraints generated. 8372 Oldfield, 0 Emsley, 8372 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1129 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1015 time to evaluate : 5.849 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: 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 61 MET cc_start: 0.8880 (mtp) cc_final: 0.8565 (tpp) REVERT: A 65 GLN cc_start: 0.8822 (tt0) cc_final: 0.8581 (tt0) REVERT: A 68 GLU cc_start: 0.8847 (mt-10) cc_final: 0.8514 (mp0) REVERT: A 95 MET cc_start: 0.8807 (tpp) cc_final: 0.8519 (tpp) REVERT: A 231 GLN cc_start: 0.9398 (mm-40) cc_final: 0.8953 (mm-40) REVERT: A 306 MET cc_start: 0.8779 (ptm) cc_final: 0.8404 (ppp) REVERT: A 368 MET cc_start: 0.8980 (tpp) cc_final: 0.8761 (tpp) REVERT: A 437 LYS cc_start: 0.9463 (mmmm) cc_final: 0.9099 (tptp) REVERT: A 439 LEU cc_start: 0.9463 (tp) cc_final: 0.9009 (tp) REVERT: A 458 MET cc_start: 0.8940 (mmm) cc_final: 0.8720 (mmp) REVERT: A 550 MET cc_start: 0.9447 (ttm) cc_final: 0.8867 (ttm) REVERT: A 552 ARG cc_start: 0.9392 (ttt180) cc_final: 0.9149 (ttm-80) REVERT: A 596 LYS cc_start: 0.9439 (tttm) cc_final: 0.9165 (tppt) REVERT: A 608 MET cc_start: 0.9546 (ttm) cc_final: 0.9159 (ttp) REVERT: B 34 MET cc_start: 0.8746 (tpt) cc_final: 0.8336 (tpt) REVERT: B 95 MET cc_start: 0.8565 (tpp) cc_final: 0.8309 (tpp) REVERT: B 167 MET cc_start: 0.9171 (OUTLIER) cc_final: 0.8865 (mtt) REVERT: B 168 LEU cc_start: 0.9187 (tp) cc_final: 0.8910 (tp) REVERT: B 306 MET cc_start: 0.9115 (mmt) cc_final: 0.8687 (mmt) REVERT: B 340 MET cc_start: 0.9448 (mtt) cc_final: 0.8845 (ttm) REVERT: B 367 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7560 (mp0) REVERT: B 387 GLU cc_start: 0.8832 (tp30) cc_final: 0.8277 (tm-30) REVERT: B 392 VAL cc_start: 0.9355 (OUTLIER) cc_final: 0.9135 (t) REVERT: B 426 LEU cc_start: 0.9579 (mt) cc_final: 0.9366 (mm) REVERT: B 458 MET cc_start: 0.8870 (mtt) cc_final: 0.8239 (mtt) REVERT: B 459 ARG cc_start: 0.8601 (mmp80) cc_final: 0.8362 (mmp80) REVERT: B 472 PHE cc_start: 0.7610 (t80) cc_final: 0.7185 (t80) REVERT: B 540 MET cc_start: 0.9289 (ptp) cc_final: 0.8710 (mtt) REVERT: C 34 MET cc_start: 0.9227 (mmm) cc_final: 0.8787 (mmm) REVERT: C 168 LEU cc_start: 0.9456 (tp) cc_final: 0.9169 (tp) REVERT: C 173 ARG cc_start: 0.8661 (OUTLIER) cc_final: 0.7903 (pmt100) REVERT: C 254 CYS cc_start: 0.8852 (m) cc_final: 0.8476 (m) REVERT: C 296 MET cc_start: 0.8597 (ttt) cc_final: 0.8186 (ttm) REVERT: C 349 ASP cc_start: 0.8678 (t0) cc_final: 0.8399 (p0) REVERT: C 360 GLU cc_start: 0.9207 (tt0) cc_final: 0.8889 (tm-30) REVERT: C 487 GLU cc_start: 0.9437 (tp30) cc_final: 0.9000 (tm-30) REVERT: C 491 GLU cc_start: 0.9123 (mm-30) cc_final: 0.8684 (tp30) REVERT: C 550 MET cc_start: 0.9174 (ttm) cc_final: 0.8763 (ttp) REVERT: C 573 HIS cc_start: 0.8784 (t70) cc_final: 0.8146 (t70) REVERT: C 608 MET cc_start: 0.9211 (mtm) cc_final: 0.8912 (ptm) REVERT: D 113 GLU cc_start: 0.8933 (tt0) cc_final: 0.8346 (tp30) REVERT: D 153 ILE cc_start: 0.9507 (pt) cc_final: 0.9297 (pt) REVERT: D 169 MET cc_start: 0.8585 (ttt) cc_final: 0.8251 (tmm) REVERT: D 180 MET cc_start: 0.9202 (mpp) cc_final: 0.8736 (mpp) REVERT: D 238 MET cc_start: 0.8638 (tpp) cc_final: 0.8269 (tpt) REVERT: D 254 MET cc_start: 0.8528 (mmm) cc_final: 0.8265 (mmm) REVERT: D 268 THR cc_start: 0.9376 (p) cc_final: 0.9108 (t) REVERT: D 270 GLU cc_start: 0.9243 (tt0) cc_final: 