Starting phenix.real_space_refine on Sat Feb 24 03:29:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv6_8915/02_2024/6dv6_8915.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv6_8915/02_2024/6dv6_8915.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/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv6_8915/02_2024/6dv6_8915.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv6_8915/02_2024/6dv6_8915.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv6_8915/02_2024/6dv6_8915.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6dv6_8915/02_2024/6dv6_8915.pdb" } 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= 0.000 sd= 0.024 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: 4 Type Number sf(0) Gaussians S 105 5.16 5 C 25770 2.51 5 N 7125 2.21 5 O 7950 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 40950 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "B" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "C" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "D" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "E" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "F" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "G" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "H" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "I" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "J" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "K" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "L" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "M" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "N" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Chain: "O" Number of atoms: 2730 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2730 Classifications: {'peptide': 358} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 343} Chain breaks: 1 Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 31 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 1, 'ARG:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 25 Time building chain proxies: 20.70, per 1000 atoms: 0.51 Number of scatterers: 40950 At special positions: 0 Unit cell: (161, 161, 138.25, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 105 16.00 O 7950 8.00 N 7125 7.00 C 25770 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 - 3.50 Amino acid : False - 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: 14.39 Conformation dependent library (CDL) restraints added in 7.7 seconds 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9960 Finding SS restraints... Secondary structure from input PDB file: 150 helices and 65 sheets defined 19.0% alpha, 72.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.14 Creating SS restraints... Processing helix chain 'A' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA A 210 " --> pdb=" O GLY A 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU A 212 " --> pdb=" O ALA A 208 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU A 215 " --> pdb=" O ILE A 211 " (cutoff:3.500A) Processing helix chain 'A' and resid 253 through 258 Processing helix chain 'A' and resid 263 through 267 Processing helix chain 'A' and resid 273 through 275 No H-bonds generated for 'chain 'A' and resid 273 through 275' Processing helix chain 'A' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU A 291 " --> pdb=" O VAL A 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU A 293 " --> pdb=" O PHE A 289 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA A 296 " --> pdb=" O MET A 292 " (cutoff:3.500A) Processing helix chain 'A' and resid 343 through 347 Processing helix chain 'A' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU A 447 " --> pdb=" O SER A 443 " (cutoff:3.500A) Processing helix chain 'A' and resid 493 through 497 Processing helix chain 'A' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN A 531 " --> pdb=" O SER A 527 " (cutoff:3.500A) Processing helix chain 'A' and resid 547 through 552 Processing helix chain 'B' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA B 210 " --> pdb=" O GLY B 206 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU B 212 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU B 215 " --> pdb=" O ILE B 211 " (cutoff:3.500A) Processing helix chain 'B' and resid 253 through 258 Processing helix chain 'B' and resid 263 through 267 Processing helix chain 'B' and resid 273 through 275 No H-bonds generated for 'chain 'B' and resid 273 through 275' Processing helix chain 'B' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU B 291 " --> pdb=" O VAL B 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU B 293 " --> pdb=" O PHE B 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA B 296 " --> pdb=" O MET B 292 " (cutoff:3.500A) Processing helix chain 'B' and resid 343 through 347 Processing helix chain 'B' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU B 447 " --> pdb=" O SER B 443 " (cutoff:3.500A) Processing helix chain 'B' and resid 493 through 497 Processing helix chain 'B' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN B 531 " --> pdb=" O SER B 527 " (cutoff:3.500A) Processing helix chain 'B' and resid 547 through 552 Processing helix chain 'C' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA C 210 " --> pdb=" O GLY C 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU C 212 " --> pdb=" O ALA C 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU C 215 " --> pdb=" O ILE C 211 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 258 Processing helix chain 'C' and resid 263 through 267 Processing helix chain 'C' and resid 273 through 275 No H-bonds generated for 'chain 'C' and resid 273 through 275' Processing helix chain 'C' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU C 291 " --> pdb=" O VAL C 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU C 293 " --> pdb=" O PHE C 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA C 296 " --> pdb=" O MET C 292 " (cutoff:3.500A) Processing helix chain 'C' and resid 343 through 347 Processing helix chain 'C' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU C 447 " --> pdb=" O SER C 443 " (cutoff:3.500A) Processing helix chain 'C' and resid 493 through 497 Processing helix chain 'C' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN C 531 " --> pdb=" O SER C 527 " (cutoff:3.500A) Processing helix chain 'C' and resid 547 through 552 Processing helix chain 'D' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA D 210 " --> pdb=" O GLY D 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU D 212 " --> pdb=" O ALA D 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU D 215 " --> pdb=" O ILE D 211 " (cutoff:3.500A) Processing helix chain 'D' and resid 253 through 258 Processing helix chain 'D' and resid 263 through 267 Processing helix chain 'D' and resid 273 through 275 No H-bonds generated for 'chain 'D' and resid 273 through 275' Processing helix chain 'D' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU D 291 " --> pdb=" O VAL D 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU D 293 " --> pdb=" O PHE D 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA D 296 " --> pdb=" O MET D 292 " (cutoff:3.500A) Processing helix chain 'D' and resid 343 through 347 Processing helix chain 'D' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU D 447 " --> pdb=" O SER D 443 " (cutoff:3.500A) Processing helix chain 'D' and resid 493 through 497 Processing helix chain 'D' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN D 531 " --> pdb=" O SER D 527 " (cutoff:3.500A) Processing helix chain 'D' and resid 547 through 552 Processing helix chain 'E' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA E 210 " --> pdb=" O GLY E 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU E 212 " --> pdb=" O ALA E 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU E 215 " --> pdb=" O ILE E 211 " (cutoff:3.500A) Processing helix chain 'E' and resid 253 through 258 Processing helix chain 'E' and resid 263 through 267 Processing helix chain 'E' and resid 273 through 275 No H-bonds generated for 'chain 'E' and resid 273 through 275' Processing helix chain 'E' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU E 291 " --> pdb=" O VAL E 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU E 293 " --> pdb=" O PHE E 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA E 296 " --> pdb=" O MET E 292 " (cutoff:3.500A) Processing helix chain 'E' and resid 343 through 347 Processing helix chain 'E' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU E 447 " --> pdb=" O SER E 443 " (cutoff:3.500A) Processing helix chain 'E' and resid 493 through 497 Processing helix chain 'E' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN E 531 " --> pdb=" O SER E 527 " (cutoff:3.500A) Processing helix chain 'E' and resid 547 through 552 Processing helix chain 'F' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA F 210 " --> pdb=" O GLY F 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU F 212 " --> pdb=" O ALA F 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU F 215 " --> pdb=" O ILE F 211 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 258 Processing helix chain 'F' and resid 263 through 267 Processing helix chain 'F' and resid 273 through 275 No H-bonds generated for 'chain 'F' and resid 273 through 275' Processing helix chain 'F' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU F 291 " --> pdb=" O VAL F 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU F 293 " --> pdb=" O PHE F 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA F 296 " --> pdb=" O MET F 292 " (cutoff:3.500A) Processing helix chain 'F' and resid 343 through 347 Processing helix chain 'F' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU F 447 " --> pdb=" O SER F 443 " (cutoff:3.500A) Processing helix chain 'F' and resid 493 through 497 Processing helix chain 'F' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN F 531 " --> pdb=" O SER F 527 " (cutoff:3.500A) Processing helix chain 'F' and resid 547 through 552 Processing helix chain 'G' and resid 206 through 215 removed outlier: 3.528A pdb=" N ALA G 210 " --> pdb=" O GLY G 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU G 212 " --> pdb=" O ALA G 208 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU G 215 " --> pdb=" O ILE G 211 " (cutoff:3.500A) Processing helix chain 'G' and resid 253 through 258 Processing helix chain 'G' and resid 263 through 267 Processing helix chain 'G' and resid 273 through 275 No H-bonds generated for 'chain 'G' and resid 273 through 275' Processing helix chain 'G' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU G 291 " --> pdb=" O VAL G 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU G 293 " --> pdb=" O PHE G 289 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA G 296 " --> pdb=" O MET G 292 " (cutoff:3.500A) Processing helix chain 'G' and resid 343 through 347 Processing helix chain 'G' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU G 447 " --> pdb=" O SER G 443 " (cutoff:3.500A) Processing helix chain 'G' and resid 493 through 497 Processing helix chain 'G' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN G 531 " --> pdb=" O SER G 527 " (cutoff:3.500A) Processing helix chain 'G' and resid 547 through 552 Processing helix chain 'H' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA H 210 " --> pdb=" O GLY H 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU H 212 " --> pdb=" O ALA H 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU H 215 " --> pdb=" O ILE H 211 " (cutoff:3.500A) Processing helix chain 'H' and resid 253 through 258 Processing helix chain 'H' and resid 263 through 267 Processing helix chain 'H' and resid 273 through 275 No H-bonds generated for 'chain 'H' and resid 273 through 275' Processing helix chain 'H' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU H 291 " --> pdb=" O VAL H 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU H 293 " --> pdb=" O PHE H 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA H 296 " --> pdb=" O MET H 292 " (cutoff:3.500A) Processing helix chain 'H' and resid 343 through 347 Processing helix chain 'H' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU H 447 " --> pdb=" O SER H 443 " (cutoff:3.500A) Processing helix chain 'H' and resid 493 through 497 Processing helix chain 'H' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN H 531 " --> pdb=" O SER H 527 " (cutoff:3.500A) Processing helix chain 'H' and resid 547 through 552 Processing helix chain 'I' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA I 210 " --> pdb=" O GLY I 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU I 212 " --> pdb=" O ALA I 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU I 215 " --> pdb=" O ILE I 211 " (cutoff:3.500A) Processing helix chain 'I' and resid 253 through 258 Processing helix chain 'I' and resid 263 through 267 Processing helix chain 'I' and resid 273 through 275 No H-bonds generated for 'chain 'I' and resid 273 through 275' Processing helix chain 'I' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU I 291 " --> pdb=" O VAL I 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU I 293 " --> pdb=" O PHE I 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA I 296 " --> pdb=" O MET I 292 " (cutoff:3.500A) Processing helix chain 'I' and resid 343 through 347 Processing helix chain 'I' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU I 447 " --> pdb=" O SER I 443 " (cutoff:3.500A) Processing helix chain 'I' and resid 493 through 497 Processing helix chain 'I' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN I 531 " --> pdb=" O SER I 527 " (cutoff:3.500A) Processing helix chain 'I' and resid 547 through 552 Processing helix chain 'J' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA J 210 " --> pdb=" O GLY J 206 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU J 212 " --> pdb=" O ALA J 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU J 215 " --> pdb=" O ILE J 211 " (cutoff:3.500A) Processing helix chain 'J' and resid 253 through 258 Processing helix chain 'J' and resid 263 through 267 Processing helix chain 'J' and resid 273 through 275 No H-bonds generated for 'chain 'J' and resid 273 through 275' Processing helix chain 'J' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU J 291 " --> pdb=" O VAL J 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU J 293 " --> pdb=" O PHE J 289 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA J 296 " --> pdb=" O MET J 292 " (cutoff:3.500A) Processing helix chain 'J' and resid 343 through 347 Processing helix chain 'J' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU J 447 " --> pdb=" O SER J 443 " (cutoff:3.500A) Processing helix chain 'J' and resid 493 through 497 Processing helix chain 'J' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN J 531 " --> pdb=" O SER J 527 " (cutoff:3.500A) Processing helix chain 'J' and resid 547 through 552 Processing helix chain 'K' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA K 210 " --> pdb=" O GLY K 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU K 212 " --> pdb=" O ALA K 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU K 215 " --> pdb=" O ILE K 211 " (cutoff:3.500A) Processing helix chain 'K' and resid 253 through 258 Processing helix chain 'K' and resid 263 through 267 Processing helix chain 'K' and resid 273 through 275 No H-bonds generated for 'chain 'K' and resid 273 through 275' Processing helix chain 'K' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU K 291 " --> pdb=" O VAL K 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU K 293 " --> pdb=" O PHE K 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA K 296 " --> pdb=" O MET K 292 " (cutoff:3.500A) Processing helix chain 'K' and resid 343 through 347 Processing helix chain 'K' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU K 447 " --> pdb=" O SER K 443 " (cutoff:3.500A) Processing helix chain 'K' and resid 493 through 497 Processing helix chain 'K' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN K 531 " --> pdb=" O SER K 527 " (cutoff:3.500A) Processing helix chain 'K' and resid 547 through 552 Processing helix chain 'L' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA L 210 " --> pdb=" O GLY L 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU L 212 " --> pdb=" O ALA L 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU L 215 " --> pdb=" O ILE L 211 " (cutoff:3.500A) Processing helix chain 'L' and resid 253 through 258 Processing helix chain 'L' and resid 263 through 267 Processing helix chain 'L' and resid 273 through 275 No H-bonds generated for 'chain 'L' and resid 273 through 275' Processing helix chain 'L' and resid 285 through 296 removed outlier: 3.918A pdb=" N GLU L 291 " --> pdb=" O VAL L 287 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU L 293 " --> pdb=" O PHE L 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA L 296 " --> pdb=" O MET L 292 " (cutoff:3.500A) Processing helix chain 'L' and resid 343 through 347 Processing helix chain 'L' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU L 447 " --> pdb=" O SER L 443 " (cutoff:3.500A) Processing helix chain 'L' and resid 493 through 497 Processing helix chain 'L' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN L 531 " --> pdb=" O SER L 527 " (cutoff:3.500A) Processing helix chain 'L' and resid 547 through 552 Processing helix chain 'M' and resid 206 through 215 removed outlier: 3.528A pdb=" N ALA M 210 " --> pdb=" O GLY M 206 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N GLU M 212 " --> pdb=" O ALA M 208 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU M 215 " --> pdb=" O ILE M 211 " (cutoff:3.500A) Processing helix chain 'M' and resid 253 through 258 Processing helix chain 'M' and resid 263 through 267 Processing helix chain 'M' and resid 273 through 275 No H-bonds generated for 'chain 'M' and resid 273 through 275' Processing helix chain 'M' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU M 291 " --> pdb=" O VAL M 287 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU M 293 " --> pdb=" O PHE M 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA M 296 " --> pdb=" O MET M 292 " (cutoff:3.500A) Processing helix chain 'M' and resid 343 through 347 Processing helix chain 'M' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU M 447 " --> pdb=" O SER M 443 " (cutoff:3.500A) Processing helix chain 'M' and resid 493 through 497 Processing helix chain 'M' and resid 525 through 534 removed outlier: 3.610A pdb=" N ASN M 531 " --> pdb=" O SER M 527 " (cutoff:3.500A) Processing helix chain 'M' and resid 547 through 552 Processing helix chain 'N' and resid 206 through 215 removed outlier: 3.526A pdb=" N ALA N 210 " --> pdb=" O GLY N 206 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU N 212 " --> pdb=" O ALA N 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU N 215 " --> pdb=" O ILE N 211 " (cutoff:3.500A) Processing helix chain 'N' and resid 253 through 258 Processing helix chain 'N' and resid 263 through 267 Processing helix chain 'N' and resid 273 through 275 No H-bonds generated for 'chain 'N' and resid 273 through 275' Processing helix chain 'N' and resid 285 through 296 removed outlier: 3.920A pdb=" N GLU N 291 " --> pdb=" O VAL N 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU N 293 " --> pdb=" O PHE N 289 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA N 296 " --> pdb=" O MET N 292 " (cutoff:3.500A) Processing helix chain 'N' and resid 343 through 347 Processing helix chain 'N' and resid 442 through 447 removed outlier: 4.272A pdb=" N LEU N 447 " --> pdb=" O SER N 443 " (cutoff:3.500A) Processing helix chain 'N' and resid 493 through 497 Processing helix chain 'N' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN N 531 " --> pdb=" O SER N 527 " (cutoff:3.500A) Processing helix chain 'N' and resid 547 through 552 Processing helix chain 'O' and resid 206 through 215 removed outlier: 3.527A pdb=" N ALA O 210 " --> pdb=" O GLY O 206 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N GLU O 212 " --> pdb=" O ALA O 208 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU O 215 " --> pdb=" O ILE O 211 " (cutoff:3.500A) Processing helix chain 'O' and resid 253 through 258 Processing helix chain 'O' and resid 263 through 267 Processing helix chain 'O' and resid 273 through 275 No H-bonds generated for 'chain 'O' and resid 273 through 275' Processing helix chain 'O' and resid 285 through 296 removed outlier: 3.919A pdb=" N GLU O 291 " --> pdb=" O VAL O 287 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU O 293 " --> pdb=" O PHE O 289 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA O 296 " --> pdb=" O MET O 292 " (cutoff:3.500A) Processing helix chain 'O' and resid 343 through 347 Processing helix chain 'O' and resid 442 through 447 removed outlier: 4.273A pdb=" N LEU O 447 " --> pdb=" O SER O 443 " (cutoff:3.500A) Processing helix chain 'O' and resid 493 through 497 Processing helix chain 'O' and resid 525 through 534 removed outlier: 3.611A pdb=" N ASN O 531 " --> pdb=" O SER O 527 " (cutoff:3.500A) Processing helix chain 'O' and resid 547 through 552 Processing sheet with id=AA1, first strand: chain 'A' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET A 183 " --> pdb=" O LEU A 278 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET A 202 " --> pdb=" O TYR A 195 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 499 through 500 removed outlier: 4.234A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE D 518 " --> pdb=" O HIS D 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 315 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 16.561A pdb=" N LEU D 467 " --> pdb=" O GLN E 376 " (cutoff:3.500A) removed outlier: 13.253A pdb=" N GLN E 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N VAL D 469 " --> pdb=" O LEU E 374 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU E 374 " --> pdb=" O VAL D 469 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL E 372 " --> pdb=" O GLY D 471 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N THR E 366 " --> pdb=" O ASN D 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL E 367 " --> pdb=" O ASP E 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E 308 " --> pdb=" O PRO E 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU E 373 " --> pdb=" O LEU E 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL E 304 " --> pdb=" O THR E 375 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 499 through 500 removed outlier: 4.232A pdb=" N HIS E 303 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE E 518 " --> pdb=" O HIS E 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS E 315 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE E 513 " --> pdb=" O LEU E 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU E 468 " --> pdb=" O ILE E 513 " (cutoff:3.500A) removed outlier: 16.038A pdb=" N LEU E 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.759A pdb=" N GLN F 376 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N VAL E 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU F 374 " --> pdb=" O VAL E 469 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR F 366 " --> pdb=" O ASN E 477 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N GLY E 336 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL F 356 " --> pdb=" O GLY E 336 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER E 338 " --> pdb=" O VAL F 356 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ALA F 358 " --> pdb=" O SER E 338 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 327 through 331 removed outlier: 6.440A pdb=" N GLY E 336 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N VAL F 356 " --> pdb=" O GLY E 336 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N SER E 338 " --> pdb=" O VAL F 356 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N ALA F 358 " --> pdb=" O SER E 338 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL F 367 " --> pdb=" O ASP F 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU F 308 " --> pdb=" O PRO F 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU F 373 " --> pdb=" O LEU F 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL F 304 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 16.225A pdb=" N LEU F 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.870A pdb=" N GLN G 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N VAL F 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU G 374 " --> pdb=" O VAL F 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR G 366 " --> pdb=" O ASN F 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL G 367 " --> pdb=" O ASP G 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU G 308 " --> pdb=" O PRO G 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU G 373 " --> pdb=" O LEU G 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL G 304 " --> pdb=" O THR G 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS G 303 " --> pdb=" O ILE G 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE G 518 " --> pdb=" O HIS G 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS G 315 " --> pdb=" O ASN G 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE G 513 " --> pdb=" O LEU G 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU G 468 " --> pdb=" O ILE G 513 " (cutoff:3.500A) removed outlier: 16.488A pdb=" N LEU G 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN H 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N VAL G 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU H 374 " --> pdb=" O VAL G 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR H 366 " --> pdb=" O ASN G 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL H 367 " --> pdb=" O ASP H 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU H 308 " --> pdb=" O PRO H 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU H 373 " --> pdb=" O LEU H 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL H 304 " --> pdb=" O THR H 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS H 303 " --> pdb=" O ILE H 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE H 518 " --> pdb=" O HIS H 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS H 315 " --> pdb=" O ASN H 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE H 513 " --> pdb=" O LEU H 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU H 468 " --> pdb=" O ILE H 513 " (cutoff:3.500A) removed outlier: 16.323A pdb=" N LEU H 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.909A pdb=" N GLN I 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL H 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU I 374 " --> pdb=" O VAL H 469 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR I 366 " --> pdb=" O ASN H 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL I 367 " --> pdb=" O ASP I 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 308 " --> pdb=" O PRO I 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU I 373 " --> pdb=" O LEU I 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL I 304 " --> pdb=" O THR I 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE I 518 " --> pdb=" O HIS I 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS I 315 " --> pdb=" O ASN I 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N LEU I 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 13.208A pdb=" N GLN J 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL I 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU J 374 " --> pdb=" O VAL I 469 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL J 372 " --> pdb=" O GLY I 471 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR J 366 " --> pdb=" O ASN I 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL J 367 " --> pdb=" O ASP J 312 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU J 308 " --> pdb=" O PRO J 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU J 373 " --> pdb=" O LEU J 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL J 304 " --> pdb=" O THR J 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE J 518 " --> pdb=" O HIS J 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS J 315 " --> pdb=" O ASN J 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 16.053A pdb=" N LEU J 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.717A pdb=" N GLN K 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL J 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU K 374 " --> pdb=" O VAL J 469 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N THR K 366 " --> pdb=" O ASN J 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL K 367 " --> pdb=" O ASP K 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU K 308 " --> pdb=" O PRO K 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU K 373 " --> pdb=" O LEU K 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL K 304 " --> pdb=" O THR K 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS K 303 " --> pdb=" O ILE K 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE K 518 " --> pdb=" O HIS K 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS K 315 " --> pdb=" O ASN K 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE K 513 " --> pdb=" O LEU K 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU K 468 " --> pdb=" O ILE K 513 " (cutoff:3.500A) removed outlier: 16.344A pdb=" N LEU K 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.906A pdb=" N GLN L 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL K 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU L 374 " --> pdb=" O VAL K 469 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR L 366 " --> pdb=" O ASN K 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL L 367 " --> pdb=" O ASP L 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU L 308 " --> pdb=" O PRO L 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU L 373 " --> pdb=" O LEU L 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL L 304 " --> pdb=" O THR L 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS L 303 " --> pdb=" O ILE L 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE L 518 " --> pdb=" O HIS L 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS L 315 " --> pdb=" O ASN L 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE L 513 " --> pdb=" O LEU L 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU L 468 " --> pdb=" O ILE L 513 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N LEU L 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.859A pdb=" N GLN M 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL L 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU M 374 " --> pdb=" O VAL L 469 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR M 366 " --> pdb=" O ASN L 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL M 367 " --> pdb=" O ASP M 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU M 308 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU M 373 " --> pdb=" O LEU M 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL M 304 " --> pdb=" O THR M 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE M 518 " --> pdb=" O HIS M 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS M 315 " --> pdb=" O ASN M 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 16.568A pdb=" N LEU M 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 13.207A pdb=" N GLN N 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU N 374 " --> pdb=" O VAL M 469 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR N 366 " --> pdb=" O ASN M 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL N 367 " --> pdb=" O ASP N 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU N 308 " --> pdb=" O PRO N 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU N 373 " --> pdb=" O LEU N 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL N 304 " --> pdb=" O THR N 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS N 303 " --> pdb=" O ILE N 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE N 518 " --> pdb=" O HIS N 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS N 315 " --> pdb=" O ASN N 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE N 513 " --> pdb=" O LEU N 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU N 468 " --> pdb=" O ILE N 513 " (cutoff:3.500A) removed outlier: 16.272A pdb=" N LEU N 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.890A pdb=" N GLN O 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL N 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU O 374 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR O 366 " --> pdb=" O ASN N 477 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS O 362 " --> pdb=" O VAL N 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL O 367 " --> pdb=" O ASP O 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 308 " --> pdb=" O PRO O 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU O 373 " --> pdb=" O LEU O 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O THR O 375 " (cutoff:3.500A) removed outlier: 15.830A pdb=" N LEU O 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.437A pdb=" N GLN A 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL O 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU A 374 " --> pdb=" O VAL O 469 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR A 366 " --> pdb=" O ASN O 477 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS A 362 " --> pdb=" O VAL O 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 367 " --> pdb=" O ASP A 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU A 308 " --> pdb=" O PRO A 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU A 373 " --> pdb=" O LEU A 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 304 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 16.490A pdb=" N LEU A 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 13.095A pdb=" N GLN B 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N VAL A 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU B 374 " --> pdb=" O VAL A 469 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 372 " --> pdb=" O GLY A 471 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR B 366 " --> pdb=" O ASN A 477 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL A 481 " --> pdb=" O LYS B 362 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS B 362 " --> pdb=" O VAL A 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL B 367 " --> pdb=" O ASP B 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU B 308 " --> pdb=" O PRO B 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU B 373 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL B 304 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 16.168A pdb=" N LEU B 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.797A pdb=" N GLN C 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N VAL B 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU C 374 " --> pdb=" O VAL B 469 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR C 366 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL C 367 " --> pdb=" O ASP C 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 308 " --> pdb=" O PRO C 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU C 373 " --> pdb=" O LEU C 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL C 304 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 16.260A pdb=" N LEU C 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.908A pdb=" N GLN D 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N VAL C 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU D 374 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N THR D 366 " --> pdb=" O ASN C 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL D 367 " --> pdb=" O ASP D 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU D 308 " --> pdb=" O PRO D 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU D 373 " --> pdb=" O LEU D 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL D 304 " --> pdb=" O THR D 375 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 327 through 331 removed outlier: 5.908A pdb=" N GLY A 336 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N VAL B 356 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N SER A 338 " --> pdb=" O VAL B 356 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N ALA B 358 " --> pdb=" O SER A 338 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL B 367 " --> pdb=" O ASP B 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU B 308 " --> pdb=" O PRO B 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU B 373 " --> pdb=" O LEU B 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL B 304 " --> pdb=" O THR B 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS B 303 " --> pdb=" O ILE B 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE B 518 " --> pdb=" O HIS B 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS B 315 " --> pdb=" O ASN B 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE B 513 " --> pdb=" O LEU B 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU B 468 " --> pdb=" O ILE B 513 " (cutoff:3.500A) removed outlier: 16.168A pdb=" N LEU B 467 " --> pdb=" O GLN C 376 " (cutoff:3.500A) removed outlier: 12.797A pdb=" N GLN C 376 " --> pdb=" O LEU B 467 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N VAL B 469 " --> pdb=" O LEU C 374 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU C 374 " --> pdb=" O VAL B 469 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N THR C 366 " --> pdb=" O ASN B 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL C 367 " --> pdb=" O ASP C 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU C 308 " --> pdb=" O PRO C 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU C 373 " --> pdb=" O LEU C 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL C 304 " --> pdb=" O THR C 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS C 303 " --> pdb=" O ILE C 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE C 518 " --> pdb=" O HIS C 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS C 315 " --> pdb=" O ASN C 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE C 513 " --> pdb=" O LEU C 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU C 468 " --> pdb=" O ILE C 513 " (cutoff:3.500A) removed outlier: 16.260A pdb=" N LEU C 467 " --> pdb=" O GLN D 376 " (cutoff:3.500A) removed outlier: 12.908A pdb=" N GLN D 376 " --> pdb=" O LEU C 467 " (cutoff:3.500A) removed outlier: 7.225A pdb=" N VAL C 469 " --> pdb=" O LEU D 374 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU D 374 " --> pdb=" O VAL C 469 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N THR D 366 " --> pdb=" O ASN C 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL D 367 " --> pdb=" O ASP D 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU D 308 " --> pdb=" O PRO D 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU D 373 " --> pdb=" O LEU D 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL D 304 " --> pdb=" O THR D 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS D 303 " --> pdb=" O ILE D 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE D 518 " --> pdb=" O HIS D 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS D 315 " --> pdb=" O ASN D 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE D 513 " --> pdb=" O LEU D 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU D 468 " --> pdb=" O ILE D 513 " (cutoff:3.500A) removed outlier: 16.561A pdb=" N LEU D 467 " --> pdb=" O GLN E 376 " (cutoff:3.500A) removed outlier: 13.253A pdb=" N GLN E 376 " --> pdb=" O LEU D 467 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N VAL D 469 " --> pdb=" O LEU E 374 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N LEU E 374 " --> pdb=" O VAL D 469 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL E 372 " --> pdb=" O GLY D 471 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N THR E 366 " --> pdb=" O ASN D 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL E 367 " --> pdb=" O ASP E 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU E 308 " --> pdb=" O PRO E 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU E 373 " --> pdb=" O LEU E 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL E 304 " --> pdb=" O THR E 375 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N HIS E 303 " --> pdb=" O ILE E 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE E 518 " --> pdb=" O HIS E 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS E 315 " --> pdb=" O ASN E 506 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N ILE E 513 " --> pdb=" O LEU E 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU E 468 " --> pdb=" O ILE E 513 " (cutoff:3.500A) removed outlier: 16.038A pdb=" N LEU E 467 " --> pdb=" O GLN F 376 " (cutoff:3.500A) removed outlier: 12.759A pdb=" N GLN F 376 " --> pdb=" O LEU E 467 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N VAL E 469 " --> pdb=" O LEU F 374 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N LEU F 374 " --> pdb=" O VAL E 469 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N THR F 366 " --> pdb=" O ASN E 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL F 367 " --> pdb=" O ASP F 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU F 308 " --> pdb=" O PRO F 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU F 373 " --> pdb=" O LEU F 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL F 304 " --> pdb=" O THR F 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS F 303 " --> pdb=" O ILE F 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE F 518 " --> pdb=" O HIS F 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS F 315 " --> pdb=" O ASN F 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE F 513 " --> pdb=" O LEU F 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU F 468 " --> pdb=" O ILE F 513 " (cutoff:3.500A) removed outlier: 16.225A pdb=" N LEU F 467 " --> pdb=" O GLN G 376 " (cutoff:3.500A) removed outlier: 12.870A pdb=" N GLN G 376 " --> pdb=" O LEU F 467 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N VAL F 469 " --> pdb=" O LEU G 374 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LEU G 374 " --> pdb=" O VAL F 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR G 366 " --> pdb=" O ASN F 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL G 367 " --> pdb=" O ASP G 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU G 308 " --> pdb=" O PRO G 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU G 373 " --> pdb=" O LEU G 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL G 304 " --> pdb=" O THR G 375 " (cutoff:3.500A) removed outlier: 16.488A pdb=" N LEU G 467 " --> pdb=" O GLN H 376 " (cutoff:3.500A) removed outlier: 13.096A pdb=" N GLN H 376 " --> pdb=" O LEU G 467 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N VAL G 469 " --> pdb=" O LEU H 374 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LEU H 374 " --> pdb=" O VAL G 469 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N THR H 366 " --> pdb=" O ASN G 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL H 367 " --> pdb=" O ASP H 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU H 308 " --> pdb=" O PRO H 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU H 373 " --> pdb=" O LEU H 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL H 304 " --> pdb=" O THR H 375 " (cutoff:3.500A) removed outlier: 16.323A pdb=" N LEU H 467 " --> pdb=" O GLN I 376 " (cutoff:3.500A) removed outlier: 12.909A pdb=" N GLN I 376 " --> pdb=" O LEU H 467 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N VAL H 469 " --> pdb=" O LEU I 374 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N LEU I 374 " --> pdb=" O VAL H 469 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N THR I 366 " --> pdb=" O ASN H 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL I 367 " --> pdb=" O ASP I 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU I 308 " --> pdb=" O PRO I 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU I 373 " --> pdb=" O LEU I 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL I 304 " --> pdb=" O THR I 375 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'I' and resid 499 through 500 removed outlier: 4.233A pdb=" N HIS I 303 " --> pdb=" O ILE I 518 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE I 518 " --> pdb=" O HIS I 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS I 315 " --> pdb=" O ASN I 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE I 513 " --> pdb=" O LEU I 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU I 468 " --> pdb=" O ILE I 513 " (cutoff:3.500A) removed outlier: 16.534A pdb=" N LEU I 467 " --> pdb=" O GLN J 376 " (cutoff:3.500A) removed outlier: 13.208A pdb=" N GLN J 376 " --> pdb=" O LEU I 467 " (cutoff:3.500A) removed outlier: 7.525A pdb=" N VAL I 469 " --> pdb=" O LEU J 374 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N LEU J 374 " --> pdb=" O VAL I 469 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL J 372 " --> pdb=" O GLY I 471 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N THR J 366 " --> pdb=" O ASN I 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL J 367 " --> pdb=" O ASP J 312 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU J 308 " --> pdb=" O PRO J 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU J 373 " --> pdb=" O LEU J 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL J 304 " --> pdb=" O THR J 375 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'J' and resid 499 through 500 removed outlier: 4.233A pdb=" N HIS J 303 " --> pdb=" O ILE J 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE J 518 " --> pdb=" O HIS J 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS J 315 " --> pdb=" O ASN J 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE J 513 " --> pdb=" O LEU J 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU J 468 " --> pdb=" O ILE J 513 " (cutoff:3.500A) removed outlier: 16.053A pdb=" N LEU J 467 " --> pdb=" O GLN K 376 " (cutoff:3.500A) removed outlier: 12.717A pdb=" N GLN K 376 " --> pdb=" O LEU J 467 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL J 469 " --> pdb=" O LEU K 374 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU K 374 " --> pdb=" O VAL J 469 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N THR K 366 " --> pdb=" O ASN J 477 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N GLY J 336 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N