0.8905 (tt0) REVERT: D 300 MET cc_start: 0.8883 (mmm) cc_final: 0.8458 (mmm) REVERT: D 330 ASP cc_start: 0.9004 (m-30) cc_final: 0.8562 (t0) REVERT: D 379 VAL cc_start: 0.9716 (t) cc_final: 0.9414 (p) REVERT: D 410 MET cc_start: 0.8849 (mtt) cc_final: 0.8501 (mtm) REVERT: E 88 GLU cc_start: 0.8605 (tt0) cc_final: 0.8082 (tm-30) REVERT: E 234 MET cc_start: 0.8956 (mmm) cc_final: 0.8725 (mmt) REVERT: E 254 MET cc_start: 0.9068 (mmm) cc_final: 0.8818 (mmm) REVERT: E 300 MET cc_start: 0.9071 (mmm) cc_final: 0.8619 (mmp) REVERT: E 356 MET cc_start: 0.8197 (ttm) cc_final: 0.7822 (ttp) REVERT: E 400 ARG cc_start: 0.7919 (tpm170) cc_final: 0.7350 (tpm170) REVERT: E 410 MET cc_start: 0.8779 (mtm) cc_final: 0.8281 (ttp) REVERT: E 452 LEU cc_start: 0.9491 (tt) cc_final: 0.9126 (mt) REVERT: F 88 GLU cc_start: 0.9032 (tt0) cc_final: 0.8342 (tm-30) REVERT: F 180 MET cc_start: 0.8352 (mmm) cc_final: 0.8087 (mmm) REVERT: F 197 LEU cc_start: 0.9001 (mt) cc_final: 0.8591 (mt) REVERT: F 254 MET cc_start: 0.8820 (mmm) cc_final: 0.8555 (mmm) REVERT: F 283 GLU cc_start: 0.9203 (mt-10) cc_final: 0.8647 (mt-10) REVERT: F 309 GLU cc_start: 0.9138 (tt0) cc_final: 0.8879 (mt-10) REVERT: F 360 ASP cc_start: 0.9030 (t0) cc_final: 0.8464 (t0) REVERT: F 402 MET cc_start: 0.9171 (ttm) cc_final: 0.8371 (ttt) REVERT: F 410 MET cc_start: 0.8983 (mtp) cc_final: 0.8614 (ptp) REVERT: F 423 TYR cc_start: 0.8770 (m-80) cc_final: 0.8024 (m-80) REVERT: H 14 MET cc_start: 0.9006 (tpp) cc_final: 0.8213 (tpp) REVERT: H 58 MET cc_start: 0.8373 (OUTLIER) cc_final: 0.8089 (tmm) REVERT: H 78 ASP cc_start: 0.7894 (t0) cc_final: 0.7484 (t0) REVERT: H 152 GLN cc_start: 0.9171 (mm110) cc_final: 0.8931 (mm-40) REVERT: H 190 GLU cc_start: 0.9172 (tp30) cc_final: 0.8611 (tp30) REVERT: H 192 ASP cc_start: 0.9140 (m-30) cc_final: 0.8795 (t70) REVERT: I 76 MET cc_start: 0.9629 (mmp) cc_final: 0.9275 (mmm) REVERT: I 93 ASP cc_start: 0.9346 (m-30) cc_final: 0.9029 (m-30) REVERT: I 129 GLU cc_start: 0.8843 (tp30) cc_final: 0.8374 (mm-30) REVERT: I 132 MET cc_start: 0.9169 (mtt) cc_final: 0.8424 (mtt) REVERT: I 155 TYR cc_start: 0.9580 (t80) cc_final: 0.9199 (t80) REVERT: I 164 ASP cc_start: 0.9445 (t0) cc_final: 0.9081 (p0) REVERT: I 182 GLU cc_start: 0.8316 (tt0) cc_final: 0.7790 (tt0) REVERT: I 201 ASP cc_start: 0.9409 (m-30) cc_final: 0.9107 (p0) REVERT: I 210 GLU cc_start: 0.9110 (tm-30) cc_final: 0.8740 (tm-30) REVERT: J 129 GLU cc_start: 0.7972 (tt0) cc_final: 0.7558 (tm-30) REVERT: J 132 MET cc_start: 0.7753 (mmm) cc_final: 0.7217 (mmm) REVERT: J 207 MET cc_start: 0.9114 (tpp) cc_final: 0.8579 (tpp) REVERT: J 210 GLU cc_start: 0.9149 (mt-10) cc_final: 0.8890 (tm-30) REVERT: K 93 ASP cc_start: 0.9505 (m-30) cc_final: 0.9226 (m-30) REVERT: K 97 GLU cc_start: 0.9406 (tp30) cc_final: 0.9061 (tp30) REVERT: K 129 GLU cc_start: 0.9277 (mm-30) cc_final: 0.8851 (tt0) REVERT: K 175 GLU cc_start: 0.9308 (mp0) cc_final: 0.8836 (mm-30) REVERT: L 31 ASN cc_start: 0.8140 (p0) cc_final: 0.7596 (p0) REVERT: L 56 LEU cc_start: 0.9163 (mt) cc_final: 0.8840 (pp) REVERT: L 108 ARG cc_start: 0.9072 (tpp80) cc_final: 0.8717 (tpp80) REVERT: L 110 LYS cc_start: 0.8565 (mmtm) cc_final: 0.8238 (mmtm) REVERT: M 84 MET cc_start: 0.8985 (ttm) cc_final: 0.8710 (ttm) REVERT: M 102 MET cc_start: 0.9277 (mmm) cc_final: 0.8815 (mmm) REVERT: N 72 GLU cc_start: 0.9049 (mt-10) cc_final: 0.8755 (mm-30) REVERT: N 84 MET cc_start: 0.9385 (mtm) cc_final: 0.8823 (ttm) REVERT: N 100 LEU cc_start: 0.9668 (mm) cc_final: 0.9386 (mm) REVERT: O 75 GLN cc_start: 0.9306 (tp-100) cc_final: 0.8788 (tp40) REVERT: Q 103 MET cc_start: 0.7373 (tpt) cc_final: 0.7164 (tpp) REVERT: Q 115 MET cc_start: 0.9625 (mtp) cc_final: 0.9196 (mmp) REVERT: Q 151 PHE cc_start: 0.9288 (m-80) cc_final: 0.9050 (m-80) REVERT: R 94 LEU cc_start: 0.9673 (mt) cc_final: 0.9409 (pp) REVERT: R 122 TRP cc_start: 0.8194 (t-100) cc_final: 0.7898 (t-100) REVERT: R 188 MET cc_start: 0.8735 (tpt) cc_final: 0.8395 (tpp) REVERT: R 199 LEU cc_start: 0.9535 (OUTLIER) cc_final: 0.9225 (mm) REVERT: S 10 MET cc_start: 0.8347 (ttm) cc_final: 0.8011 (ttm) REVERT: S 125 ASP cc_start: 0.9512 (p0) cc_final: 0.9148 (p0) REVERT: S 129 LYS cc_start: 0.9685 (mttt) cc_final: 0.9418 (ptpp) REVERT: S 161 MET cc_start: 0.9525 (tmm) cc_final: 0.9272 (tmm) REVERT: S 188 MET cc_start: 0.8991 (tpp) cc_final: 0.8225 (tpp) REVERT: S 192 LYS cc_start: 0.9253 (mttt) cc_final: 0.8653 (mtpp) REVERT: S 234 MET cc_start: 0.8208 (tmm) cc_final: 0.7621 (ppp) REVERT: a 406 MET cc_start: 0.6716 (mmt) cc_final: 0.5288 (mmm) REVERT: a 423 MET cc_start: 0.7778 (mmt) cc_final: 0.7440 (mmm) REVERT: a 453 MET cc_start: 0.6293 (mmm) cc_final: 0.5535 (mmm) REVERT: a 594 LYS cc_start: 0.8075 (tttp) cc_final: 0.7734 (ttmt) REVERT: a 791 LEU cc_start: 0.7394 (mt) cc_final: 0.7062 (mp) REVERT: a 807 HIS cc_start: 0.8725 (OUTLIER) cc_final: 0.7975 (t-90) REVERT: b 19 MET cc_start: 0.9085 (tmm) cc_final: 0.8757 (tmm) REVERT: b 41 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8503 (tp) REVERT: b 107 MET cc_start: 0.6138 (mmm) cc_final: 0.5805 (mmm) REVERT: b 203 MET cc_start: 0.6096 (OUTLIER) cc_final: 0.4723 (mmt) REVERT: c 439 MET cc_start: 0.8732 (mmp) cc_final: 0.8477 (mmp) REVERT: c 442 SER cc_start: 0.8613 (m) cc_final: 0.8140 (p) REVERT: d 128 LYS cc_start: 0.9411 (mmmt) cc_final: 0.9143 (mtpp) REVERT: d 223 ILE cc_start: 0.9391 (pt) cc_final: 0.9009 (tp) REVERT: g 13 PHE cc_start: 0.8280 (t80) cc_final: 0.7952 (t80) REVERT: g 25 PHE cc_start: 0.8521 (m-80) cc_final: 0.8196 (m-80) REVERT: g 32 TYR cc_start: 0.8337 (t80) cc_final: 0.8052 (t80) REVERT: g 68 TYR cc_start: 0.7854 (m-80) cc_final: 0.6937 (m-80) REVERT: h 14 PHE cc_start: 0.8431 (m-80) cc_final: 0.8183 (m-80) REVERT: h 53 MET cc_start: 0.8002 (mmp) cc_final: 0.6747 (tmm) REVERT: h 90 PHE cc_start: 0.8260 (m-80) cc_final: 0.7545 (m-80) REVERT: h 131 MET cc_start: 0.8033 (ppp) cc_final: 0.7548 (ppp) REVERT: h 137 PHE cc_start: 0.8988 (OUTLIER) cc_final: 0.8768 (t80) REVERT: h 143 LEU cc_start: 0.8881 (mt) cc_final: 0.8626 (pp) REVERT: i 53 MET cc_start: 0.8166 (mmt) cc_final: 0.7258 (ttt) REVERT: i 155 LYS cc_start: 0.7005 (mmtt) cc_final: 0.6755 (mttm) REVERT: j 23 MET cc_start: 0.8463 (OUTLIER) cc_final: 0.8025 (ppp) REVERT: j 68 TYR cc_start: 0.8982 (m-80) cc_final: 0.8672 (m-80) REVERT: j 108 PHE cc_start: 0.8457 (OUTLIER) cc_final: 0.8238 (t80) REVERT: k 21 SER cc_start: 0.9320 (m) cc_final: 0.8963 (p) REVERT: k 25 PHE cc_start: 0.8614 (m-80) cc_final: 0.8280 (m-80) REVERT: k 53 MET cc_start: 0.7482 (ptt) cc_final: 0.6977 (ppp) REVERT: k 112 ILE cc_start: 0.9449 (mt) cc_final: 0.9180 (tt) REVERT: l 28 MET cc_start: 0.8314 (mmp) cc_final: 0.7857 (mmp) REVERT: l 47 MET cc_start: 0.6969 (ppp) cc_final: 0.6305 (tmm) REVERT: m 144 TYR cc_start: 