VAL K 356 " --> pdb=" O GLY J 336 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER J 338 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ALA K 358 " --> pdb=" O SER J 338 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'J' and resid 327 through 331 removed outlier: 6.213A pdb=" N GLY J 336 " --> pdb=" O ALA K 354 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N VAL K 356 " --> pdb=" O GLY J 336 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER J 338 " --> pdb=" O VAL K 356 " (cutoff:3.500A) removed outlier: 7.822A pdb=" N ALA K 358 " --> pdb=" O SER J 338 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL K 367 " --> pdb=" O ASP K 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU K 308 " --> pdb=" O PRO K 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU K 373 " --> pdb=" O LEU K 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL K 304 " --> pdb=" O THR K 375 " (cutoff:3.500A) removed outlier: 16.344A pdb=" N LEU K 467 " --> pdb=" O GLN L 376 " (cutoff:3.500A) removed outlier: 12.906A pdb=" N GLN L 376 " --> pdb=" O LEU K 467 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N VAL K 469 " --> pdb=" O LEU L 374 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N LEU L 374 " --> pdb=" O VAL K 469 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N THR L 366 " --> pdb=" O ASN K 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL L 367 " --> pdb=" O ASP L 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU L 308 " --> pdb=" O PRO L 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU L 373 " --> pdb=" O LEU L 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL L 304 " --> pdb=" O THR L 375 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N LEU L 467 " --> pdb=" O GLN M 376 " (cutoff:3.500A) removed outlier: 12.859A pdb=" N GLN M 376 " --> pdb=" O LEU L 467 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL L 469 " --> pdb=" O LEU M 374 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N LEU M 374 " --> pdb=" O VAL L 469 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR M 366 " --> pdb=" O ASN L 477 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N VAL M 367 " --> pdb=" O ASP M 312 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N LEU M 308 " --> pdb=" O PRO M 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU M 373 " --> pdb=" O LEU M 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL M 304 " --> pdb=" O THR M 375 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'M' and resid 499 through 500 removed outlier: 4.234A pdb=" N HIS M 303 " --> pdb=" O ILE M 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE M 518 " --> pdb=" O HIS M 303 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LYS M 315 " --> pdb=" O ASN M 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE M 513 " --> pdb=" O LEU M 468 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N LEU M 468 " --> pdb=" O ILE M 513 " (cutoff:3.500A) removed outlier: 16.568A pdb=" N LEU M 467 " --> pdb=" O GLN N 376 " (cutoff:3.500A) removed outlier: 13.207A pdb=" N GLN N 376 " --> pdb=" O LEU M 467 " (cutoff:3.500A) removed outlier: 7.537A pdb=" N VAL M 469 " --> pdb=" O LEU N 374 " (cutoff:3.500A) removed outlier: 4.389A pdb=" N LEU N 374 " --> pdb=" O VAL M 469 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N THR N 366 " --> pdb=" O ASN M 477 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL N 367 " --> pdb=" O ASP N 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU N 308 " --> pdb=" O PRO N 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU N 373 " --> pdb=" O LEU N 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL N 304 " --> pdb=" O THR N 375 " (cutoff:3.500A) removed outlier: 16.272A pdb=" N LEU N 467 " --> pdb=" O GLN O 376 " (cutoff:3.500A) removed outlier: 12.890A pdb=" N GLN O 376 " --> pdb=" O LEU N 467 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N VAL N 469 " --> pdb=" O LEU O 374 " (cutoff:3.500A) removed outlier: 4.237A pdb=" N LEU O 374 " --> pdb=" O VAL N 469 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N THR O 366 " --> pdb=" O ASN N 477 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS O 362 " --> pdb=" O VAL N 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL O 367 " --> pdb=" O ASP O 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU O 308 " --> pdb=" O PRO O 371 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU O 373 " --> pdb=" O LEU O 306 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O THR O 375 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N HIS O 303 " --> pdb=" O ILE O 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE O 518 " --> pdb=" O HIS O 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS O 315 " --> pdb=" O ASN O 506 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N ILE O 513 " --> pdb=" O LEU O 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU O 468 " --> pdb=" O ILE O 513 " (cutoff:3.500A) removed outlier: 15.830A pdb=" N LEU O 467 " --> pdb=" O GLN A 376 " (cutoff:3.500A) removed outlier: 12.437A pdb=" N GLN A 376 " --> pdb=" O LEU O 467 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N VAL O 469 " --> pdb=" O LEU A 374 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N LEU A 374 " --> pdb=" O VAL O 469 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N THR A 366 " --> pdb=" O ASN O 477 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LYS A 362 " --> pdb=" O VAL O 481 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N VAL A 367 " --> pdb=" O ASP A 312 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU A 308 " --> pdb=" O PRO A 371 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU A 373 " --> pdb=" O LEU A 306 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL A 304 " --> pdb=" O THR A 375 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N HIS A 303 " --> pdb=" O ILE A 518 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE A 518 " --> pdb=" O HIS A 303 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LYS A 315 " --> pdb=" O ASN A 506 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ILE A 513 " --> pdb=" O LEU A 468 " (cutoff:3.500A) removed outlier: 5.136A pdb=" N LEU A 468 " --> pdb=" O ILE A 513 " (cutoff:3.500A) removed outlier: 16.490A pdb=" N LEU A 467 " --> pdb=" O GLN B 376 " (cutoff:3.500A) removed outlier: 13.095A pdb=" N GLN B 376 " --> pdb=" O LEU A 467 " (cutoff:3.500A) removed outlier: 7.420A pdb=" N VAL A 469 " --> pdb=" O LEU B 374 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N LEU B 374 " --> pdb=" O VAL A 469 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 372 " --> pdb=" O GLY A 471 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR B 366 " --> pdb=" O ASN A 477 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N VAL A 481 " --> pdb=" O LYS B 362 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LYS B 362 " --> pdb=" O VAL A 481 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N GLY A 336 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N VAL B 356 " --> pdb=" O GLY A 336 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N SER A 338 " --> pdb=" O VAL B 356 " (cutoff:3.500A) removed outlier: 7.631A pdb=" N ALA B 358 " --> pdb=" O SER A 338 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE C 428 " --> pdb=" O ILE C 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP C 430 " --> pdb=" O THR C 453 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP D 384 " --> pdb=" O LEU C 454 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE D 382 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG D 387 " --> pdb=" O TYR D 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR D 391 " --> pdb=" O GLU D 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE D 428 " --> pdb=" O ILE D 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP D 430 " --> pdb=" O THR D 453 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E 382 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 387 " --> pdb=" O TYR E 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR E 391 " --> pdb=" O GLU E 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU E 402 " --> pdb=" O THR E 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE E 428 " --> pdb=" O ILE E 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP E 430 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 382 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG F 387 " --> pdb=" O TYR F 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR F 391 " --> pdb=" O GLU F 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE F 428 " --> pdb=" O ILE F 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP F 430 " --> pdb=" O THR F 453 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG F 452 " --> pdb=" O ASN G 386 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN G 386 " --> pdb=" O ARG F 452 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU F 454 " --> pdb=" O ASP G 384 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP G 384 " --> pdb=" O LEU F 454 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER F 456 " --> pdb=" O ILE G 382 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE G 382 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG G 387 " --> pdb=" O TYR G 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR G 391 " --> pdb=" O GLU G 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE G 428 " --> pdb=" O ILE G 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP G 430 " --> pdb=" O THR G 453 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG G 452 " --> pdb=" O ASN H 386 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 386 " --> pdb=" O ARG G 452 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU G 454 " --> pdb=" O ASP H 384 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP H 384 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER G 456 " --> pdb=" O ILE H 382 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE H 382 " --> pdb=" O SER G 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG H 387 " --> pdb=" O TYR H 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR H 391 " --> pdb=" O GLU H 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE H 428 " --> pdb=" O ILE H 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP H 430 " --> pdb=" O THR H 453 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG H 452 " --> pdb=" O ASN I 386 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASP I 384 " --> pdb=" O LEU H 454 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 382 " --> pdb=" O SER H 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG I 387 " --> pdb=" O TYR I 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR I 391 " --> pdb=" O GLU I 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE I 428 " --> pdb=" O ILE I 455 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP I 430 " --> pdb=" O THR I 453 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 382 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG J 387 " --> pdb=" O TYR J 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR J 391 " --> pdb=" O GLU J 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE J 428 " --> pdb=" O ILE J 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP J 430 " --> pdb=" O THR J 453 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG J 452 " --> pdb=" O ASN K 386 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE K 382 " --> pdb=" O SER J 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG K 387 " --> pdb=" O TYR K 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR K 391 " --> pdb=" O GLU K 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE K 428 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP K 430 " --> pdb=" O THR K 453 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ARG K 452 " --> pdb=" O ASN L 386 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN L 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU K 454 " --> pdb=" O ASP L 384 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP L 384 " --> pdb=" O LEU K 454 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER K 456 " --> pdb=" O ILE L 382 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE L 382 " --> pdb=" O SER K 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG L 387 " --> pdb=" O TYR L 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR L 391 " --> pdb=" O GLU L 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE L 428 " --> pdb=" O ILE L 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP L 430 " --> pdb=" O THR L 453 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG L 452 " --> pdb=" O ASN M 386 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN M 386 " --> pdb=" O ARG L 452 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU L 454 " --> pdb=" O ASP M 384 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP M 384 " --> pdb=" O LEU L 454 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER L 456 " --> pdb=" O ILE M 382 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE M 382 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG M 387 " --> pdb=" O TYR M 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR M 391 " --> pdb=" O GLU M 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE M 428 " --> pdb=" O ILE M 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP M 430 " --> pdb=" O THR M 453 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE N 382 " --> pdb=" O SER M 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG N 387 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR N 391 " --> pdb=" O GLU N 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE N 428 " --> pdb=" O ILE N 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 430 " --> pdb=" O THR N 453 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG N 452 " --> pdb=" O ASN O 386 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN O 386 " --> pdb=" O ARG N 452 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU N 454 " --> pdb=" O ASP O 384 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 384 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE O 382 " --> pdb=" O SER N 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG O 387 " --> pdb=" O TYR O 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR O 391 " --> pdb=" O GLU O 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE O 428 " --> pdb=" O ILE O 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP O 430 " --> pdb=" O THR O 453 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG O 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN A 386 " --> pdb=" O ARG O 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU O 454 " --> pdb=" O ASP A 384 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP A 384 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER O 456 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE A 382 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A 387 " --> pdb=" O TYR A 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR A 391 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE A 428 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP A 430 " --> pdb=" O THR A 453 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG A 452 " --> pdb=" O ASN B 386 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN B 386 " --> pdb=" O ARG A 452 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 454 " --> pdb=" O ASP B 384 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP B 384 " --> pdb=" O LEU A 454 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 456 " --> pdb=" O ILE B 382 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE B 382 " --> pdb=" O SER A 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG B 387 " --> pdb=" O TYR B 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 391 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 415 through 416 removed outlier: 3.665A pdb=" N ILE B 428 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP B 430 " --> pdb=" O THR B 453 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG B 452 " --> pdb=" O ASN C 386 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASN C 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B 454 " --> pdb=" O ASP C 384 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP C 384 " --> pdb=" O LEU B 454 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER B 456 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE C 382 " --> pdb=" O SER B 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG C 387 " --> pdb=" O TYR C 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR C 391 " --> pdb=" O GLU C 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE O 428 " --> pdb=" O ILE O 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP O 430 " --> pdb=" O THR O 453 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG O 452 " --> pdb=" O ASN A 386 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN A 386 " --> pdb=" O ARG O 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU O 454 " --> pdb=" O ASP A 384 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP A 384 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER O 456 " --> pdb=" O ILE A 382 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ILE A 382 " --> pdb=" O SER O 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG A 387 " --> pdb=" O TYR A 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR A 391 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU A 402 " --> pdb=" O THR A 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE A 428 " --> pdb=" O ILE A 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP A 430 " --> pdb=" O THR A 453 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ARG A 452 " --> pdb=" O ASN B 386 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASN B 386 " --> pdb=" O ARG A 452 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU A 454 " --> pdb=" O ASP B 384 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP B 384 " --> pdb=" O LEU A 454 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N SER A 456 " --> pdb=" O ILE B 382 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE B 382 " --> pdb=" O SER A 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG B 387 " --> pdb=" O TYR B 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR B 391 " --> pdb=" O GLU B 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU B 402 " --> pdb=" O THR B 391 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE B 428 " --> pdb=" O ILE B 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP B 430 " --> pdb=" O THR B 453 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ARG B 452 " --> pdb=" O ASN C 386 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ASN C 386 " --> pdb=" O ARG B 452 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU B 454 " --> pdb=" O ASP C 384 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ASP C 384 " --> pdb=" O LEU B 454 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER B 456 " --> pdb=" O ILE C 382 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ILE C 382 " --> pdb=" O SER B 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG C 387 " --> pdb=" O TYR C 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR C 391 " --> pdb=" O GLU C 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU C 402 " --> pdb=" O THR C 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE C 428 " --> pdb=" O ILE C 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP C 430 " --> pdb=" O THR C 453 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP D 384 " --> pdb=" O LEU C 454 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ILE D 382 " --> pdb=" O SER C 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG D 387 " --> pdb=" O TYR D 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR D 391 " --> pdb=" O GLU D 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU D 402 " --> pdb=" O THR D 391 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ILE D 428 " --> pdb=" O ILE D 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP D 430 " --> pdb=" O THR D 453 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N ILE E 382 " --> pdb=" O SER D 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG E 387 " --> pdb=" O TYR E 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR E 391 " --> pdb=" O GLU E 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU E 402 " --> pdb=" O THR E 391 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE E 428 " --> pdb=" O ILE E 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP E 430 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE F 382 " --> pdb=" O SER E 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG F 387 " --> pdb=" O TYR F 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR F 391 " --> pdb=" O GLU F 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU F 402 " --> pdb=" O THR F 391 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE F 428 " --> pdb=" O ILE F 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP F 430 " --> pdb=" O THR F 453 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ARG F 452 " --> pdb=" O ASN G 386 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASN G 386 " --> pdb=" O ARG F 452 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU F 454 " --> pdb=" O ASP G 384 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ASP G 384 " --> pdb=" O LEU F 454 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER F 456 " --> pdb=" O ILE G 382 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ILE G 382 " --> pdb=" O SER F 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG G 387 " --> pdb=" O TYR G 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR G 391 " --> pdb=" O GLU G 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU G 402 " --> pdb=" O THR G 391 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE G 428 " --> pdb=" O ILE G 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP G 430 " --> pdb=" O THR G 453 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ARG G 452 " --> pdb=" O ASN H 386 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 386 " --> pdb=" O ARG G 452 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU G 454 " --> pdb=" O ASP H 384 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ASP H 384 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER G 456 " --> pdb=" O ILE H 382 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE H 382 " --> pdb=" O SER G 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG H 387 " --> pdb=" O TYR H 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR H 391 " --> pdb=" O GLU H 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU H 402 " --> pdb=" O THR H 391 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE H 428 " --> pdb=" O ILE H 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP H 430 " --> pdb=" O THR H 453 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG H 452 " --> pdb=" O ASN I 386 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ASP I 384 " --> pdb=" O LEU H 454 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 382 " --> pdb=" O SER H 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG I 387 " --> pdb=" O TYR I 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR I 391 " --> pdb=" O GLU I 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU I 402 " --> pdb=" O THR I 391 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE I 428 " --> pdb=" O ILE I 455 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ASP I 430 " --> pdb=" O THR I 453 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 382 " --> pdb=" O SER I 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG J 387 " --> pdb=" O TYR J 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR J 391 " --> pdb=" O GLU J 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU J 402 " --> pdb=" O THR J 391 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE J 428 " --> pdb=" O ILE J 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP J 430 " --> pdb=" O THR J 453 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG J 452 " --> pdb=" O ASN K 386 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ILE K 382 " --> pdb=" O SER J 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG K 387 " --> pdb=" O TYR K 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR K 391 " --> pdb=" O GLU K 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU K 402 " --> pdb=" O THR K 391 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'K' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE K 428 " --> pdb=" O ILE K 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP K 430 " --> pdb=" O THR K 453 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ARG K 452 " --> pdb=" O ASN L 386 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASN L 386 " --> pdb=" O ARG K 452 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU K 454 " --> pdb=" O ASP L 384 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ASP L 384 " --> pdb=" O LEU K 454 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N SER K 456 " --> pdb=" O ILE L 382 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE L 382 " --> pdb=" O SER K 456 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ARG L 387 " --> pdb=" O TYR L 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR L 391 " --> pdb=" O GLU L 402 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU L 402 " --> pdb=" O THR L 391 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 415 through 416 removed outlier: 3.665A pdb=" N ILE L 428 " --> pdb=" O ILE L 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP L 430 " --> pdb=" O THR L 453 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ARG L 452 " --> pdb=" O ASN M 386 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ASN M 386 " --> pdb=" O ARG L 452 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU L 454 " --> pdb=" O ASP M 384 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASP M 384 " --> pdb=" O LEU L 454 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N SER L 456 " --> pdb=" O ILE M 382 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE M 382 " --> pdb=" O SER L 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG M 387 " --> pdb=" O TYR M 406 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR M 391 " --> pdb=" O GLU M 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU M 402 " --> pdb=" O THR M 391 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 415 through 416 removed outlier: 3.664A pdb=" N ILE M 428 " --> pdb=" O ILE M 455 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASP M 430 " --> pdb=" O THR M 453 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE N 382 " --> pdb=" O SER M 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG N 387 " --> pdb=" O TYR N 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR N 391 " --> pdb=" O GLU N 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU N 402 " --> pdb=" O THR N 391 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'N' and resid 415 through 416 removed outlier: 3.665A pdb=" N ILE N 428 " --> pdb=" O ILE N 455 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP N 430 " --> pdb=" O THR N 453 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ARG N 452 " --> pdb=" O ASN O 386 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ASN O 386 " --> pdb=" O ARG N 452 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU N 454 " --> pdb=" O ASP O 384 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ASP O 384 " --> pdb=" O LEU N 454 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N ILE O 382 " --> pdb=" O SER N 456 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ARG O 387 " --> pdb=" O TYR O 406 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR O 391 " --> pdb=" O GLU O 402 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU O 402 " --> pdb=" O THR O 391 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET B 183 " --> pdb=" O LEU B 278 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET B 202 " --> pdb=" O TYR B 195 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 327 through 331 Processing sheet with id=AD2, first strand: chain 'C' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET C 183 " --> pdb=" O LEU C 278 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET C 202 " --> pdb=" O TYR C 195 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 327 through 331 Processing sheet with id=AD5, first strand: chain 'D' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET D 183 " --> pdb=" O LEU D 278 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'D' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET D 202 " --> pdb=" O TYR D 195 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'D' and resid 327 through 331 Processing sheet with id=AD8, first strand: chain 'E' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET E 183 " --> pdb=" O LEU E 278 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'E' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET E 202 " --> pdb=" O TYR E 195 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'F' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET F 183 " --> pdb=" O LEU F 278 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'F' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET F 202 " --> pdb=" O TYR F 195 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'F' and resid 327 through 331 Processing sheet with id=AE4, first strand: chain 'G' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET G 183 " --> pdb=" O LEU G 278 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'G' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET G 202 " --> pdb=" O TYR G 195 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'G' and resid 327 through 331 Processing sheet with id=AE7, first strand: chain 'H' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET H 183 " --> pdb=" O LEU H 278 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET H 202 " --> pdb=" O TYR H 195 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 327 through 331 Processing sheet with id=AF1, first strand: chain 'I' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET I 183 " --> pdb=" O LEU I 278 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'I' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET I 202 " --> pdb=" O TYR I 195 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'I' and resid 327 through 331 Processing sheet with id=AF4, first strand: chain 'J' and resid 178 through 184 removed outlier: 3.595A pdb=" N MET J 183 " --> pdb=" O LEU J 278 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET J 202 " --> pdb=" O TYR J 195 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'K' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET K 183 " --> pdb=" O LEU K 278 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'K' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET K 202 " --> pdb=" O TYR K 195 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 327 through 331 Processing sheet with id=AF9, first strand: chain 'L' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET L 183 " --> pdb=" O LEU L 278 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'L' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET L 202 " --> pdb=" O TYR L 195 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'L' and resid 327 through 331 Processing sheet with id=AG3, first strand: chain 'M' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET M 183 " --> pdb=" O LEU M 278 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'M' and resid 193 through 196 removed outlier: 3.723A pdb=" N MET M 202 " --> pdb=" O TYR M 195 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'M' and resid 327 through 331 Processing sheet with id=AG6, first strand: chain 'N' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET N 183 " --> pdb=" O LEU N 278 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'N' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET N 202 " --> pdb=" O TYR N 195 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'N' and resid 327 through 331 Processing sheet with id=AG9, first strand: chain 'O' and resid 178 through 184 removed outlier: 3.594A pdb=" N MET O 183 " --> pdb=" O LEU O 278 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'O' and resid 193 through 196 removed outlier: 3.724A pdb=" N MET O 202 " --> pdb=" O TYR O 195 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'O' and resid 327 through 331 2768 hydrogen bonds defined for protein. 7401 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: 21.33 Time building geometry restraints manager: 15.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 13078 1.33 - 1.45: 5439 1.45 - 1.57: 22800 1.57 - 1.69: 23 1.69 - 1.81: 210 Bond restraints: 41550 Sorted by residual: bond pdb=" CB GLN M 216 " pdb=" CG GLN M 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.75e+00 bond pdb=" CB GLN K 216 " pdb=" CG GLN K 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.72e+00 bond pdb=" CB GLN D 216 " pdb=" CG GLN D 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.69e+00 bond pdb=" CB GLN G 216 " pdb=" CG GLN G 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.68e+00 bond pdb=" CB GLN O 216 " pdb=" CG GLN O 216 " ideal model delta sigma weight residual 1.520 1.585 -0.065 3.00e-02 1.11e+03 4.67e+00 ... (remaining 41545 not shown) Histogram of bond angle deviations from ideal: 98.49 - 105.65: 869 105.65 - 112.82: 22621 112.82 - 119.99: 14644 119.99 - 127.15: 17932 127.15 - 134.32: 319 Bond angle restraints: 56385 Sorted by residual: angle pdb=" CA GLU N 517 " pdb=" CB GLU N 517 " pdb=" CG GLU N 517 " ideal model delta sigma weight residual 114.10 129.52 -15.42 2.00e+00 2.50e-01 5.94e+01 angle pdb=" CA GLU F 517 " pdb=" CB GLU F 517 " pdb=" CG GLU F 517 " ideal model delta sigma weight residual 114.10 129.51 -15.41 2.00e+00 2.50e-01 5.94e+01 angle pdb=" CA GLU L 517 " pdb=" CB GLU L 517 " pdb=" CG GLU L 517 " ideal model delta sigma weight residual 114.10 129.51 -15.41 2.00e+00 2.50e-01 5.94e+01 angle pdb=" CA GLU H 517 " pdb=" CB GLU H 517 " pdb=" CG GLU H 517 " ideal model delta sigma weight residual 114.10 129.50 -15.40 2.00e+00 2.50e-01 5.93e+01 angle pdb=" CA GLU E 517 " pdb=" CB GLU E 517 " pdb=" CG GLU E 517 " ideal model delta sigma weight residual 114.10 129.50 -15.40 2.00e+00 2.50e-01 5.93e+01 ... (remaining 56380 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.75: 22335 14.75 - 29.49: 2077 29.49 - 44.24: 668 44.24 - 58.98: 180 58.98 - 73.72: 60 Dihedral angle restraints: 25320 sinusoidal: 9915 harmonic: 15405 Sorted by residual: dihedral pdb=" CA THR M 283 " pdb=" C THR M 283 " pdb=" N ALA M 284 " pdb=" CA ALA M 284 " ideal model delta harmonic sigma weight residual -180.00 -151.12 -28.88 0 5.00e+00 4.00e-02 3.34e+01 dihedral pdb=" CA THR L 283 " pdb=" C THR L 283 " pdb=" N ALA L 284 " pdb=" CA ALA L 284 " ideal model delta harmonic sigma weight residual -180.00 -151.12 -28.88 0 5.00e+00 4.00e-02 3.34e+01 dihedral pdb=" CA THR N 283 " pdb=" C THR N 283 " pdb=" N ALA N 284 " pdb=" CA ALA N 284 " ideal model delta harmonic sigma weight residual 180.00 -151.13 -28.87 0 5.00e+00 4.00e-02 3.33e+01 ... (remaining 25317 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.049: 3908 0.049 - 0.098: 1997 0.098 - 0.147: 578 0.147 - 0.196: 192 0.196 - 0.245: 75 Chirality restraints: 6750 Sorted by residual: chirality pdb=" CB ILE I 518 " pdb=" CA ILE I 518 " pdb=" CG1 ILE I 518 " pdb=" CG2 ILE I 518 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.25 2.00e-01 2.50e+01 1.50e+00 chirality pdb=" CB ILE E 518 " pdb=" CA ILE E 518 " pdb=" CG1 ILE E 518 " pdb=" CG2 ILE E 518 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.49e+00 chirality pdb=" CB ILE F 518 " pdb=" CA ILE F 518 " pdb=" CG1 ILE F 518 " pdb=" CG2 ILE F 518 " both_signs ideal model delta sigma weight residual False 2.64 2.40 0.24 2.00e-01 2.50e+01 1.48e+00 ... (remaining 6747 not shown) Planarity restraints: 7260 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG H 370 " 0.069 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO H 371 " -0.182 5.00e-02 4.00e+02 pdb=" CA PRO H 371 " 0.057 5.00e-02 4.00e+02 pdb=" CD PRO H 371 " 0.057 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG A 370 " -0.069 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO A 371 " 0.182 5.00e-02 4.00e+02 pdb=" CA PRO A 371 " -0.057 5.00e-02 4.00e+02 pdb=" CD PRO A 371 " -0.056 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG I 370 " 0.069 5.00e-02 4.00e+02 1.05e-01 1.77e+01 pdb=" N PRO I 371 " -0.182 5.00e-02 4.00e+02 pdb=" CA PRO I 371 " 0.057 5.00e-02 4.00e+02 pdb=" CD PRO I 371 " 0.056 5.00e-02 4.00e+02 ... (remaining 7257 not shown) Histogram of nonbonded interaction distances: 1.83 - 2.45: 150 2.45 - 3.06: 24282 3.06 - 3.67: 59459 3.67 - 4.29: 79175 4.29 - 4.90: 135995 Nonbonded interactions: 299061 Sorted by model distance: nonbonded pdb=" N GLY E 223 " pdb=" O GLN F 178 " model vdw 1.835 2.520 nonbonded pdb=" N GLY J 223 " pdb=" O GLN K 178 " model vdw 1.897 2.520 nonbonded pdb=" O THR A 188 " pdb=" NH1 ARG O 415 " model vdw 1.963 2.520 nonbonded pdb=" ND2 ASN K 506 " pdb=" OG SER M 541 " model vdw 2.000 2.520 nonbonded pdb=" O LEU K 197 " pdb=" NH1 ARG K 411 " model vdw 2.079 2.520 ... (remaining 299056 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = 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: 2.200 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.010 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 7.760 Check model and map are aligned: 0.580 Set scattering table: 0.340 Process input model: 108.440 Find NCS groups from input model: 3.130 Set up NCS constraints: 0.350 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 125.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7841 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 : 0.010 0.065 41550 Z= 0.644 Angle : 1.321 18.019 56385 Z= 0.694 Chirality : 0.067 0.245 6750 Planarity : 0.009 0.105 7260 Dihedral : 14.141 73.725 15360 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 8.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.50 % Favored : 93.50 % Rotamer: Outliers : 7.64 % Allowed : 13.95 % Favored : 78.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -4.93 (0.09), residues: 5310 helix: -5.40 (0.04), residues: 555 sheet: -2.68 (0.10), residues: 2070 loop : -3.25 (0.09), residues: 2685 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.004 TRP B 325 HIS 0.008 0.004 HIS J 303 PHE 0.025 0.003 PHE O 289 TYR 0.024 0.003 TYR G 406 ARG 0.014 0.002 ARG K 474 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1905 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 345 poor density : 1560 time to evaluate : 4.368 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: A 178 GLN cc_start: 0.7025 (mm-40) cc_final: 0.6811 (mm-40) REVERT: A 180 ILE cc_start: 0.7897 (mm) cc_final: 0.7058 (mm) REVERT: A 298 ASP cc_start: 0.8381 (p0) cc_final: 0.8130 (p0) REVERT: A 416 PHE cc_start: 0.8185 (m-80) cc_final: 0.7553 (m-80) REVERT: A 432 ASN cc_start: 0.8506 (p0) cc_final: 0.7917 (p0) REVERT: A 479 ASP cc_start: 0.8070 (t0) cc_final: 0.7745 (t0) REVERT: A 517 GLU cc_start: 0.6757 (OUTLIER) cc_final: 0.6491 (tp30) REVERT: A 536 GLN cc_start: 0.6095 (tt0) cc_final: 0.5652 (tt0) REVERT: B 252 MET cc_start: 0.5964 (ppp) cc_final: 0.5427 (ppp) REVERT: B 376 GLN cc_start: 0.8457 (mp-120) cc_final: 0.8253 (mm-40) REVERT: B 432 ASN cc_start: 0.8745 (p0) cc_final: 0.8393 (p0) REVERT: C 178 GLN cc_start: 0.8235 (mm-40) cc_final: 0.7965 (mm-40) REVERT: C 289 PHE cc_start: 0.8345 (t80) cc_final: 0.8140 (t80) REVERT: C 373 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7857 (tt) REVERT: C 376 GLN cc_start: 0.8575 (mp-120) cc_final: 0.8332 (mm-40) REVERT: C 479 ASP cc_start: 0.8537 (t0) cc_final: 0.8236 (t0) REVERT: C 555 ASP cc_start: 0.6877 (t70) cc_final: 0.6507 (m-30) REVERT: D 178 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7387 (mm-40) REVERT: D 188 THR cc_start: 0.9473 (t) cc_final: 0.9020 (p) REVERT: D 202 MET cc_start: 0.5493 (ttm) cc_final: 0.5017 (ttt) REVERT: D 274 ASP cc_start: 0.7894 (p0) cc_final: 0.7652 (p0) REVERT: D 285 GLU cc_start: 0.7714 (pp20) cc_final: 0.7292 (pp20) REVERT: D 423 GLU cc_start: 0.7426 (tt0) cc_final: 0.7007 (tt0) REVERT: D 517 GLU cc_start: 0.7587 (OUTLIER) cc_final: 0.7146 (tp30) REVERT: D 520 ASP cc_start: 0.8017 (m-30) cc_final: 0.7755 (m-30) REVERT: E 178 GLN cc_start: 0.8955 (mm-40) cc_final: 0.8552 (mm-40) REVERT: E 180 ILE cc_start: 0.9372 (mm) cc_final: 0.9150 (mt) REVERT: E 202 MET cc_start: 0.5064 (ttm) cc_final: 0.4550 (mtp) REVERT: E 376 GLN cc_start: 0.9023 (mp-120) cc_final: 0.8722 (mp10) REVERT: E 390 TYR cc_start: 0.9072 (m-80) cc_final: 0.8859 (m-10) REVERT: E 392 LYS cc_start: 0.8228 (mptt) cc_final: 0.7995 (mppt) REVERT: E 403 HIS cc_start: 0.8799 (p-80) cc_final: 0.8590 (p90) REVERT: E 456 SER cc_start: 0.8992 (t) cc_final: 0.8641 (t) REVERT: E 474 ARG cc_start: 0.8888 (ttt180) cc_final: 0.8688 (ttt-90) REVERT: E 498 ARG cc_start: 0.7338 (mmt180) cc_final: 0.6996 (tpp-160) REVERT: E 555 ASP cc_start: 0.7057 (t70) cc_final: 0.6493 (m-30) REVERT: F 178 GLN cc_start: 0.8274 (mm-40) cc_final: 0.7850 (mm-40) REVERT: F 187 ASN cc_start: 0.8979 (m-40) cc_final: 0.8763 (m110) REVERT: F 318 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8671 (pt) REVERT: F 320 ARG cc_start: 0.8353 (mtt-85) cc_final: 0.8099 (mtt90) REVERT: F 359 LEU cc_start: 0.8479 (tt) cc_final: 0.8050 (tt) REVERT: F 373 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8321 (pp) REVERT: F 469 VAL cc_start: 0.9159 (p) cc_final: 0.8918 (t) REVERT: F 512 MET cc_start: 0.8388 (mtt) cc_final: 0.7912 (mtt) REVERT: F 555 ASP cc_start: 0.7442 (t70) cc_final: 0.7103 (t0) REVERT: G 178 GLN cc_start: 0.8558 (mm-40) cc_final: 0.8234 (mm-40) REVERT: G 187 ASN cc_start: 0.8559 (m-40) cc_final: 0.8333 (m-40) REVERT: G 193 ARG cc_start: 0.8216 (mtm-85) cc_final: 0.7889 (mtm-85) REVERT: G 222 LEU cc_start: 0.7888 (OUTLIER) cc_final: 0.7547 (pt) REVERT: G 361 GLU cc_start: 0.7663 (pm20) cc_final: 0.6870 (pm20) REVERT: G 376 GLN cc_start: 0.9307 (mp-120) cc_final: 0.8842 (mp10) REVERT: G 402 GLU cc_start: 0.6872 (pm20) cc_final: 0.6489 (pm20) REVERT: G 411 ARG cc_start: 0.8549 (ptp-170) cc_final: 0.8324 (ptp90) REVERT: G 478 THR cc_start: 0.7950 (OUTLIER) cc_final: 0.7749 (m) REVERT: G 555 ASP cc_start: 0.7706 (t70) cc_final: 0.6845 (t0) REVERT: H 178 GLN cc_start: 0.7631 (mm-40) cc_final: 0.7401 (mm-40) REVERT: H 187 ASN cc_start: 0.8560 (m-40) cc_final: 0.8290 (m110) REVERT: H 318 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8752 (pt) REVERT: H 376 GLN cc_start: 0.9054 (mp-120) cc_final: 0.8650 (mm-40) REVERT: H 402 GLU cc_start: 0.7758 (pm20) cc_final: 0.7270 (pm20) REVERT: H 411 ARG cc_start: 0.8755 (ptp-170) cc_final: 0.8246 (ptp90) REVERT: H 453 THR cc_start: 0.8909 (OUTLIER) cc_final: 0.8540 (m) REVERT: H 518 ILE cc_start: 0.9270 (tt) cc_final: 0.9017 (tt) REVERT: H 537 SER cc_start: 0.8232 (p) cc_final: 0.8018 (p) REVERT: I 178 GLN cc_start: 0.7980 (mm-40) cc_final: 0.7555 (mm-40) REVERT: I 188 THR cc_start: 0.9397 (t) cc_final: 0.8780 (p) REVERT: I 195 TYR cc_start: 0.8030 (m-80) cc_final: 0.7382 (m-10) REVERT: I 287 VAL cc_start: 0.9361 (OUTLIER) cc_final: 0.9142 (p) REVERT: I 376 GLN cc_start: 0.8819 (mp-120) cc_final: 0.8469 (mm-40) REVERT: I 427 ASP cc_start: 0.8165 (OUTLIER) cc_final: 0.7785 (m-30) REVERT: I 495 SER cc_start: 0.7698 (m) cc_final: 0.7462 (p) REVERT: I 517 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.8081 (tm-30) REVERT: J 178 GLN cc_start: 0.7955 (mm-40) cc_final: 0.7681 (mm-40) REVERT: J 179 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.8242 (pttm) REVERT: J 318 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8617 (pp) REVERT: J 361 GLU cc_start: 0.7622 (pm20) cc_final: 0.7299 (pm20) REVERT: J 376 GLN cc_start: 0.8761 (mp-120) cc_final: 0.8314 (mm-40) REVERT: J 413 LEU cc_start: 0.9062 (tm) cc_final: 0.8512 (tt) REVERT: J 456 SER cc_start: 0.9089 (t) cc_final: 0.8866 (t) REVERT: J 512 MET cc_start: 0.8791 (mtt) cc_final: 0.8575 (mtm) REVERT: J 555 ASP cc_start: 0.7106 (t70) cc_final: 0.6781 (t0) REVERT: K 182 VAL cc_start: 0.9618 (t) cc_final: 0.9197 (m) REVERT: K 254 LEU cc_start: 0.7794 (OUTLIER) cc_final: 0.7541 (tp) REVERT: K 285 GLU cc_start: 0.8350 (pp20) cc_final: 0.6792 (tp30) REVERT: K 304 VAL cc_start: 0.9477 (OUTLIER) cc_final: 0.9060 (t) REVERT: K 359 LEU cc_start: 0.8650 (tt) cc_final: 0.8216 (tt) REVERT: K 366 THR cc_start: 0.9377 (p) cc_final: 0.9031 (t) REVERT: K 373 LEU cc_start: 0.8747 (OUTLIER) cc_final: 0.8241 (pt) REVERT: K 376 GLN cc_start: 0.8703 (mp-120) cc_final: 0.8448 (mm-40) REVERT: K 402 GLU cc_start: 0.7224 (pm20) cc_final: 0.6927 (pm20) REVERT: K 411 ARG cc_start: 0.8023 (ptp-170) cc_final: 0.7815 (ptp90) REVERT: K 508 VAL cc_start: 0.9758 (m) cc_final: 0.9470 (p) REVERT: L 222 LEU cc_start: 0.7459 (OUTLIER) cc_final: 0.7053 (pt) REVERT: L 373 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.8655 (pt) REVERT: L 402 GLU cc_start: 0.7879 (pm20) cc_final: 0.7676 (pm20) REVERT: L 403 HIS cc_start: 0.9336 (p-80) cc_final: 0.8969 (p-80) REVERT: L 422 ILE cc_start: 0.9355 (mm) cc_final: 0.9096 (mp) REVERT: L 514 GLU cc_start: 0.8675 (pp20) cc_final: 0.8242 (pp20) REVERT: L 518 ILE cc_start: 0.9258 (tt) cc_final: 0.8986 (tt) REVERT: L 522 LEU cc_start: 0.9049 (mp) cc_final: 0.8827 (mp) REVERT: L 536 GLN cc_start: 0.8115 (tt0) cc_final: 0.7875 (tt0) REVERT: L 543 ASP cc_start: 0.6860 (OUTLIER) cc_final: 0.6469 (p0) REVERT: L 555 ASP cc_start: 0.6924 (t70) cc_final: 0.6713 (t0) REVERT: M 178 GLN cc_start: 0.8629 (mm-40) cc_final: 0.8260 (mm-40) REVERT: M 188 THR cc_start: 0.9580 (t) cc_final: 0.9232 (p) REVERT: M 361 GLU cc_start: 0.8182 (pm20) cc_final: 0.7592 (pm20) REVERT: M 376 GLN cc_start: 0.8800 (mp-120) cc_final: 0.8326 (mp10) REVERT: M 403 HIS cc_start: 0.9060 (p-80) cc_final: 0.8835 (p-80) REVERT: M 479 ASP cc_start: 0.7374 (t0) cc_final: 0.6829 (t0) REVERT: M 518 ILE cc_start: 0.9207 (tt) cc_final: 0.8978 (tt) REVERT: M 533 ILE cc_start: 0.8747 (mm) cc_final: 0.8391 (mm) REVERT: N 187 ASN cc_start: 0.8448 (m-40) cc_final: 0.8150 (m-40) REVERT: N 266 ASN cc_start: 0.8034 (t160) cc_final: 0.7402 (t0) REVERT: N 479 ASP cc_start: 0.8021 (t0) cc_final: 0.7612 (t0) REVERT: N 514 GLU cc_start: 0.8820 (pp20) cc_final: 0.8276 (pp20) REVERT: N 555 ASP cc_start: 0.6888 (t70) cc_final: 0.5637 (t0) REVERT: O 178 GLN cc_start: 0.8310 (mm-40) cc_final: 0.7750 (mm-40) REVERT: O 185 LEU cc_start: 0.9186 (mt) cc_final: 0.8876 (mt) REVERT: O 187 ASN cc_start: 0.8842 (m-40) cc_final: 0.8560 (m110) REVERT: O 195 TYR cc_start: 0.8372 (m-80) cc_final: 0.8007 (m-80) REVERT: O 252 MET cc_start: 0.7063 (ppp) cc_final: 0.6500 (ptm) REVERT: O 361 GLU cc_start: 0.8039 (pm20) cc_final: 0.7780 (pm20) REVERT: O 475 ASP cc_start: 0.8446 (m-30) cc_final: 0.8225 (m-30) REVERT: O 478 THR cc_start: 0.8557 (OUTLIER) cc_final: 0.8285 (m) REVERT: O 479 ASP cc_start: 0.8459 (t0) cc_final: 0.8159 (t0) REVERT: O 481 VAL cc_start: 0.9263 (t) cc_final: 0.9047 (m) REVERT: O 555 ASP cc_start: 0.7246 (t70) cc_final: 0.6187 (t0) outliers start: 345 outliers final: 119 residues processed: 1684 average time/residue: 0.5068 time to fit residues: 1382.6467 Evaluate side-chains 1208 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 1068 time to evaluate : 4.773 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 179 LYS Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 543 ASP Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 254 LEU Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 305 GLU Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 458 ILE Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 517 GLU Chi-restraints excluded: chain B residue 528 GLU Chi-restraints excluded: chain B residue 543 ASP Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 254 LEU Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 305 GLU Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 517 GLU Chi-restraints excluded: chain C residue 528 GLU Chi-restraints excluded: chain D residue 254 LEU Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 305 GLU Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain E residue 192 ASP Chi-restraints excluded: chain E residue 254 LEU Chi-restraints excluded: chain E residue 305 GLU Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 447 LEU Chi-restraints excluded: chain E residue 453 THR Chi-restraints excluded: chain E residue 458 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain F residue 179 LYS Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 305 GLU Chi-restraints excluded: chain F residue 318 LEU Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 458 ILE Chi-restraints excluded: chain F residue 543 ASP Chi-restraints excluded: chain G residue 222 LEU Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 447 LEU Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 478 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 517 GLU Chi-restraints excluded: chain G residue 543 ASP Chi-restraints excluded: chain H residue 254 LEU Chi-restraints excluded: chain H residue 304 VAL Chi-restraints excluded: chain H residue 318 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 427 ASP Chi-restraints excluded: chain H residue 447 LEU Chi-restraints excluded: chain H residue 453 THR Chi-restraints excluded: chain H residue 458 ILE Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 543 ASP Chi-restraints excluded: chain I residue 254 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 291 GLU Chi-restraints excluded: chain I residue 305 GLU Chi-restraints excluded: chain I residue 427 ASP Chi-restraints excluded: chain I residue 453 THR Chi-restraints excluded: chain I residue 458 ILE Chi-restraints excluded: chain I residue 492 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain I residue 543 ASP Chi-restraints excluded: chain J residue 179 LYS Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 291 GLU Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 318 LEU Chi-restraints excluded: chain J residue 419 ASP Chi-restraints excluded: chain J residue 427 ASP Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 458 ILE Chi-restraints excluded: chain J residue 492 LEU Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 543 ASP Chi-restraints excluded: chain K residue 179 LYS Chi-restraints excluded: chain K residue 254 LEU Chi-restraints excluded: chain K residue 291 GLU Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 373 LEU Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 447 LEU Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain K residue 543 ASP Chi-restraints excluded: chain L residue 222 LEU Chi-restraints excluded: chain L residue 291 GLU Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 447 LEU Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 528 GLU Chi-restraints excluded: chain L residue 543 ASP Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 291 GLU Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 305 GLU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 427 ASP Chi-restraints excluded: chain M residue 458 ILE Chi-restraints excluded: chain N residue 254 LEU Chi-restraints excluded: chain N residue 304 VAL Chi-restraints excluded: chain N residue 305 GLU Chi-restraints excluded: chain N residue 373 LEU Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 427 ASP Chi-restraints excluded: chain N residue 447 LEU Chi-restraints excluded: chain N residue 458 ILE Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 543 ASP Chi-restraints excluded: chain O residue 373 LEU Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 447 LEU Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 478 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 543 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 443 optimal weight: 0.7980 chunk 397 optimal weight: 0.5980 chunk 220 optimal weight: 0.6980 chunk 135 optimal weight: 0.8980 chunk 268 optimal weight: 0.9990 chunk 212 optimal weight: 1.9990 chunk 411 optimal weight: 1.9990 chunk 159 optimal weight: 1.9990 chunk 250 optimal weight: 0.9980 chunk 306 optimal weight: 0.9990 chunk 476 optimal weight: 0.8980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 260 GLN A 266 ASN A 276 ASN ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN A 378 ASN A 463 HIS A 547 GLN ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 266 ASN ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 378 ASN ** B 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 536 GLN C 216 GLN ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 266 ASN ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 378 ASN ** C 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 276 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 378 ASN ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 276 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 547 GLN ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 378 ASN ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 547 GLN G 276 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 364 GLN G 378 ASN ** G 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 357 ASN H 364 GLN ** H 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 261 ASN I 276 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 378 ASN J 276 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 378 ASN ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 266 ASN K 276 ASN ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 536 GLN ** K 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 266 ASN L 276 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 357 ASN L 378 ASN ** L 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 547 GLN ** M 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 266 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 378 ASN ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 536 GLN ** M 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 266 ASN N 276 ASN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 378 ASN ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 547 GLN O 266 ASN O 276 ASN ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 340 ASN O 547 GLN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.3084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 41550 Z= 0.267 Angle : 0.788 13.053 56385 Z= 0.401 Chirality : 0.048 0.174 6750 Planarity : 0.007 0.082 7260 Dihedral : 8.437 59.422 6018 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.76 % Favored : 95.24 % Rotamer: Outliers : 6.73 % Allowed : 21.82 % Favored : 71.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -4.14 (0.10), residues: 5310 helix: -4.69 (0.07), residues: 615 sheet: -2.20 (0.09), residues: 2550 loop : -2.57 (0.12), residues: 2145 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP N 540 HIS 0.003 0.001 HIS B 303 PHE 0.028 0.002 PHE E 352 TYR 0.024 0.002 TYR F 472 ARG 0.007 0.001 ARG I 474 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1515 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 1211 time to evaluate : 4.257 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: A 216 GLN cc_start: 0.8640 (tp40) cc_final: 0.8299 (tp-100) REVERT: A 274 ASP cc_start: 0.6724 (p0) cc_final: 0.6242 (p0) REVERT: A 289 PHE cc_start: 0.6868 (t80) cc_final: 0.6512 (t80) REVERT: A 373 LEU cc_start: 0.8422 (OUTLIER) cc_final: 0.7976 (pp) REVERT: A 410 ILE cc_start: 0.8835 (OUTLIER) cc_final: 0.8558 (tt) REVERT: A 416 PHE cc_start: 0.8630 (m-80) cc_final: 0.8268 (m-80) REVERT: A 432 ASN cc_start: 0.8294 (p0) cc_final: 0.7925 (p0) REVERT: A 479 ASP cc_start: 0.8061 (t0) cc_final: 0.7740 (t0) REVERT: A 517 GLU cc_start: 0.7424 (OUTLIER) cc_final: 0.6980 (tt0) REVERT: A 536 GLN cc_start: 0.6708 (tt0) cc_final: 0.6420 (tt0) REVERT: B 252 MET cc_start: 0.6380 (ppp) cc_final: 0.5451 (ppp) REVERT: B 289 PHE cc_start: 0.8254 (t80) cc_final: 0.7753 (t80) REVERT: B 325 TRP cc_start: 0.8616 (m100) cc_final: 0.8405 (m100) REVERT: B 361 GLU cc_start: 0.8323 (pm20) cc_final: 0.7609 (pm20) REVERT: B 377 GLU cc_start: 0.8383 (pp20) cc_final: 0.8127 (pp20) REVERT: B 411 ARG cc_start: 0.8176 (OUTLIER) cc_final: 0.7662 (ttm110) REVERT: B 422 ILE cc_start: 0.9413 (mm) cc_final: 0.8876 (mt) REVERT: B 432 ASN cc_start: 0.8314 (p0) cc_final: 0.8067 (p0) REVERT: B 477 ASN cc_start: 0.8532 (m-40) cc_final: 0.8114 (t0) REVERT: B 551 ARG cc_start: 0.8017 (mmm-85) cc_final: 0.7136 (tpp-160) REVERT: C 188 THR cc_start: 0.9579 (t) cc_final: 0.9364 (m) REVERT: C 285 GLU cc_start: 0.7664 (pp20) cc_final: 0.7266 (pp20) REVERT: C 310 ILE cc_start: 0.9647 (OUTLIER) cc_final: 0.9422 (mt) REVERT: C 321 LEU cc_start: 0.8743 (tt) cc_final: 0.8460 (tp) REVERT: C 361 GLU cc_start: 0.7819 (pm20) cc_final: 0.7373 (pm20) REVERT: C 492 LEU cc_start: 0.8128 (OUTLIER) cc_final: 0.7715 (tp) REVERT: C 514 GLU cc_start: 0.8510 (pp20) cc_final: 0.8146 (pp20) REVERT: C 517 GLU cc_start: 0.8368 (OUTLIER) cc_final: 0.7652 (tm-30) REVERT: D 218 GLU cc_start: 0.6445 (tt0) cc_final: 0.5886 (tt0) REVERT: D 259 LYS cc_start: 0.6458 (ptpt) cc_final: 0.6132 (ptpt) REVERT: D 276 ASN cc_start: 0.7981 (t0) cc_final: 0.7321 (t0) REVERT: D 306 LEU cc_start: 0.8430 (tt) cc_final: 0.7066 (mp) REVERT: D 310 ILE cc_start: 0.9621 (OUTLIER) cc_final: 0.9341 (mt) REVERT: D 517 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.8149 (tm-30) REVERT: E 178 GLN cc_start: 0.8808 (mm-40) cc_final: 0.8549 (mm-40) REVERT: E 202 MET cc_start: 0.4873 (ttm) cc_final: 0.4399 (mtp) REVERT: E 276 ASN cc_start: 0.8429 (t0) cc_final: 0.8157 (t0) REVERT: E 392 LYS cc_start: 0.8196 (mptt) cc_final: 0.7930 (mppt) REVERT: E 393 LEU cc_start: 0.7060 (OUTLIER) cc_final: 0.6841 (tm) REVERT: E 402 GLU cc_start: 0.6381 (pm20) cc_final: 0.5759 (pm20) REVERT: E 410 ILE cc_start: 0.8834 (OUTLIER) cc_final: 0.8319 (pt) REVERT: E 456 SER cc_start: 0.9383 (t) cc_final: 0.9076 (t) REVERT: E 458 ILE cc_start: 0.9162 (pt) cc_final: 0.8929 (pt) REVERT: E 517 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7794 (tm-30) REVERT: E 554 LEU cc_start: 0.8339 (OUTLIER) cc_final: 0.8080 (tp) REVERT: E 555 ASP cc_start: 0.7069 (t70) cc_final: 0.6397 (m-30) REVERT: F 187 ASN cc_start: 0.8971 (m-40) cc_final: 0.8522 (m-40) REVERT: F 252 MET cc_start: 0.7055 (ppp) cc_final: 0.6824 (ppp) REVERT: F 261 ASN cc_start: 0.6322 (p0) cc_final: 0.5971 (p0) REVERT: F 373 LEU cc_start: 0.8861 (OUTLIER) cc_final: 0.8522 (pp) REVERT: F 402 GLU cc_start: 0.6642 (pm20) cc_final: 0.6278 (pm20) REVERT: F 512 MET cc_start: 0.8617 (mtt) cc_final: 0.8088 (mtp) REVERT: F 517 GLU cc_start: 0.7691 (tm-30) cc_final: 0.7353 (tm-30) REVERT: G 178 GLN cc_start: 0.8288 (mm-40) cc_final: 0.7959 (mm-40) REVERT: G 276 ASN cc_start: 0.8729 (t0) cc_final: 0.8465 (t0) REVERT: G 373 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.8206 (tt) REVERT: G 376 GLN cc_start: 0.9215 (mp-120) cc_final: 0.8942 (mm-40) REVERT: G 393 LEU cc_start: 0.7119 (OUTLIER) cc_final: 0.6468 (tm) REVERT: G 402 GLU cc_start: 0.6879 (pm20) cc_final: 0.6678 (pm20) REVERT: G 409 MET cc_start: 0.8607 (tmm) cc_final: 0.7955 (ttt) REVERT: G 410 ILE cc_start: 0.8853 (OUTLIER) cc_final: 0.8196 (pt) REVERT: G 452 ARG cc_start: 0.7319 (mtp85) cc_final: 0.6963 (ttt90) REVERT: G 517 GLU cc_start: 0.7857 (OUTLIER) cc_final: 0.7641 (tm-30) REVERT: G 555 ASP cc_start: 0.7519 (t70) cc_final: 0.6772 (t0) REVERT: H 219 GLU cc_start: 0.8199 (mp0) cc_final: 0.7685 (mp0) REVERT: H 320 ARG cc_start: 0.8662 (mtt-85) cc_final: 0.8449 (mtt90) REVERT: H 402 GLU cc_start: 0.7878 (pm20) cc_final: 0.7387 (pm20) REVERT: H 427 ASP cc_start: 0.7953 (m-30) cc_final: 0.7668 (m-30) REVERT: H 517 GLU cc_start: 0.7884 (tm-30) cc_final: 0.7620 (tm-30) REVERT: I 188 THR cc_start: 0.9346 (t) cc_final: 0.8701 (p) REVERT: I 219 GLU cc_start: 0.8014 (mp0) cc_final: 0.7806 (mp0) REVERT: I 287 VAL cc_start: 0.9095 (OUTLIER) cc_final: 0.8853 (p) REVERT: I 402 GLU cc_start: 0.6677 (pm20) cc_final: 0.6372 (pm20) REVERT: I 410 ILE cc_start: 0.9136 (OUTLIER) cc_final: 0.8454 (pt) REVERT: I 475 ASP cc_start: 0.8776 (m-30) cc_final: 0.8575 (m-30) REVERT: I 495 SER cc_start: 0.7980 (m) cc_final: 0.7471 (p) REVERT: J 359 LEU cc_start: 0.8709 (tt) cc_final: 0.8339 (tt) REVERT: J 402 GLU cc_start: 0.7759 (pm20) cc_final: 0.7513 (pm20) REVERT: K 260 GLN cc_start: 0.7191 (mt0) cc_final: 0.6804 (mt0) REVERT: K 285 GLU cc_start: 0.7941 (pp20) cc_final: 0.6843 (tp30) REVERT: K 377 GLU cc_start: 0.8478 (pm20) cc_final: 0.8241 (mp0) REVERT: K 514 GLU cc_start: 0.8703 (pp20) cc_final: 0.8457 (pp20) REVERT: K 517 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7300 (tm-30) REVERT: L 195 TYR cc_start: 0.8640 (m-80) cc_final: 0.8438 (m-80) REVERT: L 281 LYS cc_start: 0.8889 (tmmt) cc_final: 0.8685 (tmmt) REVERT: L 291 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7818 (tm-30) REVERT: L 319 GLU cc_start: 0.8075 (pt0) cc_final: 0.7775 (pt0) REVERT: L 373 LEU cc_start: 0.9195 (OUTLIER) cc_final: 0.8873 (pt) REVERT: L 410 ILE cc_start: 0.9180 (OUTLIER) cc_final: 0.8402 (pt) REVERT: L 422 ILE cc_start: 0.9530 (mm) cc_final: 0.9272 (mm) REVERT: L 514 GLU cc_start: 0.8869 (pp20) cc_final: 0.8437 (pp20) REVERT: L 544 ASP cc_start: 0.7467 (t0) cc_final: 0.7020 (t0) REVERT: M 188 THR cc_start: 0.9568 (t) cc_final: 0.9061 (p) REVERT: M 361 GLU cc_start: 0.8197 (pm20) cc_final: 0.7509 (pm20) REVERT: M 410 ILE cc_start: 0.9087 (OUTLIER) cc_final: 0.8298 (pt) REVERT: M 479 ASP cc_start: 0.7945 (t0) cc_final: 0.7507 (t0) REVERT: M 517 GLU cc_start: 0.7488 (tm-30) cc_final: 0.7284 (tm-30) REVERT: M 518 ILE cc_start: 0.9189 (tt) cc_final: 0.8952 (tt) REVERT: N 187 ASN cc_start: 0.8736 (m-40) cc_final: 0.8390 (m-40) REVERT: N 188 THR cc_start: 0.9365 (t) cc_final: 0.8680 (p) REVERT: N 276 ASN cc_start: 0.8531 (t0) cc_final: 0.8306 (t0) REVERT: N 361 GLU cc_start: 0.8267 (pm20) cc_final: 0.7869 (pm20) REVERT: N 366 THR cc_start: 0.9575 (p) cc_final: 0.9312 (m) REVERT: N 373 LEU cc_start: 0.8603 (OUTLIER) cc_final: 0.8330 (pp) REVERT: N 479 ASP cc_start: 0.8197 (t0) cc_final: 0.7989 (t0) REVERT: N 498 ARG cc_start: 0.8323 (tpp80) cc_final: 0.8112 (tpp80) REVERT: N 514 GLU cc_start: 0.8868 (pp20) cc_final: 0.8654 (pp20) REVERT: N 517 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7380 (tm-30) REVERT: N 556 ARG cc_start: 0.6199 (mmm160) cc_final: 0.5761 (mmp80) REVERT: O 323 THR cc_start: 0.9207 (OUTLIER) cc_final: 0.8857 (p) REVERT: O 361 GLU cc_start: 0.8236 (pm20) cc_final: 0.7457 (pm20) REVERT: O 373 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8742 (pt) REVERT: O 475 ASP cc_start: 0.8150 (m-30) cc_final: 0.7846 (m-30) REVERT: O 479 ASP cc_start: 0.8416 (t0) cc_final: 0.8052 (t0) outliers start: 304 outliers final: 158 residues processed: 1402 average time/residue: 0.4812 time to fit residues: 1138.5110 Evaluate side-chains 1189 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1002 time to evaluate : 4.529 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 410 ILE Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 305 GLU Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 411 ARG Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 310 ILE Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 517 GLU Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain D residue 287 VAL Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 311 VAL Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 527 SER Chi-restraints excluded: chain E residue 225 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 373 LEU Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 442 THR Chi-restraints excluded: chain E residue 453 THR Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 552 VAL Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 510 VAL Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain G residue 367 VAL Chi-restraints excluded: chain G residue 373 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 393 LEU Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 442 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 517 GLU Chi-restraints excluded: chain G residue 529 SER Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 447 LEU Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 513 ILE Chi-restraints excluded: chain H residue 547 GLN Chi-restraints excluded: chain H residue 554 LEU Chi-restraints excluded: chain I residue 287 VAL Chi-restraints excluded: chain I residue 291 GLU Chi-restraints excluded: chain I residue 305 GLU Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 453 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 492 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain J residue 291 GLU Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 291 GLU Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain L residue 291 GLU Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 291 GLU Chi-restraints excluded: chain M residue 305 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 529 SER Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 304 VAL Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 373 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 529 SER Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 373 LEU Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 507 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 264 optimal weight: 3.9990 chunk 147 optimal weight: 2.9990 chunk 396 optimal weight: 0.6980 chunk 324 optimal weight: 0.9990 chunk 131 optimal weight: 2.9990 chunk 477 optimal weight: 1.9990 chunk 515 optimal weight: 0.9990 chunk 425 optimal weight: 4.9990 chunk 473 optimal weight: 0.7980 chunk 162 optimal weight: 1.9990 chunk 383 optimal weight: 2.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 463 HIS ** B 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 378 ASN ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 482 GLN ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 216 GLN ** G 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 531 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 378 ASN ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 340 ASN I 357 ASN ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 376 GLN K 536 GLN ** K 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 GLN ** N 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 378 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8072 moved from start: 0.4098 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 41550 Z= 0.297 Angle : 0.771 10.887 56385 Z= 0.386 Chirality : 0.048 0.211 6750 Planarity : 0.006 0.071 7260 Dihedral : 7.285 59.418 5828 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 11.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer: Outliers : 8.62 % Allowed : 23.34 % Favored : 68.