0.8203 (m-80) cc_final: 0.7705 (m-80) REVERT: n 13 PHE cc_start: 0.8232 (OUTLIER) cc_final: 0.7726 (m-80) REVERT: o 119 ARG cc_start: 0.7944 (mmp80) cc_final: 0.7683 (mmp80) REVERT: p 299 TYR cc_start: 0.6228 (t80) cc_final: 0.5891 (t80) REVERT: p 328 ILE cc_start: 0.9567 (tt) cc_final: 0.9205 (tt) REVERT: p 336 ASP cc_start: 0.7933 (m-30) cc_final: 0.7504 (m-30) REVERT: p 340 TYR cc_start: 0.8384 (m-10) cc_final: 0.8091 (m-10) outliers start: 114 outliers final: 94 residues processed: 1083 average time/residue: 0.5590 time to fit residues: 1051.6057 Evaluate side-chains 1088 residues out of total 7119 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 981 time to evaluate : 5.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 234 LEU Chi-restraints excluded: chain A residue 333 LEU Chi-restraints excluded: chain A residue 378 LEU Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 167 MET Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 333 LEU Chi-restraints excluded: chain B residue 367 GLU Chi-restraints excluded: chain B residue 392 VAL Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain B residue 450 TRP Chi-restraints excluded: chain B residue 473 VAL Chi-restraints excluded: chain C residue 25 SER Chi-restraints excluded: chain C residue 42 LEU Chi-restraints excluded: chain C residue 54 ILE Chi-restraints excluded: chain C residue 139 LYS Chi-restraints excluded: chain C residue 173 ARG Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 392 VAL Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 604 LEU Chi-restraints excluded: chain D residue 87 LEU Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 207 CYS Chi-restraints excluded: chain D residue 273 ILE Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 455 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 118 ILE Chi-restraints excluded: chain E residue 229 ILE Chi-restraints excluded: chain E residue 274 THR Chi-restraints excluded: chain E residue 449 LEU Chi-restraints excluded: chain F residue 74 LEU Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 183 ILE Chi-restraints excluded: chain F residue 236 VAL Chi-restraints excluded: chain F residue 272 ILE Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 58 MET Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 162 ILE Chi-restraints excluded: chain I residue 77 ASN Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 109 THR Chi-restraints excluded: chain I residue 152 ILE Chi-restraints excluded: chain J residue 200 LEU Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain K residue 208 MET Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 44 THR Chi-restraints excluded: chain L residue 61 ILE Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain N residue 82 GLN Chi-restraints excluded: chain O residue 106 VAL Chi-restraints excluded: chain Q residue 22 VAL Chi-restraints excluded: chain Q residue 86 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 199 LEU Chi-restraints excluded: chain R residue 52 VAL Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 199 LEU Chi-restraints excluded: chain S residue 22 VAL Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain a residue 363 THR Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 462 LEU Chi-restraints excluded: chain a residue 614 ILE Chi-restraints excluded: chain a residue 637 GLN Chi-restraints