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -3.57 (0.10), residues: 5310 helix: -3.56 (0.14), residues: 615 sheet: -1.87 (0.09), residues: 2580 loop : -2.39 (0.12), residues: 2115 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP D 549 HIS 0.003 0.001 HIS A 463 PHE 0.021 0.002 PHE M 289 TYR 0.023 0.002 TYR F 472 ARG 0.009 0.001 ARG I 474 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1480 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 389 poor density : 1091 time to evaluate : 5.099 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: A 216 GLN cc_start: 0.8620 (tp40) cc_final: 0.8332 (tp-100) REVERT: A 276 ASN cc_start: 0.8355 (t0) cc_final: 0.7965 (t0) REVERT: A 289 PHE cc_start: 0.7775 (t80) cc_final: 0.7058 (t80) REVERT: A 292 MET cc_start: 0.7768 (mtt) cc_final: 0.7393 (mtt) REVERT: A 310 ILE cc_start: 0.9713 (OUTLIER) cc_final: 0.9383 (mt) REVERT: A 335 LEU cc_start: 0.7723 (tt) cc_final: 0.7511 (tp) REVERT: A 364 GLN cc_start: 0.7752 (tt0) cc_final: 0.7475 (tt0) REVERT: A 479 ASP cc_start: 0.8162 (t0) cc_final: 0.7738 (t0) REVERT: A 517 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7482 (tt0) REVERT: B 192 ASP cc_start: 0.7700 (m-30) cc_final: 0.7368 (m-30) REVERT: B 306 LEU cc_start: 0.9283 (tt) cc_final: 0.8755 (tt) REVERT: B 361 GLU cc_start: 0.8358 (pm20) cc_final: 0.7692 (pm20) REVERT: B 413 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.9077 (tt) REVERT: B 514 GLU cc_start: 0.8397 (pp20) cc_final: 0.8065 (pp20) REVERT: C 323 THR cc_start: 0.9231 (OUTLIER) cc_final: 0.8998 (p) REVERT: C 479 ASP cc_start: 0.7741 (t0) cc_final: 0.7476 (t0) REVERT: C 492 LEU cc_start: 0.7502 (OUTLIER) cc_final: 0.7188 (tp) REVERT: C 514 GLU cc_start: 0.8571 (pp20) cc_final: 0.8265 (pp20) REVERT: D 178 GLN cc_start: 0.8655 (mm-40) cc_final: 0.8397 (mm-40) REVERT: D 276 ASN cc_start: 0.8473 (t0) cc_final: 0.8187 (t0) REVERT: D 289 PHE cc_start: 0.7528 (t80) cc_final: 0.7318 (t80) REVERT: D 292 MET cc_start: 0.7814 (OUTLIER) cc_final: 0.7604 (tpp) REVERT: D 310 ILE cc_start: 0.9745 (OUTLIER) cc_final: 0.9492 (mt) REVERT: D 329 ILE cc_start: 0.8472 (pp) cc_final: 0.8265 (pt) REVERT: D 352 PHE cc_start: 0.7734 (p90) cc_final: 0.7463 (p90) REVERT: D 410 ILE cc_start: 0.9254 (OUTLIER) cc_final: 0.8570 (pt) REVERT: D 411 ARG cc_start: 0.8138 (ptp90) cc_final: 0.7614 (ttm170) REVERT: D 477 ASN cc_start: 0.8804 (OUTLIER) cc_final: 0.8043 (t0) REVERT: D 517 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.8124 (tm-30) REVERT: E 276 ASN cc_start: 0.8681 (t0) cc_final: 0.8392 (t0) REVERT: E 292 MET cc_start: 0.7822 (OUTLIER) cc_final: 0.7523 (tpp) REVERT: E 392 LYS cc_start: 0.8353 (mptt) cc_final: 0.8043 (mppt) REVERT: E 402 GLU cc_start: 0.7387 (pm20) cc_final: 0.7005 (pm20) REVERT: E 410 ILE cc_start: 0.9124 (OUTLIER) cc_final: 0.8599 (pt) REVERT: E 458 ILE cc_start: 0.9152 (pt) cc_final: 0.8880 (pt) REVERT: E 495 SER cc_start: 0.8170 (m) cc_final: 0.7868 (p) REVERT: E 517 GLU cc_start: 0.8027 (OUTLIER) cc_final: 0.7716 (tm-30) REVERT: E 554 LEU cc_start: 0.8355 (OUTLIER) cc_final: 0.8066 (tp) REVERT: F 261 ASN cc_start: 0.6793 (p0) cc_final: 0.6524 (p0) REVERT: F 361 GLU cc_start: 0.7627 (pm20) cc_final: 0.7201 (pm20) REVERT: F 373 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8546 (pp) REVERT: G 204 ILE cc_start: 0.9008 (mm) cc_final: 0.8642 (mt) REVERT: G 276 ASN cc_start: 0.8521 (t0) cc_final: 0.8313 (t0) REVERT: G 310 ILE cc_start: 0.9706 (OUTLIER) cc_final: 0.9434 (mt) REVERT: G 329 ILE cc_start: 0.8852 (OUTLIER) cc_final: 0.8353 (pt) REVERT: G 372 VAL cc_start: 0.9254 (m) cc_final: 0.9019 (p) REVERT: G 410 ILE cc_start: 0.8924 (OUTLIER) cc_final: 0.8292 (pt) REVERT: G 452 ARG cc_start: 0.7769 (mtp85) cc_final: 0.7296 (ttt90) REVERT: G 554 LEU cc_start: 0.8723 (OUTLIER) cc_final: 0.8502 (tp) REVERT: H 219 GLU cc_start: 0.8049 (mp0) cc_final: 0.7704 (mp0) REVERT: H 320 ARG cc_start: 0.8550 (mtt-85) cc_final: 0.8223 (ttm-80) REVERT: H 402 GLU cc_start: 0.7978 (pm20) cc_final: 0.7492 (pm20) REVERT: H 413 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8867 (tm) REVERT: H 427 ASP cc_start: 0.7955 (m-30) cc_final: 0.7599 (m-30) REVERT: I 305 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7395 (pp20) REVERT: I 311 VAL cc_start: 0.9253 (OUTLIER) cc_final: 0.9011 (p) REVERT: I 357 ASN cc_start: 0.8586 (m-40) cc_final: 0.8185 (m-40) REVERT: I 359 LEU cc_start: 0.8747 (tt) cc_final: 0.8433 (tp) REVERT: I 413 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8935 (tm) REVERT: I 479 ASP cc_start: 0.8240 (t0) cc_final: 0.7894 (t0) REVERT: I 549 TRP cc_start: 0.9151 (m100) cc_final: 0.8876 (m100) REVERT: J 219 GLU cc_start: 0.8148 (mp0) cc_final: 0.7930 (mp0) REVERT: J 285 GLU cc_start: 0.7640 (tm-30) cc_final: 0.7418 (tm-30) REVERT: J 402 GLU cc_start: 0.7330 (pm20) cc_final: 0.6780 (pm20) REVERT: J 411 ARG cc_start: 0.8237 (ptp-170) cc_final: 0.7720 (ptp90) REVERT: J 413 LEU cc_start: 0.9311 (OUTLIER) cc_final: 0.8567 (tt) REVERT: J 479 ASP cc_start: 0.8585 (t0) cc_final: 0.8346 (t0) REVERT: K 192 ASP cc_start: 0.7366 (m-30) cc_final: 0.6916 (m-30) REVERT: K 218 GLU cc_start: 0.7475 (tt0) cc_final: 0.7254 (tt0) REVERT: K 285 GLU cc_start: 0.7540 (pp20) cc_final: 0.6558 (tp30) REVERT: K 291 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6840 (tp30) REVERT: K 304 VAL cc_start: 0.9652 (OUTLIER) cc_final: 0.9389 (t) REVERT: K 377 GLU cc_start: 0.8315 (pm20) cc_final: 0.8057 (pm20) REVERT: K 514 GLU cc_start: 0.8646 (pp20) cc_final: 0.8417 (pp20) REVERT: K 517 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7712 (tm-30) REVERT: L 252 MET cc_start: 0.6293 (ppp) cc_final: 0.5687 (ppp) REVERT: L 292 MET cc_start: 0.8145 (ttp) cc_final: 0.7619 (tpp) REVERT: L 320 ARG cc_start: 0.8403 (mtt-85) cc_final: 0.8195 (ttm-80) REVERT: L 373 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8474 (pp) REVERT: L 410 ILE cc_start: 0.9078 (OUTLIER) cc_final: 0.8238 (pt) REVERT: L 422 ILE cc_start: 0.9364 (mm) cc_final: 0.9152 (mm) REVERT: L 477 ASN cc_start: 0.8814 (t0) cc_final: 0.8609 (t0) REVERT: L 514 GLU cc_start: 0.8769 (pp20) cc_final: 0.8491 (pp20) REVERT: M 188 THR cc_start: 0.9593 (t) cc_final: 0.9330 (m) REVERT: M 361 GLU cc_start: 0.8207 (pm20) cc_final: 0.7230 (pm20) REVERT: M 376 GLN cc_start: 0.8737 (mp-120) cc_final: 0.8390 (mp10) REVERT: M 413 LEU cc_start: 0.9354 (OUTLIER) cc_final: 0.9111 (tm) REVERT: M 479 ASP cc_start: 0.8313 (t0) cc_final: 0.7894 (t0) REVERT: M 483 SER cc_start: 0.8869 (p) cc_final: 0.8666 (p) REVERT: M 547 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.7680 (tt0) REVERT: N 276 ASN cc_start: 0.8608 (t0) cc_final: 0.8352 (t0) REVERT: N 361 GLU cc_start: 0.8274 (pm20) cc_final: 0.7946 (pm20) REVERT: N 373 LEU cc_start: 0.8752 (OUTLIER) cc_final: 0.8468 (pp) REVERT: N 392 LYS cc_start: 0.7955 (mptt) cc_final: 0.7684 (mmtp) REVERT: N 413 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8475 (tm) REVERT: N 467 LEU cc_start: 0.9003 (tp) cc_final: 0.8771 (tt) REVERT: N 479 ASP cc_start: 0.8251 (t0) cc_final: 0.7954 (t0) REVERT: N 556 ARG cc_start: 0.6234 (mmm160) cc_final: 0.5712 (mmp80) REVERT: O 183 MET cc_start: 0.7996 (mpp) cc_final: 0.7370 (mtm) REVERT: O 267 ILE cc_start: 0.8525 (mm) cc_final: 0.8321 (mm) REVERT: O 323 THR cc_start: 0.9127 (OUTLIER) cc_final: 0.8802 (p) REVERT: O 361 GLU cc_start: 0.8193 (pm20) cc_final: 0.7310 (pm20) REVERT: O 402 GLU cc_start: 0.7738 (pm20) cc_final: 0.7388 (pm20) REVERT: O 479 ASP cc_start: 0.8332 (t0) cc_final: 0.8128 (t0) REVERT: O 514 GLU cc_start: 0.8720 (pp20) cc_final: 0.8346 (pp20) outliers start: 389 outliers final: 255 residues processed: 1371 average time/residue: 0.4569 time to fit residues: 1085.1680 Evaluate side-chains 1274 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 985 time to evaluate : 4.533 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 192 ASP Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 328 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 424 MET Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 517 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 202 MET Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 294 VAL Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 458 ILE Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 294 VAL Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 517 GLU Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 292 MET Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 391 THR Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 SER Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 543 ASP Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 225 ILE Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 304 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 554 LEU Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 319 GLU Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 367 VAL Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 554 LEU Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 291 GLU Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 305 GLU Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 374 LEU Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 413 LEU Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 492 LEU Chi-restraints excluded: chain I residue 517 GLU Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 291 GLU Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 413 LEU Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 461 VAL Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 291 GLU Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 291 GLU Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 547 GLN Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 188 THR Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 372 VAL Chi-restraints excluded: chain N residue 373 LEU Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 502 LYS Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 513 ILE Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 519 VAL Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 LEU Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 445 ASP Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 533 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 471 optimal weight: 1.9990 chunk 359 optimal weight: 0.6980 chunk 247 optimal weight: 4.9990 chunk 52 optimal weight: 1.9990 chunk 227 optimal weight: 2.9990 chunk 320 optimal weight: 1.9990 chunk 479 optimal weight: 6.9990 chunk 507 optimal weight: 1.9990 chunk 250 optimal weight: 4.9990 chunk 454 optimal weight: 0.0980 chunk 136 optimal weight: 0.9990 overall best weight: 1.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 GLN A 463 HIS B 216 GLN ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** C 532 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 261 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 266 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 506 ASN K 536 GLN ** K 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS ** L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 GLN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 moved from start: 0.4648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 41550 Z= 0.303 Angle : 0.756 10.880 56385 Z= 0.378 Chirality : 0.048 0.240 6750 Planarity : 0.006 0.069 7260 Dihedral : 6.743 57.584 5796 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.57 % Favored : 94.43 % Rotamer: Outliers : 10.41 % Allowed : 24.10 % Favored : 65.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -3.13 (0.10), residues: 5310 helix: -2.78 (0.17), residues: 615 sheet: -1.61 (0.09), residues: 2520 loop : -2.24 (0.12), residues: 2175 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP D 549 HIS 0.004 0.001 HIS D 463 PHE 0.026 0.002 PHE E 352 TYR 0.024 0.002 TYR H 272 ARG 0.007 0.001 ARG E 474 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1511 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 1041 time to evaluate : 4.927 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: A 289 PHE cc_start: 0.7920 (t80) cc_final: 0.7386 (t80) REVERT: A 292 MET cc_start: 0.8016 (mtt) cc_final: 0.7755 (mtt) REVERT: A 310 ILE cc_start: 0.9711 (OUTLIER) cc_final: 0.9410 (mt) REVERT: A 347 LEU cc_start: 0.2552 (OUTLIER) cc_final: 0.2327 (pp) REVERT: A 479 ASP cc_start: 0.8228 (t0) cc_final: 0.7852 (t0) REVERT: B 192 ASP cc_start: 0.7595 (m-30) cc_final: 0.7297 (m-30) REVERT: B 310 ILE cc_start: 0.9580 (OUTLIER) cc_final: 0.9128 (mt) REVERT: B 318 LEU cc_start: 0.9260 (tt) cc_final: 0.8858 (tt) REVERT: B 361 GLU cc_start: 0.8313 (pm20) cc_final: 0.7786 (pm20) REVERT: B 413 LEU cc_start: 0.9403 (OUTLIER) cc_final: 0.9095 (tt) REVERT: B 477 ASN cc_start: 0.8820 (t0) cc_final: 0.8565 (t0) REVERT: B 514 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8017 (pt0) REVERT: C 323 THR cc_start: 0.9180 (OUTLIER) cc_final: 0.8846 (p) REVERT: C 492 LEU cc_start: 0.7211 (OUTLIER) cc_final: 0.6914 (tp) REVERT: C 514 GLU cc_start: 0.8561 (pp20) cc_final: 0.8242 (pp20) REVERT: D 213 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8259 (ptp90) REVERT: D 289 PHE cc_start: 0.7476 (OUTLIER) cc_final: 0.7029 (t80) REVERT: D 352 PHE cc_start: 0.8256 (p90) cc_final: 0.7827 (p90) REVERT: D 410 ILE cc_start: 0.9241 (OUTLIER) cc_final: 0.8577 (pt) REVERT: D 411 ARG cc_start: 0.8187 (ptp90) cc_final: 0.7685 (ttm170) REVERT: D 477 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8068 (t0) REVERT: E 292 MET cc_start: 0.7753 (tpp) cc_final: 0.7516 (tpp) REVERT: E 392 LYS cc_start: 0.8404 (mptt) cc_final: 0.8025 (mppt) REVERT: E 402 GLU cc_start: 0.7636 (pm20) cc_final: 0.7327 (pm20) REVERT: E 410 ILE cc_start: 0.9116 (OUTLIER) cc_final: 0.8631 (pt) REVERT: E 458 ILE cc_start: 0.9237 (pt) cc_final: 0.9027 (pt) REVERT: E 517 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7724 (tm-30) REVERT: F 211 ILE cc_start: 0.9255 (pt) cc_final: 0.8622 (mt) REVERT: F 219 GLU cc_start: 0.7573 (mp0) cc_final: 0.7246 (mp0) REVERT: F 261 ASN cc_start: 0.6910 (p0) cc_final: 0.6709 (p0) REVERT: F 373 LEU cc_start: 0.8848 (OUTLIER) cc_final: 0.8448 (pp) REVERT: G 276 ASN cc_start: 0.8360 (t0) cc_final: 0.8114 (t0) REVERT: G 304 VAL cc_start: 0.9618 (OUTLIER) cc_final: 0.9378 (t) REVERT: G 310 ILE cc_start: 0.9758 (OUTLIER) cc_final: 0.9502 (mt) REVERT: G 329 ILE cc_start: 0.8807 (OUTLIER) cc_final: 0.8322 (pt) REVERT: G 372 VAL cc_start: 0.9394 (m) cc_final: 0.9106 (p) REVERT: G 386 ASN cc_start: 0.8820 (OUTLIER) cc_final: 0.8324 (p0) REVERT: G 410 ILE cc_start: 0.8725 (OUTLIER) cc_final: 0.8332 (pt) REVERT: G 452 ARG cc_start: 0.7820 (mtp85) cc_final: 0.7444 (ttt90) REVERT: H 213 ARG cc_start: 0.8377 (ptp-170) cc_final: 0.7725 (ptm160) REVERT: H 218 GLU cc_start: 0.7595 (tt0) cc_final: 0.7191 (tt0) REVERT: H 219 GLU cc_start: 0.8080 (mp0) cc_final: 0.7764 (mp0) REVERT: H 386 ASN cc_start: 0.9092 (OUTLIER) cc_final: 0.8888 (p0) REVERT: H 402 GLU cc_start: 0.8113 (pm20) cc_final: 0.7578 (pm20) REVERT: H 413 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8922 (tm) REVERT: H 517 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7339 (tm-30) REVERT: I 357 ASN cc_start: 0.8671 (m-40) cc_final: 0.8286 (m-40) REVERT: I 549 TRP cc_start: 0.9180 (m100) cc_final: 0.8936 (m100) REVERT: J 285 GLU cc_start: 0.7531 (tm-30) cc_final: 0.7303 (tm-30) REVERT: J 289 PHE cc_start: 0.8309 (t80) cc_final: 0.8093 (t80) REVERT: J 402 GLU cc_start: 0.7996 (pm20) cc_final: 0.7300 (pm20) REVERT: J 411 ARG cc_start: 0.8157 (ptp-170) cc_final: 0.7702 (ptp90) REVERT: J 463 HIS cc_start: 0.8628 (OUTLIER) cc_final: 0.7607 (t-90) REVERT: J 554 LEU cc_start: 0.8191 (OUTLIER) cc_final: 0.7856 (tt) REVERT: K 192 ASP cc_start: 0.7241 (m-30) cc_final: 0.6799 (m-30) REVERT: K 285 GLU cc_start: 0.7589 (pp20) cc_final: 0.6602 (tp30) REVERT: K 304 VAL cc_start: 0.9676 (OUTLIER) cc_final: 0.9334 (t) REVERT: K 361 GLU cc_start: 0.8424 (pm20) cc_final: 0.8116 (pm20) REVERT: K 377 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.8117 (pm20) REVERT: K 386 ASN cc_start: 0.8835 (OUTLIER) cc_final: 0.8586 (p0) REVERT: K 514 GLU cc_start: 0.8600 (pp20) cc_final: 0.8297 (pt0) REVERT: K 517 GLU cc_start: 0.8125 (OUTLIER) cc_final: 0.7734 (tm-30) REVERT: L 218 GLU cc_start: 0.6570 (tt0) cc_final: 0.6283 (tt0) REVERT: L 252 MET cc_start: 0.6677 (ppp) cc_final: 0.6114 (ppp) REVERT: L 275 THR cc_start: 0.8606 (OUTLIER) cc_final: 0.8370 (m) REVERT: L 292 MET cc_start: 0.8143 (ttp) cc_final: 0.7922 (ttm) REVERT: L 361 GLU cc_start: 0.7751 (pm20) cc_final: 0.6892 (pm20) REVERT: L 373 LEU cc_start: 0.8831 (OUTLIER) cc_final: 0.8394 (pp) REVERT: L 386 ASN cc_start: 0.9432 (OUTLIER) cc_final: 0.9168 (p0) REVERT: L 410 ILE cc_start: 0.9223 (OUTLIER) cc_final: 0.8502 (pt) REVERT: L 477 ASN cc_start: 0.8924 (t0) cc_final: 0.8711 (t0) REVERT: L 514 GLU cc_start: 0.8836 (pp20) cc_final: 0.8556 (pp20) REVERT: M 281 LYS cc_start: 0.8826 (ttpt) cc_final: 0.8512 (ttpt) REVERT: M 361 GLU cc_start: 0.8208 (pm20) cc_final: 0.7181 (pm20) REVERT: M 376 GLN cc_start: 0.8855 (mp-120) cc_final: 0.8485 (mp10) REVERT: M 386 ASN cc_start: 0.9116 (OUTLIER) cc_final: 0.8844 (p0) REVERT: M 410 ILE cc_start: 0.9069 (OUTLIER) cc_final: 0.8309 (pt) REVERT: M 413 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9080 (tm) REVERT: M 479 ASP cc_start: 0.8407 (t0) cc_final: 0.7828 (t0) REVERT: N 188 THR cc_start: 0.9644 (OUTLIER) cc_final: 0.9153 (p) REVERT: N 276 ASN cc_start: 0.8626 (t0) cc_final: 0.8327 (t0) REVERT: N 361 GLU cc_start: 0.8243 (pm20) cc_final: 0.7970 (pm20) REVERT: N 386 ASN cc_start: 0.8079 (OUTLIER) cc_final: 0.7761 (p0) REVERT: N 392 LYS cc_start: 0.7910 (mptt) cc_final: 0.7621 (mmtp) REVERT: N 413 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8453 (tm) REVERT: N 479 ASP cc_start: 0.8263 (t0) cc_final: 0.7965 (t0) REVERT: O 252 MET cc_start: 0.6648 (ppp) cc_final: 0.6368 (ppp) REVERT: O 323 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8745 (p) REVERT: O 402 GLU cc_start: 0.7707 (pm20) cc_final: 0.7359 (pm20) REVERT: O 514 GLU cc_start: 0.8691 (pp20) cc_final: 0.8355 (pp20) outliers start: 470 outliers final: 320 residues processed: 1380 average time/residue: 0.4683 time to fit residues: 1105.7200 Evaluate side-chains 1329 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 971 time to evaluate : 5.257 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 304 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 347 LEU Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 424 MET Chi-restraints excluded: chain A residue 426 LEU Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 508 VAL Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 294 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 379 VAL Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 402 GLU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 458 ILE Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 507 VAL Chi-restraints excluded: chain B residue 514 GLU Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 294 VAL Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 517 GLU Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 289 PHE Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 SER Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 543 ASP Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 192 ASP Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 377 GLU Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 373 LEU Chi-restraints excluded: chain F residue 375 THR Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 458 ILE Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 531 ASN Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 305 GLU Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 319 GLU Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 347 LEU Chi-restraints excluded: chain G residue 367 VAL Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 386 ASN Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 467 LEU Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain H residue 188 THR Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 252 MET Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain H residue 386 ASN Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 537 SER Chi-restraints excluded: chain H residue 547 GLN Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 219 GLU Chi-restraints excluded: chain I residue 291 GLU Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 419 ASP Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 458 ILE Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 291 GLU Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 359 LEU Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 461 VAL Chi-restraints excluded: chain J residue 463 HIS Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain J residue 554 LEU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 294 VAL Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 319 GLU Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 377 GLU Chi-restraints excluded: chain K residue 386 ASN Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 517 GLU Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 275 THR Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 347 LEU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 531 ASN Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 347 LEU Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 374 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 188 THR Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 386 ASN Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 424 MET Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain O residue 270 VAL Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 LEU Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 445 ASP Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 533 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 422 optimal weight: 0.9980 chunk 288 optimal weight: 0.9990 chunk 7 optimal weight: 1.9990 chunk 377 optimal weight: 1.9990 chunk 209 optimal weight: 1.9990 chunk 433 optimal weight: 0.0970 chunk 350 optimal weight: 0.3980 chunk 0 optimal weight: 1.9990 chunk 259 optimal weight: 2.9990 chunk 455 optimal weight: 3.9990 chunk 128 optimal weight: 4.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 421 GLN A 463 HIS ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** C 532 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 376 GLN ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 463 HIS ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 506 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 GLN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 288 HIS ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.4998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 41550 Z= 0.253 Angle : 0.732 10.643 56385 Z= 0.363 Chirality : 0.047 0.218 6750 Planarity : 0.005 0.064 7260 Dihedral : 6.167 59.321 5774 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 11.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 10.52 % Allowed : 24.36 % Favored : 65.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.81 (0.11), residues: 5310 helix: -2.29 (0.19), residues: 630 sheet: -1.37 (0.10), residues: 2490 loop : -2.16 (0.12), residues: 2190 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 549 HIS 0.018 0.001 HIS J 463 PHE 0.023 0.002 PHE G 289 TYR 0.021 0.002 TYR O 406 ARG 0.009 0.001 ARG F 411 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1494 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 475 poor density : 1019 time to evaluate : 4.715 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: A 289 PHE cc_start: 0.8045 (t80) cc_final: 0.7319 (t80) REVERT: A 310 ILE cc_start: 0.9651 (OUTLIER) cc_final: 0.9368 (mt) REVERT: A 479 ASP cc_start: 0.8263 (t0) cc_final: 0.7786 (t0) REVERT: B 192 ASP cc_start: 0.7597 (m-30) cc_final: 0.7278 (m-30) REVERT: B 281 LYS cc_start: 0.8722 (tmmt) cc_final: 0.8447 (ptmm) REVERT: B 310 ILE cc_start: 0.9568 (OUTLIER) cc_final: 0.9152 (mt) REVERT: B 318 LEU cc_start: 0.9259 (tt) cc_final: 0.9044 (tt) REVERT: B 361 GLU cc_start: 0.8181 (pm20) cc_final: 0.7689 (pm20) REVERT: B 386 ASN cc_start: 0.8909 (OUTLIER) cc_final: 0.8581 (p0) REVERT: B 413 LEU cc_start: 0.9375 (OUTLIER) cc_final: 0.9023 (tt) REVERT: B 456 SER cc_start: 0.8610 (OUTLIER) cc_final: 0.8251 (p) REVERT: B 477 ASN cc_start: 0.8848 (t0) cc_final: 0.8635 (t0) REVERT: B 514 GLU cc_start: 0.8274 (pp20) cc_final: 0.7965 (pt0) REVERT: C 285 GLU cc_start: 0.7012 (pp20) cc_final: 0.6711 (pp20) REVERT: C 323 THR cc_start: 0.9200 (OUTLIER) cc_final: 0.8865 (p) REVERT: C 514 GLU cc_start: 0.8408 (pp20) cc_final: 0.8122 (pp20) REVERT: C 549 TRP cc_start: 0.8797 (m100) cc_final: 0.8263 (m100) REVERT: D 213 ARG cc_start: 0.8690 (OUTLIER) cc_final: 0.8259 (ptp90) REVERT: D 310 ILE cc_start: 0.9819 (OUTLIER) cc_final: 0.9548 (mt) REVERT: D 410 ILE cc_start: 0.9277 (OUTLIER) cc_final: 0.8681 (pt) REVERT: D 411 ARG cc_start: 0.8207 (ptp90) cc_final: 0.7909 (ttm110) REVERT: D 477 ASN cc_start: 0.8734 (OUTLIER) cc_final: 0.8144 (t0) REVERT: E 292 MET cc_start: 0.7726 (tpp) cc_final: 0.7519 (tpp) REVERT: E 376 GLN cc_start: 0.8878 (mp10) cc_final: 0.8543 (mp10) REVERT: E 386 ASN cc_start: 0.8281 (p0) cc_final: 0.7915 (p0) REVERT: E 392 LYS cc_start: 0.8369 (mptt) cc_final: 0.7971 (mppt) REVERT: E 402 GLU cc_start: 0.7692 (pm20) cc_final: 0.7011 (pm20) REVERT: E 410 ILE cc_start: 0.9112 (OUTLIER) cc_final: 0.8582 (pt) REVERT: E 411 ARG cc_start: 0.8351 (OUTLIER) cc_final: 0.8013 (ttp-110) REVERT: F 219 GLU cc_start: 0.7278 (mp0) cc_final: 0.7037 (mp0) REVERT: F 266 ASN cc_start: 0.8238 (t0) cc_final: 0.7931 (t0) REVERT: F 514 GLU cc_start: 0.8752 (pp20) cc_final: 0.8472 (pp20) REVERT: G 304 VAL cc_start: 0.9617 (OUTLIER) cc_final: 0.9348 (t) REVERT: G 310 ILE cc_start: 0.9750 (OUTLIER) cc_final: 0.9451 (mt) REVERT: G 410 ILE cc_start: 0.8739 (OUTLIER) cc_final: 0.8378 (pt) REVERT: G 452 ARG cc_start: 0.7751 (mtp85) cc_final: 0.7424 (ttm-80) REVERT: H 290 ILE cc_start: 0.8967 (OUTLIER) cc_final: 0.8724 (pt) REVERT: H 402 GLU cc_start: 0.7987 (pm20) cc_final: 0.7462 (pm20) REVERT: H 413 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8926 (tm) REVERT: H 517 GLU cc_start: 0.7725 (tm-30) cc_final: 0.7284 (tm-30) REVERT: I 290 ILE cc_start: 0.8531 (OUTLIER) cc_final: 0.8272 (pp) REVERT: I 376 GLN cc_start: 0.8618 (OUTLIER) cc_final: 0.8366 (mp10) REVERT: I 452 ARG cc_start: 0.6241 (tpt170) cc_final: 0.5776 (tpt170) REVERT: J 285 GLU cc_start: 0.7406 (tm-30) cc_final: 0.7035 (tm-30) REVERT: J 411 ARG cc_start: 0.8098 (ptp-170) cc_final: 0.7654 (ptp90) REVERT: K 192 ASP cc_start: 0.7167 (m-30) cc_final: 0.6776 (m-30) REVERT: K 272 TYR cc_start: 0.8311 (t80) cc_final: 0.8099 (t80) REVERT: K 304 VAL cc_start: 0.9668 (OUTLIER) cc_final: 0.9320 (t) REVERT: K 361 GLU cc_start: 0.8429 (pm20) cc_final: 0.8082 (pm20) REVERT: K 386 ASN cc_start: 0.8710 (OUTLIER) cc_final: 0.8452 (p0) REVERT: K 479 ASP cc_start: 0.8245 (t70) cc_final: 0.7907 (t0) REVERT: K 514 GLU cc_start: 0.8498 (pp20) cc_final: 0.8245 (pt0) REVERT: L 361 GLU cc_start: 0.7774 (pm20) cc_final: 0.6851 (pm20) REVERT: L 373 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.8158 (pp) REVERT: L 386 ASN cc_start: 0.9373 (OUTLIER) cc_final: 0.9155 (p0) REVERT: L 410 ILE cc_start: 0.9206 (OUTLIER) cc_final: 0.8552 (pt) REVERT: L 422 ILE cc_start: 0.9286 (mm) cc_final: 0.9074 (mm) REVERT: L 514 GLU cc_start: 0.8837 (pp20) cc_final: 0.8548 (pp20) REVERT: M 178 GLN cc_start: 0.8386 (mm-40) cc_final: 0.8064 (mm-40) REVERT: M 212 GLU cc_start: 0.8720 (tp30) cc_final: 0.8485 (tp30) REVERT: M 318 LEU cc_start: 0.9086 (tt) cc_final: 0.8741 (tt) REVERT: M 361 GLU cc_start: 0.8093 (pm20) cc_final: 0.6994 (pm20) REVERT: M 376 GLN cc_start: 0.8858 (OUTLIER) cc_final: 0.8447 (mp10) REVERT: M 386 ASN cc_start: 0.8972 (OUTLIER) cc_final: 0.8680 (p0) REVERT: M 410 ILE cc_start: 0.9011 (OUTLIER) cc_final: 0.8311 (pt) REVERT: M 479 ASP cc_start: 0.8017 (t0) cc_final: 0.7489 (t0) REVERT: N 188 THR cc_start: 0.9625 (OUTLIER) cc_final: 0.9108 (p) REVERT: N 261 ASN cc_start: 0.7673 (p0) cc_final: 0.7371 (p0) REVERT: N 276 ASN cc_start: 0.8602 (t0) cc_final: 0.8300 (t0) REVERT: N 361 GLU cc_start: 0.8190 (pm20) cc_final: 0.7904 (pm20) REVERT: N 392 LYS cc_start: 0.7806 (mptt) cc_final: 0.7517 (mmtp) REVERT: N 413 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8525 (tm) REVERT: N 467 LEU cc_start: 0.8932 (tp) cc_final: 0.8711 (tt) REVERT: N 479 ASP cc_start: 0.8268 (t0) cc_final: 0.7941 (t0) REVERT: N 510 VAL cc_start: 0.9313 (OUTLIER) cc_final: 0.8901 (m) REVERT: N 556 ARG cc_start: 0.6122 (mmm160) cc_final: 0.5622 (mmp80) REVERT: O 323 THR cc_start: 0.9058 (OUTLIER) cc_final: 0.8742 (p) REVERT: O 353 ILE cc_start: 0.8947 (pp) cc_final: 0.8544 (pt) REVERT: O 402 GLU cc_start: 0.7685 (pm20) cc_final: 0.7157 (pm20) REVERT: O 522 LEU cc_start: 0.8941 (mp) cc_final: 0.8676 (mt) outliers start: 475 outliers final: 320 residues processed: 1356 average time/residue: 0.4364 time to fit residues: 1023.8766 Evaluate side-chains 1303 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 952 time to evaluate : 4.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 421 GLN Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain A residue 554 LEU Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 356 VAL Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 374 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 386 ASN Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 458 ILE Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 294 VAL Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 492 LEU Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 211 ILE Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 374 LEU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 429 GLU Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 SER Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 554 LEU Chi-restraints excluded: chain E residue 192 ASP Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 294 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 411 ARG Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 319 GLU Chi-restraints excluded: chain G residue 367 VAL Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 510 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 323 THR Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 356 VAL Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 374 LEU Chi-restraints excluded: chain H residue 375 THR Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 447 LEU Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 537 SER Chi-restraints excluded: chain H residue 547 GLN Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 419 ASP Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 461 VAL Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 386 ASN Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 304 VAL Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain M residue 547 GLN Chi-restraints excluded: chain M residue 554 LEU Chi-restraints excluded: chain N residue 188 THR Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 357 ASN Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 510 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 391 THR Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 445 ASP Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 170 optimal weight: 3.9990 chunk 456 optimal weight: 3.9990 chunk 100 optimal weight: 1.9990 chunk 297 optimal weight: 0.6980 chunk 125 optimal weight: 0.0060 chunk 507 optimal weight: 0.6980 chunk 421 optimal weight: 3.9990 chunk 235 optimal weight: 0.9980 chunk 42 optimal weight: 2.9990 chunk 168 optimal weight: 1.9990 chunk 266 optimal weight: 0.8980 overall best weight: 0.6596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN A 421 GLN A 463 HIS A 482 GLN ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 266 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 340 ASN I 463 HIS ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 288 HIS K 376 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 547 GLN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8062 moved from start: 0.5207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.097 41550 Z= 0.222 Angle : 0.728 14.616 56385 Z= 0.356 Chirality : 0.046 0.218 6750 Planarity : 0.005 0.062 7260 Dihedral : 5.760 58.535 5760 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 11.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Rotamer: Outliers : 9.99 % Allowed : 25.67 % Favored : 64.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.56 (0.11), residues: 5310 helix: -1.81 (0.20), residues: 630 sheet: -1.19 (0.10), residues: 2550 loop : -2.14 (0.13), residues: 2130 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP A 549 HIS 0.006 0.001 HIS A 303 PHE 0.023 0.002 PHE E 352 TYR 0.018 0.001 TYR K 272 ARG 0.007 0.000 ARG F 411 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1478 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 451 poor density : 1027 time to evaluate : 4.589 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: A 188 THR cc_start: 0.9702 (t) cc_final: 0.9446 (m) REVERT: A 289 PHE cc_start: 0.7926 (t80) cc_final: 0.7343 (t80) REVERT: A 292 MET cc_start: 0.7962 (mtt) cc_final: 0.7604 (mtt) REVERT: A 310 ILE cc_start: 0.9620 (OUTLIER) cc_final: 0.9345 (mt) REVERT: A 479 ASP cc_start: 0.8318 (t0) cc_final: 0.7749 (t0) REVERT: A 549 TRP cc_start: 0.8357 (m-10) cc_final: 0.8044 (m-10) REVERT: B 192 ASP cc_start: 0.7565 (m-30) cc_final: 0.7272 (m-30) REVERT: B 310 ILE cc_start: 0.9565 (OUTLIER) cc_final: 0.9143 (mt) REVERT: B 318 LEU cc_start: 0.9228 (tt) cc_final: 0.9018 (tt) REVERT: B 361 GLU cc_start: 0.8068 (pm20) cc_final: 0.7581 (pm20) REVERT: B 386 ASN cc_start: 0.8865 (OUTLIER) cc_final: 0.8407 (p0) REVERT: B 413 LEU cc_start: 0.9343 (OUTLIER) cc_final: 0.9037 (tt) REVERT: B 514 GLU cc_start: 0.8225 (OUTLIER) cc_final: 0.7990 (pt0) REVERT: C 323 THR cc_start: 0.9184 (OUTLIER) cc_final: 0.8855 (p) REVERT: C 376 GLN cc_start: 0.8760 (OUTLIER) cc_final: 0.8381 (mp10) REVERT: C 514 GLU cc_start: 0.8365 (pp20) cc_final: 0.8127 (pp20) REVERT: C 549 TRP cc_start: 0.8784 (m100) cc_final: 0.8323 (m100) REVERT: D 213 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.8210 (ptp90) REVERT: D 310 ILE cc_start: 0.9793 (OUTLIER) cc_final: 0.9590 (mt) REVERT: D 386 ASN cc_start: 0.7929 (OUTLIER) cc_final: 0.7485 (p0) REVERT: D 410 ILE cc_start: 0.9239 (OUTLIER) cc_final: 0.8670 (pt) REVERT: D 477 ASN cc_start: 0.8671 (OUTLIER) cc_final: 0.8219 (t0) REVERT: E 272 TYR cc_start: 0.8557 (t80) cc_final: 0.8142 (t80) REVERT: E 292 MET cc_start: 0.7756 (OUTLIER) cc_final: 0.7475 (tpp) REVERT: E 376 GLN cc_start: 0.8853 (mp10) cc_final: 0.8432 (mp10) REVERT: E 386 ASN cc_start: 0.8109 (p0) cc_final: 0.7716 (p0) REVERT: E 392 LYS cc_start: 0.8325 (mptt) cc_final: 0.7966 (mppt) REVERT: E 402 GLU cc_start: 0.7271 (pm20) cc_final: 0.6554 (pm20) REVERT: E 410 ILE cc_start: 0.9057 (OUTLIER) cc_final: 0.8579 (pt) REVERT: E 411 ARG cc_start: 0.8327 (OUTLIER) cc_final: 0.7999 (ttp-110) REVERT: E 520 ASP cc_start: 0.8321 (OUTLIER) cc_final: 0.8091 (m-30) REVERT: F 219 GLU cc_start: 0.7214 (mp0) cc_final: 0.6979 (mp0) REVERT: F 514 GLU cc_start: 0.8736 (pp20) cc_final: 0.8441 (pp20) REVERT: G 310 ILE cc_start: 0.9735 (OUTLIER) cc_final: 0.9457 (mt) REVERT: G 386 ASN cc_start: 0.8637 (OUTLIER) cc_final: 0.8340 (p0) REVERT: G 410 ILE cc_start: 0.8753 (OUTLIER) cc_final: 0.8337 (pt) REVERT: G 452 ARG cc_start: 0.7798 (mtp85) cc_final: 0.7494 (ttm-80) REVERT: H 290 ILE cc_start: 0.8914 (OUTLIER) cc_final: 0.8604 (pt) REVERT: H 352 PHE cc_start: 0.8229 (p90) cc_final: 0.7806 (p90) REVERT: H 402 GLU cc_start: 0.7975 (pm20) cc_final: 0.7420 (pm20) REVERT: H 413 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8864 (tm) REVERT: H 492 LEU cc_start: 0.7954 (OUTLIER) cc_final: 0.7698 (tp) REVERT: H 514 GLU cc_start: 0.8898 (pp20) cc_final: 0.8466 (pt0) REVERT: H 517 GLU cc_start: 0.7661 (tm-30) cc_final: 0.7188 (tm-30) REVERT: I 290 ILE cc_start: 0.8484 (OUTLIER) cc_final: 0.8261 (pp) REVERT: I 376 GLN cc_start: 0.8554 (OUTLIER) cc_final: 0.8223 (mm-40) REVERT: I 410 ILE cc_start: 0.9036 (OUTLIER) cc_final: 0.8434 (pt) REVERT: I 522 LEU cc_start: 0.8723 (mt) cc_final: 0.8320 (mp) REVERT: K 192 ASP cc_start: 0.7095 (m-30) cc_final: 0.6709 (m-30) REVERT: K 304 VAL cc_start: 0.9668 (OUTLIER) cc_final: 0.9400 (m) REVERT: K 361 GLU cc_start: 0.8432 (pm20) cc_final: 0.8171 (pm20) REVERT: K 386 ASN cc_start: 0.8433 (OUTLIER) cc_final: 0.8207 (p0) REVERT: K 479 ASP cc_start: 0.8247 (t70) cc_final: 0.7930 (t0) REVERT: K 514 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.8202 (pt0) REVERT: L 218 GLU cc_start: 0.7259 (tt0) cc_final: 0.6611 (tt0) REVERT: L 321 LEU cc_start: 0.8309 (tt) cc_final: 0.8056 (tp) REVERT: L 361 GLU cc_start: 0.7788 (pm20) cc_final: 0.6324 (pm20) REVERT: L 373 LEU cc_start: 0.8354 (OUTLIER) cc_final: 0.7969 (pp) REVERT: L 386 ASN cc_start: 0.9239 (OUTLIER) cc_final: 0.8800 (p0) REVERT: L 410 ILE cc_start: 0.9179 (OUTLIER) cc_final: 0.8564 (pt) REVERT: L 422 ILE cc_start: 0.9386 (mm) cc_final: 0.9132 (mm) REVERT: L 514 GLU cc_start: 0.8811 (pp20) cc_final: 0.8557 (pp20) REVERT: M 188 THR cc_start: 0.9557 (t) cc_final: 0.9323 (m) REVERT: M 212 GLU cc_start: 0.8684 (tp30) cc_final: 0.8428 (tp30) REVERT: M 281 LYS cc_start: 0.8989 (ttpp) cc_final: 0.8783 (ttpt) REVERT: M 306 LEU cc_start: 0.9445 (tt) cc_final: 0.8978 (mt) REVERT: M 361 GLU cc_start: 0.8009 (pm20) cc_final: 0.6765 (pm20) REVERT: M 376 GLN cc_start: 0.8786 (OUTLIER) cc_final: 0.8420 (mp10) REVERT: M 386 ASN cc_start: 0.8956 (OUTLIER) cc_final: 0.8658 (p0) REVERT: M 410 ILE cc_start: 0.9011 (OUTLIER) cc_final: 0.8255 (pt) REVERT: M 479 ASP cc_start: 0.8051 (t0) cc_final: 0.7540 (t0) REVERT: N 276 ASN cc_start: 0.8586 (t0) cc_final: 0.8296 (t0) REVERT: N 361 GLU cc_start: 0.8149 (pm20) cc_final: 0.7838 (pm20) REVERT: N 392 LYS cc_start: 0.7792 (mptt) cc_final: 0.7516 (mmtp) REVERT: N 413 LEU cc_start: 0.9223 (OUTLIER) cc_final: 0.8755 (tm) REVERT: N 415 ARG cc_start: 0.7526 (OUTLIER) cc_final: 0.6776 (ptt90) REVERT: N 479 ASP cc_start: 0.8260 (t0) cc_final: 0.7967 (t0) REVERT: N 556 ARG cc_start: 0.6165 (mmm160) cc_final: 0.5582 (mmp80) REVERT: O 323 THR cc_start: 0.9243 (OUTLIER) cc_final: 0.8917 (p) REVERT: O 353 ILE cc_start: 0.8926 (pp) cc_final: 0.8544 (pt) REVERT: O 402 GLU cc_start: 0.7700 (pm20) cc_final: 0.7178 (pm20) REVERT: O 522 LEU cc_start: 0.9001 (mp) cc_final: 0.8767 (mt) outliers start: 451 outliers final: 319 residues processed: 1354 average time/residue: 0.4868 time to fit residues: 1143.4894 Evaluate side-chains 1315 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 959 time to evaluate : 4.547 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 421 GLN Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 505 SER Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 294 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 374 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 386 ASN Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 413 LEU Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 422 ILE Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 514 GLU Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 275 THR Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 306 LEU Chi-restraints excluded: chain D residue 310 ILE Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 386 ASN Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 192 ASP Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 374 LEU Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 411 ARG Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 461 VAL Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 517 GLU Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 520 ASP Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 304 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 319 GLU Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 386 ASN Chi-restraints excluded: chain G residue 388 THR Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 323 THR Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 374 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 492 LEU Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 537 SER Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 252 MET Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 410 ILE Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 419 ASP Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 486 PHE Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 304 VAL Chi-restraints excluded: chain J residue 305 GLU Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 386 ASN Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 419 ASP Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 514 GLU Chi-restraints excluded: chain L residue 211 ILE Chi-restraints excluded: chain L residue 219 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 360 GLU Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 424 MET Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain N residue 287 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 357 ASN Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 415 ARG Chi-restraints excluded: chain N residue 419 ASP Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 444 VAL Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 533 ILE Chi-restraints excluded: chain N residue 548 LYS Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 413 LEU Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 445 ASP Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 533 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 489 optimal weight: 3.9990 chunk 57 optimal weight: 0.9990 chunk 289 optimal weight: 1.9990 chunk 370 optimal weight: 2.9990 chunk 287 optimal weight: 2.9990 chunk 427 optimal weight: 0.8980 chunk 283 optimal weight: 0.8980 chunk 506 optimal weight: 1.9990 chunk 316 optimal weight: 3.9990 chunk 308 optimal weight: 0.0170 chunk 233 optimal weight: 0.2980 overall best weight: 0.6220 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 463 HIS ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 506 ASN ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** D 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 506 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 506 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8053 moved from start: 0.5380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.100 41550 Z= 0.222 Angle : 0.727 12.967 56385 Z= 0.354 Chirality : 0.046 0.211 6750 Planarity : 0.005 0.062 7260 Dihedral : 5.613 54.612 5759 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer: Outliers : 9.48 % Allowed : 26.31 % Favored : 64.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.34 (0.11), residues: 5310 helix: -1.65 (0.20), residues: 660 sheet: -1.04 (0.10), residues: 2520 loop : -1.99 (0.13), residues: 2130 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 549 HIS 0.007 0.001 HIS F 463 PHE 0.020 0.002 PHE E 352 TYR 0.019 0.001 TYR H 272 ARG 0.007 0.000 ARG F 411 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1437 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 428 poor density : 1009 time to evaluate : 4.649 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: A 188 THR cc_start: 0.9684 (t) cc_final: 0.9457 (m) REVERT: A 274 ASP cc_start: 0.7155 (p0) cc_final: 0.6899 (p0) REVERT: A 289 PHE cc_start: 0.7910 (t80) cc_final: 0.7284 (t80) REVERT: A 292 MET cc_start: 0.7945 (mtt) cc_final: 0.7614 (mtt) REVERT: A 310 ILE cc_start: 0.9586 (OUTLIER) cc_final: 0.9355 (mt) REVERT: A 479 ASP cc_start: 0.8297 (t0) cc_final: 0.7771 (t0) REVERT: A 486 PHE cc_start: 0.7355 (OUTLIER) cc_final: 0.6878 (m-10) REVERT: B 192 ASP cc_start: 0.7665 (m-30) cc_final: 0.7270 (m-30) REVERT: B 309 TRP cc_start: 0.8608 (m100) cc_final: 0.8248 (m100) REVERT: B 310 ILE cc_start: 0.9521 (OUTLIER) cc_final: 0.9129 (mt) REVERT: B 318 LEU cc_start: 0.9219 (tt) cc_final: 0.9006 (tt) REVERT: B 361 GLU cc_start: 0.8010 (pm20) cc_final: 0.7538 (pm20) REVERT: B 386 ASN cc_start: 0.8800 (OUTLIER) cc_final: 0.8454 (p0) REVERT: B 422 ILE cc_start: 0.9246 (OUTLIER) cc_final: 0.9014 (mt) REVERT: B 456 SER cc_start: 0.8589 (OUTLIER) cc_final: 0.8276 (p) REVERT: B 514 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7967 (pt0) REVERT: C 323 THR cc_start: 0.9166 (OUTLIER) cc_final: 0.8846 (p) REVERT: C 549 TRP cc_start: 0.8843 (m100) cc_final: 0.8382 (m100) REVERT: D 213 ARG cc_start: 0.8770 (OUTLIER) cc_final: 0.8271 (ptp90) REVERT: D 218 GLU cc_start: 0.7444 (tt0) cc_final: 0.7117 (tt0) REVERT: D 386 ASN cc_start: 0.7899 (OUTLIER) cc_final: 0.7440 (p0) REVERT: D 410 ILE cc_start: 0.9231 (OUTLIER) cc_final: 0.8665 (pt) REVERT: D 477 ASN cc_start: 0.8656 (OUTLIER) cc_final: 0.8244 (t0) REVERT: D 517 GLU cc_start: 0.8138 (OUTLIER) cc_final: 0.7446 (tt0) REVERT: E 291 GLU cc_start: 0.8488 (tm-30) cc_final: 0.8274 (tm-30) REVERT: E 292 MET cc_start: 0.7746 (OUTLIER) cc_final: 0.7394 (tpp) REVERT: E 376 GLN cc_start: 0.8812 (mp10) cc_final: 0.8315 (mp10) REVERT: E 386 ASN cc_start: 0.8005 (p0) cc_final: 0.7612 (p0) REVERT: E 392 LYS cc_start: 0.8327 (mptt) cc_final: 0.7917 (mppt) REVERT: E 402 GLU cc_start: 0.7302 (pm20) cc_final: 0.6619 (pm20) REVERT: E 410 ILE cc_start: 0.8973 (OUTLIER) cc_final: 0.8486 (pt) REVERT: E 411 ARG cc_start: 0.8281 (OUTLIER) cc_final: 0.7956 (ttp-110) REVERT: F 219 GLU cc_start: 0.7387 (mp0) cc_final: 0.7173 (mp0) REVERT: F 463 HIS cc_start: 0.8406 (OUTLIER) cc_final: 0.7623 (t-90) REVERT: F 514 GLU cc_start: 0.8710 (pp20) cc_final: 0.8381 (pp20) REVERT: G 310 ILE cc_start: 0.9735 (OUTLIER) cc_final: 0.9404 (mt) REVERT: G 329 ILE cc_start: 0.8673 (OUTLIER) cc_final: 0.8351 (pt) REVERT: G 386 ASN cc_start: 0.8578 (OUTLIER) cc_final: 0.8292 (p0) REVERT: G 410 ILE cc_start: 0.8759 (OUTLIER) cc_final: 0.8330 (pt) REVERT: G 452 ARG cc_start: 0.7740 (mtp85) cc_final: 0.7445 (ttm-80) REVERT: G 454 LEU cc_start: 0.9196 (tt) cc_final: 0.8876 (tt) REVERT: G 514 GLU cc_start: 0.8602 (pp20) cc_final: 0.8256 (pp20) REVERT: H 219 GLU cc_start: 0.8273 (mp0) cc_final: 0.8031 (mp0) REVERT: H 290 ILE cc_start: 0.8794 (OUTLIER) cc_final: 0.8558 (pt) REVERT: H 310 ILE cc_start: 0.9720 (OUTLIER) cc_final: 0.9457 (mt) REVERT: H 352 PHE cc_start: 0.8248 (p90) cc_final: 0.7828 (p90) REVERT: H 413 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8841 (tm) REVERT: H 514 GLU cc_start: 0.8875 (pp20) cc_final: 0.8481 (pt0) REVERT: H 517 GLU cc_start: 0.7584 (tm-30) cc_final: 0.7211 (tm-30) REVERT: I 376 GLN cc_start: 0.8550 (OUTLIER) cc_final: 0.7997 (mm-40) REVERT: I 402 GLU cc_start: 0.7476 (pm20) cc_final: 0.7096 (pm20) REVERT: I 415 ARG cc_start: 0.7632 (OUTLIER) cc_final: 0.7354 (ppt-90) REVERT: K 192 ASP cc_start: 0.7060 (m-30) cc_final: 0.6686 (m-30) REVERT: K 193 ARG cc_start: 0.8401 (mtm-85) cc_final: 0.8155 (mtp85) REVERT: K 304 VAL cc_start: 0.9646 (OUTLIER) cc_final: 0.9412 (m) REVERT: K 361 GLU cc_start: 0.8434 (pm20) cc_final: 0.8205 (pm20) REVERT: K 479 ASP cc_start: 0.8229 (t70) cc_final: 0.7994 (t0) REVERT: K 514 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.8172 (pt0) REVERT: L 361 GLU cc_start: 0.7881 (pm20) cc_final: 0.7555 (pm20) REVERT: L 367 VAL cc_start: 0.9151 (OUTLIER) cc_final: 0.8898 (t) REVERT: L 373 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8004 (pp) REVERT: L 386 ASN cc_start: 0.9165 (OUTLIER) cc_final: 0.8743 (p0) REVERT: L 410 ILE cc_start: 0.9160 (OUTLIER) cc_final: 0.8552 (pt) REVERT: L 422 ILE cc_start: 0.9387 (mm) cc_final: 0.9129 (mm) REVERT: L 514 GLU cc_start: 0.8756 (pp20) cc_final: 0.8521 (pp20) REVERT: M 183 MET cc_start: 0.8233 (mpp) cc_final: 0.7758 (mtm) REVERT: M 187 ASN cc_start: 0.8618 (m-40) cc_final: 0.8188 (m-40) REVERT: M 188 THR cc_start: 0.9538 (t) cc_final: 0.9246 (m) REVERT: M 212 GLU cc_start: 0.8663 (tp30) cc_final: 0.8336 (tp30) REVERT: M 281 LYS cc_start: 0.8984 (ttpp) cc_final: 0.8699 (ttpp) REVERT: M 306 LEU cc_start: 0.9077 (tt) cc_final: 0.8753 (mt) REVERT: M 361 GLU cc_start: 0.8028 (pm20) cc_final: 0.6979 (pm20) REVERT: M 367 VAL cc_start: 0.9207 (OUTLIER) cc_final: 0.8987 (t) REVERT: M 376 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.8417 (mp10) REVERT: M 386 ASN cc_start: 0.8944 (OUTLIER) cc_final: 0.8700 (p0) REVERT: M 410 ILE cc_start: 0.9004 (OUTLIER) cc_final: 0.8196 (pt) REVERT: M 479 ASP cc_start: 0.8092 (t0) cc_final: 0.7867 (t0) REVERT: N 276 ASN cc_start: 0.8631 (t0) cc_final: 0.8301 (t0) REVERT: N 361 GLU cc_start: 0.8126 (pm20) cc_final: 0.7875 (pm20) REVERT: N 413 LEU cc_start: 0.9206 (OUTLIER) cc_final: 0.8780 (tm) REVERT: N 467 LEU cc_start: 0.8736 (tp) cc_final: 0.8530 (tt) REVERT: N 556 ARG cc_start: 0.6355 (mmm160) cc_final: 0.5830 (mmp80) REVERT: O 323 THR cc_start: 0.9239 (OUTLIER) cc_final: 0.8913 (p) REVERT: O 353 ILE cc_start: 0.8930 (pp) cc_final: 0.8540 (pt) REVERT: O 402 GLU cc_start: 0.7709 (pm20) cc_final: 0.7154 (pm20) REVERT: O 432 ASN cc_start: 0.7861 (OUTLIER) cc_final: 0.7547 (p0) REVERT: O 522 LEU cc_start: 0.9028 (mp) cc_final: 0.8767 (mt) outliers start: 428 outliers final: 320 residues processed: 1318 average time/residue: 0.4488 time to fit residues: 1020.6082 Evaluate side-chains 1312 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 953 time to evaluate : 4.725 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 386 ASN Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 422 ILE Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 514 GLU Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 306 LEU Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 386 ASN Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 428 ILE Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 548 LYS Chi-restraints excluded: chain E residue 192 ASP Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 373 LEU Chi-restraints excluded: chain E residue 374 LEU Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 411 ARG Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 463 HIS Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 292 MET Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 386 ASN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 267 ILE Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 323 THR Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 219 GLU Chi-restraints excluded: chain I residue 252 MET Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 366 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 392 LYS Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 415 ARG Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 447 LEU Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 304 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 514 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 373 LEU Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 426 LEU Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 533 ILE Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 413 LEU Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 445 ASP Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 313 optimal weight: 2.9990 chunk 202 optimal weight: 0.8980 chunk 302 optimal weight: 0.9980 chunk 152 optimal weight: 1.9990 chunk 99 optimal weight: 3.9990 chunk 98 optimal weight: 0.8980 chunk 321 optimal weight: 2.9990 chunk 344 optimal weight: 0.0670 chunk 250 optimal weight: 6.9990 chunk 47 optimal weight: 5.9990 chunk 397 optimal weight: 1.9990 overall best weight: 0.9720 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 463 HIS ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 506 ASN ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 340 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 463 HIS ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 266 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8088 moved from start: 0.5485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.119 41550 Z= 0.276 Angle : 0.747 12.390 56385 Z= 0.368 Chirality : 0.047 0.211 6750 Planarity : 0.005 0.063 7260 Dihedral : 5.605 54.156 5747 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 12.