excluded: chain a residue 807 HIS Chi-restraints excluded: chain a residue 824 LEU Chi-restraints excluded: chain b residue 41 LEU Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain b residue 203 MET Chi-restraints excluded: chain d residue 33 TYR Chi-restraints excluded: chain f residue 21 TRP Chi-restraints excluded: chain h residue 7 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 118 VAL Chi-restraints excluded: chain h residue 137 PHE Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 85 THR Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain j residue 23 MET Chi-restraints excluded: chain j residue 92 GLN Chi-restraints excluded: chain j residue 108 PHE Chi-restraints excluded: chain j residue 140 VAL Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain n residue 13 PHE Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 108 PHE Chi-restraints excluded: chain o residue 13 PHE Chi-restraints excluded: chain o residue 28 MET Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain p residue 319 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 837 random chunks: chunk 527 optimal weight: 8.9990 chunk 707 optimal weight: 5.9990 chunk 203 optimal weight: 2.9990 chunk 612 optimal weight: 1.9990 chunk 98 optimal weight: 0.9980 chunk 184 optimal weight: 2.9990 chunk 665 optimal weight: 6.9990 chunk 278 optimal weight: 10.0000 chunk 682 optimal weight: 6.9990 chunk 84 optimal weight: 3.9990 chunk 122 optimal weight: 4.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 494 GLN ** D 262 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 27 GLN ** K 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 29 ASN ** M 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 751 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 92 GLN ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3775 r_free = 0.3775 target = 0.079707 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3205 r_free = 0.3205 target = 0.055622 restraints weight = 296753.333| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 47)----------------| | r_work = 0.3258 r_free = 0.3258 target = 0.057273 restraints weight = 144352.829| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.058295 restraints weight = 86961.811| |-----------------------------------------------------------------------------| r_work (final): 0.3161 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8212 moved from start: 0.5990 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 63459 Z= 0.260 Angle : 0.822 17.237 86074 Z= 0.410 Chirality : 0.048 0.349 10040 Planarity : 0.005 0.110 11108 Dihedral : 4.690 110.713 9063 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 17.12 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.73 % Favored : 96.26 % Rotamer: Outliers : 1.84 % Allowed : 20.64 % Favored : 77.53 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 2.12 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.22 (0.09), residues: 8372 helix: 1.71 (0.07), residues: 4977 sheet: -0.17 (0.20), residues: 638 loop : -0.57 (0.12), residues: 2757 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.002 TRP a 808 HIS 0.010 0.001 HIS B 164 PHE 0.057 0.002 PHE g 90 TYR 0.094 0.002 TYR k 144 ARG 0.017 0.000 ARG O 115 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18086.90 seconds wall clock time: 315 minutes 16.37 seconds (18916.37 seconds total)