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 9.59 % Allowed : 26.40 % Favored : 64.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.28 (0.11), residues: 5310 helix: -1.66 (0.20), residues: 690 sheet: -1.00 (0.10), residues: 2520 loop : -1.95 (0.13), residues: 2100 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP F 549 HIS 0.007 0.001 HIS H 463 PHE 0.023 0.002 PHE G 289 TYR 0.023 0.002 TYR H 272 ARG 0.007 0.000 ARG L 474 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1398 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 965 time to evaluate : 4.585 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: A 289 PHE cc_start: 0.7991 (t80) cc_final: 0.7391 (t80) REVERT: A 292 MET cc_start: 0.7988 (mtt) cc_final: 0.7706 (mtt) REVERT: A 310 ILE cc_start: 0.9609 (OUTLIER) cc_final: 0.9367 (mt) REVERT: A 386 ASN cc_start: 0.9110 (OUTLIER) cc_final: 0.8903 (p0) REVERT: A 415 ARG cc_start: 0.7593 (OUTLIER) cc_final: 0.7298 (ptt90) REVERT: A 479 ASP cc_start: 0.8308 (t0) cc_final: 0.7768 (t0) REVERT: A 486 PHE cc_start: 0.7384 (OUTLIER) cc_final: 0.6866 (m-10) REVERT: A 514 GLU cc_start: 0.8619 (OUTLIER) cc_final: 0.8284 (pp20) REVERT: B 192 ASP cc_start: 0.7602 (m-30) cc_final: 0.7318 (m-30) REVERT: B 281 LYS cc_start: 0.8543 (tmmt) cc_final: 0.8144 (ttpp) REVERT: B 309 TRP cc_start: 0.8671 (m100) cc_final: 0.8277 (m100) REVERT: B 310 ILE cc_start: 0.9544 (OUTLIER) cc_final: 0.9162 (mt) REVERT: B 318 LEU cc_start: 0.9229 (tt) cc_final: 0.9000 (tt) REVERT: B 361 GLU cc_start: 0.7962 (pm20) cc_final: 0.7490 (pm20) REVERT: B 386 ASN cc_start: 0.8840 (OUTLIER) cc_final: 0.8463 (p0) REVERT: B 456 SER cc_start: 0.8696 (OUTLIER) cc_final: 0.8311 (p) REVERT: C 323 THR cc_start: 0.9170 (OUTLIER) cc_final: 0.8838 (p) REVERT: C 376 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8408 (mp10) REVERT: D 213 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8123 (ptp90) REVERT: D 386 ASN cc_start: 0.8030 (OUTLIER) cc_final: 0.7561 (p0) REVERT: D 410 ILE cc_start: 0.9229 (OUTLIER) cc_final: 0.8688 (pt) REVERT: D 415 ARG cc_start: 0.7612 (OUTLIER) cc_final: 0.7407 (ptt90) REVERT: D 477 ASN cc_start: 0.8670 (OUTLIER) cc_final: 0.8262 (t0) REVERT: D 517 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7165 (tt0) REVERT: E 272 TYR cc_start: 0.8234 (t80) cc_final: 0.7770 (t80) REVERT: E 292 MET cc_start: 0.7721 (OUTLIER) cc_final: 0.7411 (tpp) REVERT: E 315 LYS cc_start: 0.8065 (tttm) cc_final: 0.7751 (ttpt) REVERT: E 376 GLN cc_start: 0.8895 (mp10) cc_final: 0.8457 (mp10) REVERT: E 386 ASN cc_start: 0.8214 (p0) cc_final: 0.7821 (p0) REVERT: E 392 LYS cc_start: 0.8369 (mptt) cc_final: 0.7964 (mppt) REVERT: E 402 GLU cc_start: 0.7433 (pm20) cc_final: 0.6735 (pm20) REVERT: E 410 ILE cc_start: 0.8670 (OUTLIER) cc_final: 0.8204 (pt) REVERT: E 411 ARG cc_start: 0.8225 (OUTLIER) cc_final: 0.7954 (ttp-110) REVERT: E 415 ARG cc_start: 0.7618 (OUTLIER) cc_final: 0.7059 (ptt90) REVERT: F 219 GLU cc_start: 0.7208 (mp0) cc_final: 0.6969 (mp0) REVERT: F 514 GLU cc_start: 0.8697 (pp20) cc_final: 0.8404 (pp20) REVERT: G 310 ILE cc_start: 0.9730 (OUTLIER) cc_final: 0.9445 (mt) REVERT: G 329 ILE cc_start: 0.8689 (OUTLIER) cc_final: 0.8367 (pt) REVERT: G 386 ASN cc_start: 0.8623 (OUTLIER) cc_final: 0.8340 (p0) REVERT: G 410 ILE cc_start: 0.8795 (OUTLIER) cc_final: 0.8357 (pt) REVERT: G 452 ARG cc_start: 0.7780 (mtp85) cc_final: 0.7469 (ttm-80) REVERT: G 514 GLU cc_start: 0.8622 (pp20) cc_final: 0.8288 (pp20) REVERT: H 290 ILE cc_start: 0.8902 (OUTLIER) cc_final: 0.8631 (pt) REVERT: H 310 ILE cc_start: 0.9686 (OUTLIER) cc_final: 0.9450 (mt) REVERT: H 352 PHE cc_start: 0.8289 (p90) cc_final: 0.7833 (p90) REVERT: H 413 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8992 (tm) REVERT: H 514 GLU cc_start: 0.8884 (pp20) cc_final: 0.8465 (pt0) REVERT: H 517 GLU cc_start: 0.7657 (tm-30) cc_final: 0.7256 (tm-30) REVERT: I 376 GLN cc_start: 0.8588 (OUTLIER) cc_final: 0.8377 (mp10) REVERT: I 402 GLU cc_start: 0.7517 (pm20) cc_final: 0.7110 (pm20) REVERT: I 415 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.7383 (ppt-90) REVERT: K 192 ASP cc_start: 0.7166 (m-30) cc_final: 0.6783 (m-30) REVERT: K 193 ARG cc_start: 0.8334 (mtm-85) cc_final: 0.8092 (mtp85) REVERT: K 386 ASN cc_start: 0.8567 (OUTLIER) cc_final: 0.8336 (p0) REVERT: K 479 ASP cc_start: 0.8246 (t70) cc_final: 0.8011 (t0) REVERT: K 514 GLU cc_start: 0.8430 (OUTLIER) cc_final: 0.8178 (pt0) REVERT: K 537 SER cc_start: 0.8423 (p) cc_final: 0.8090 (t) REVERT: L 218 GLU cc_start: 0.7575 (tt0) cc_final: 0.6986 (tt0) REVERT: L 386 ASN cc_start: 0.9191 (OUTLIER) cc_final: 0.8770 (p0) REVERT: L 410 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8499 (pt) REVERT: L 422 ILE cc_start: 0.9323 (mm) cc_final: 0.9078 (mm) REVERT: L 514 GLU cc_start: 0.8792 (pp20) cc_final: 0.8560 (pp20) REVERT: M 183 MET cc_start: 0.8268 (mpp) cc_final: 0.7705 (mtm) REVERT: M 212 GLU cc_start: 0.8672 (tp30) cc_final: 0.8335 (tp30) REVERT: M 306 LEU cc_start: 0.9386 (tt) cc_final: 0.8971 (mt) REVERT: M 361 GLU cc_start: 0.8133 (pm20) cc_final: 0.6939 (pm20) REVERT: M 376 GLN cc_start: 0.8636 (OUTLIER) cc_final: 0.8264 (mp10) REVERT: M 386 ASN cc_start: 0.8988 (OUTLIER) cc_final: 0.8690 (p0) REVERT: M 410 ILE cc_start: 0.9021 (OUTLIER) cc_final: 0.8240 (pt) REVERT: M 479 ASP cc_start: 0.8148 (t0) cc_final: 0.7922 (t0) REVERT: N 276 ASN cc_start: 0.8666 (t0) cc_final: 0.8413 (t0) REVERT: N 361 GLU cc_start: 0.8178 (pm20) cc_final: 0.7888 (pm20) REVERT: N 413 LEU cc_start: 0.9258 (OUTLIER) cc_final: 0.8782 (tm) REVERT: N 415 ARG cc_start: 0.7532 (OUTLIER) cc_final: 0.6839 (ptt90) REVERT: N 556 ARG cc_start: 0.6487 (mmm160) cc_final: 0.5874 (mmp80) REVERT: O 183 MET cc_start: 0.7975 (mpp) cc_final: 0.7770 (mtt) REVERT: O 323 THR cc_start: 0.9336 (OUTLIER) cc_final: 0.8996 (p) REVERT: O 353 ILE cc_start: 0.8975 (pp) cc_final: 0.8580 (pt) REVERT: O 402 GLU cc_start: 0.7666 (pm20) cc_final: 0.7184 (pm20) REVERT: O 522 LEU cc_start: 0.9095 (mp) cc_final: 0.8790 (mt) outliers start: 433 outliers final: 341 residues processed: 1284 average time/residue: 0.4430 time to fit residues: 978.6464 Evaluate side-chains 1309 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 380 poor density : 929 time to evaluate : 4.552 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 415 ARG Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 374 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 386 ASN Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 402 GLU Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain B residue 554 LEU Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 275 THR Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 306 LEU Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 386 ASN Chi-restraints excluded: chain D residue 402 GLU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 415 ARG Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 444 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 505 SER Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 292 MET Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 373 LEU Chi-restraints excluded: chain E residue 374 LEU Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 411 ARG Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 533 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 522 LEU Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 386 ASN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 546 LEU Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 323 THR Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 429 GLU Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 513 ILE Chi-restraints excluded: chain H residue 537 SER Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 252 MET Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 366 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 392 LYS Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 415 ARG Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 507 VAL Chi-restraints excluded: chain I residue 543 ASP Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 192 ASP Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 386 ASN Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 514 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 374 LEU Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 453 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 415 ARG Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 533 ILE Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 269 ILE Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 533 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 460 optimal weight: 0.8980 chunk 484 optimal weight: 0.7980 chunk 442 optimal weight: 1.9990 chunk 471 optimal weight: 1.9990 chunk 283 optimal weight: 0.9990 chunk 205 optimal weight: 4.9990 chunk 370 optimal weight: 2.9990 chunk 144 optimal weight: 0.0670 chunk 426 optimal weight: 2.9990 chunk 445 optimal weight: 0.7980 chunk 469 optimal weight: 3.9990 overall best weight: 0.7120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 506 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 340 ASN ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN M 266 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 532 ASN ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.5607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.129 41550 Z= 0.240 Angle : 0.745 12.486 56385 Z= 0.363 Chirality : 0.046 0.212 6750 Planarity : 0.005 0.061 7260 Dihedral : 5.459 55.042 5742 Min Nonbonded Distance : 2.074 Molprobity Statistics. All-atom Clashscore : 11.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.33 % Favored : 94.67 % Rotamer: Outliers : 9.37 % Allowed : 26.98 % Favored : 63.65 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 7.14 % 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: -2.10 (0.11), residues: 5310 helix: -1.33 (0.21), residues: 660 sheet: -0.91 (0.10), residues: 2520 loop : -1.86 (0.13), residues: 2130 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP F 549 HIS 0.008 0.001 HIS F 463 PHE 0.021 0.002 PHE G 289 TYR 0.026 0.001 TYR H 272 ARG 0.006 0.000 ARG J 193 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1409 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 423 poor density : 986 time to evaluate : 4.732 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: A 188 THR cc_start: 0.9631 (t) cc_final: 0.9411 (m) REVERT: A 289 PHE cc_start: 0.7953 (t80) cc_final: 0.7343 (t80) REVERT: A 292 MET cc_start: 0.7943 (mtt) cc_final: 0.7675 (mtt) REVERT: A 310 ILE cc_start: 0.9588 (OUTLIER) cc_final: 0.9354 (mt) REVERT: A 386 ASN cc_start: 0.9093 (OUTLIER) cc_final: 0.8863 (p0) REVERT: A 415 ARG cc_start: 0.7545 (OUTLIER) cc_final: 0.7273 (ptt90) REVERT: A 479 ASP cc_start: 0.8295 (t0) cc_final: 0.7771 (t0) REVERT: A 486 PHE cc_start: 0.7426 (OUTLIER) cc_final: 0.6887 (m-10) REVERT: B 192 ASP cc_start: 0.7659 (m-30) cc_final: 0.7279 (m-30) REVERT: B 281 LYS cc_start: 0.8495 (tmmt) cc_final: 0.8096 (ttpp) REVERT: B 309 TRP cc_start: 0.8616 (m100) cc_final: 0.8316 (m100) REVERT: B 310 ILE cc_start: 0.9524 (OUTLIER) cc_final: 0.9153 (mt) REVERT: B 318 LEU cc_start: 0.9208 (tt) cc_final: 0.8993 (tt) REVERT: B 361 GLU cc_start: 0.7985 (pm20) cc_final: 0.7538 (pm20) REVERT: B 386 ASN cc_start: 0.8784 (OUTLIER) cc_final: 0.8454 (p0) REVERT: B 456 SER cc_start: 0.8653 (OUTLIER) cc_final: 0.8284 (p) REVERT: C 323 THR cc_start: 0.9148 (OUTLIER) cc_final: 0.8836 (p) REVERT: C 376 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8363 (mp10) REVERT: C 544 ASP cc_start: 0.7220 (t0) cc_final: 0.6959 (t70) REVERT: D 213 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8068 (ptp90) REVERT: D 306 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.7922 (mp) REVERT: D 386 ASN cc_start: 0.7859 (OUTLIER) cc_final: 0.7439 (p0) REVERT: D 410 ILE cc_start: 0.9149 (OUTLIER) cc_final: 0.8540 (pt) REVERT: D 411 ARG cc_start: 0.8153 (ttm110) cc_final: 0.7905 (ttm110) REVERT: D 415 ARG cc_start: 0.7546 (OUTLIER) cc_final: 0.7314 (ptt90) REVERT: D 477 ASN cc_start: 0.8729 (OUTLIER) cc_final: 0.8472 (t0) REVERT: D 517 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.7386 (tt0) REVERT: E 272 TYR cc_start: 0.8184 (t80) cc_final: 0.7781 (t80) REVERT: E 315 LYS cc_start: 0.8001 (tttm) cc_final: 0.7763 (ttpt) REVERT: E 376 GLN cc_start: 0.8867 (mp10) cc_final: 0.8451 (mp10) REVERT: E 386 ASN cc_start: 0.8108 (p0) cc_final: 0.7731 (p0) REVERT: E 392 LYS cc_start: 0.8353 (mptt) cc_final: 0.7957 (mppt) REVERT: E 402 GLU cc_start: 0.7424 (pm20) cc_final: 0.6674 (pm20) REVERT: E 410 ILE cc_start: 0.8641 (OUTLIER) cc_final: 0.8180 (pt) REVERT: E 411 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7956 (ttp-110) REVERT: E 415 ARG cc_start: 0.7558 (OUTLIER) cc_final: 0.6804 (ppt90) REVERT: F 219 GLU cc_start: 0.7172 (mp0) cc_final: 0.6969 (mp0) REVERT: F 514 GLU cc_start: 0.8656 (pp20) cc_final: 0.8338 (pp20) REVERT: G 310 ILE cc_start: 0.9726 (OUTLIER) cc_final: 0.9436 (mt) REVERT: G 329 ILE cc_start: 0.8672 (OUTLIER) cc_final: 0.8359 (pt) REVERT: G 386 ASN cc_start: 0.8522 (OUTLIER) cc_final: 0.8267 (p0) REVERT: G 410 ILE cc_start: 0.8783 (OUTLIER) cc_final: 0.8353 (pt) REVERT: G 413 LEU cc_start: 0.9467 (OUTLIER) cc_final: 0.9064 (tm) REVERT: G 452 ARG cc_start: 0.7733 (mtp85) cc_final: 0.7373 (ttm-80) REVERT: G 514 GLU cc_start: 0.8578 (pp20) cc_final: 0.8248 (pp20) REVERT: H 290 ILE cc_start: 0.9024 (OUTLIER) cc_final: 0.8810 (pt) REVERT: H 310 ILE cc_start: 0.9724 (OUTLIER) cc_final: 0.9514 (mt) REVERT: H 352 PHE cc_start: 0.8287 (p90) cc_final: 0.7858 (p90) REVERT: H 413 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8887 (tm) REVERT: H 514 GLU cc_start: 0.8828 (pp20) cc_final: 0.8442 (pt0) REVERT: H 517 GLU cc_start: 0.7599 (tm-30) cc_final: 0.7198 (tm-30) REVERT: I 376 GLN cc_start: 0.8685 (OUTLIER) cc_final: 0.7946 (mp10) REVERT: I 402 GLU cc_start: 0.7503 (pm20) cc_final: 0.7090 (pm20) REVERT: I 415 ARG cc_start: 0.7709 (OUTLIER) cc_final: 0.7481 (ppt-90) REVERT: K 192 ASP cc_start: 0.7138 (m-30) cc_final: 0.6785 (m-30) REVERT: K 193 ARG cc_start: 0.8372 (mtm-85) cc_final: 0.8151 (mtp85) REVERT: K 386 ASN cc_start: 0.8414 (OUTLIER) cc_final: 0.8200 (p0) REVERT: K 479 ASP cc_start: 0.8249 (t70) cc_final: 0.8015 (t0) REVERT: K 514 GLU cc_start: 0.8438 (OUTLIER) cc_final: 0.8158 (pt0) REVERT: K 537 SER cc_start: 0.8388 (p) cc_final: 0.8054 (t) REVERT: L 386 ASN cc_start: 0.9134 (OUTLIER) cc_final: 0.8697 (p0) REVERT: L 410 ILE cc_start: 0.9114 (OUTLIER) cc_final: 0.8471 (pt) REVERT: L 411 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.8022 (ttp-110) REVERT: L 422 ILE cc_start: 0.9327 (mm) cc_final: 0.9074 (mm) REVERT: M 183 MET cc_start: 0.8494 (mpp) cc_final: 0.7860 (mtm) REVERT: M 212 GLU cc_start: 0.8656 (tp30) cc_final: 0.8276 (tp30) REVERT: M 281 LYS cc_start: 0.8559 (ttpt) cc_final: 0.8200 (ptmm) REVERT: M 306 LEU cc_start: 0.9284 (tt) cc_final: 0.8855 (mt) REVERT: M 361 GLU cc_start: 0.8038 (pm20) cc_final: 0.6838 (pm20) REVERT: M 367 VAL cc_start: 0.9236 (OUTLIER) cc_final: 0.9008 (t) REVERT: M 376 GLN cc_start: 0.8550 (OUTLIER) cc_final: 0.8180 (mp10) REVERT: M 386 ASN cc_start: 0.8917 (OUTLIER) cc_final: 0.8648 (p0) REVERT: M 410 ILE cc_start: 0.9006 (OUTLIER) cc_final: 0.8224 (pt) REVERT: N 276 ASN cc_start: 0.8673 (t0) cc_final: 0.8392 (t0) REVERT: N 413 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8815 (tm) REVERT: N 415 ARG cc_start: 0.7417 (OUTLIER) cc_final: 0.6791 (ptt90) REVERT: N 556 ARG cc_start: 0.6553 (mmm160) cc_final: 0.5892 (mmp80) REVERT: O 323 THR cc_start: 0.9316 (OUTLIER) cc_final: 0.8991 (p) REVERT: O 353 ILE cc_start: 0.8889 (pp) cc_final: 0.8471 (pt) REVERT: O 402 GLU cc_start: 0.7653 (pm20) cc_final: 0.7165 (pm20) REVERT: O 432 ASN cc_start: 0.7894 (OUTLIER) cc_final: 0.7527 (p0) REVERT: O 522 LEU cc_start: 0.9057 (mp) cc_final: 0.8742 (mt) outliers start: 423 outliers final: 341 residues processed: 1295 average time/residue: 0.4553 time to fit residues: 1008.9937 Evaluate side-chains 1332 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 383 poor density : 949 time to evaluate : 4.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 305 GLU Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 386 ASN Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 415 ARG Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 386 ASN Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 306 LEU Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 386 ASN Chi-restraints excluded: chain D residue 402 GLU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 415 ARG Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 477 ASN Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 304 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 373 LEU Chi-restraints excluded: chain E residue 374 LEU Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 411 ARG Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 430 ASP Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 442 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 522 LEU Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 386 ASN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 546 LEU Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 323 THR Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 429 GLU Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 513 ILE Chi-restraints excluded: chain H residue 537 SER Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 252 MET Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 366 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 392 LYS Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 415 ARG Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 192 ASP Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 386 ASN Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 458 ILE Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 514 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 411 ARG Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 285 GLU Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 447 LEU Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 415 ARG Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 533 ILE Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 269 ILE Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 309 optimal weight: 3.9990 chunk 498 optimal weight: 0.6980 chunk 304 optimal weight: 3.9990 chunk 236 optimal weight: 0.9990 chunk 346 optimal weight: 0.6980 chunk 523 optimal weight: 1.9990 chunk 481 optimal weight: 2.9990 chunk 416 optimal weight: 0.5980 chunk 43 optimal weight: 0.9980 chunk 321 optimal weight: 2.9990 chunk 255 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 200 GLN ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 463 HIS C 506 ASN ** C 532 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 506 ASN ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 463 HIS ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 506 ASN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS ** L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 463 HIS ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 432 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8069 moved from start: 0.5673 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.124 41550 Z= 0.245 Angle : 0.750 11.388 56385 Z= 0.367 Chirality : 0.047 0.210 6750 Planarity : 0.005 0.061 7260 Dihedral : 5.392 54.509 5739 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 12.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.24 % Favored : 94.76 % Rotamer: Outliers : 9.01 % Allowed : 27.62 % Favored : 63.37 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 7.14 % 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: -2.07 (0.11), residues: 5310 helix: -1.25 (0.21), residues: 660 sheet: -0.91 (0.10), residues: 2415 loop : -1.79 (0.13), residues: 2235 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP F 549 HIS 0.009 0.001 HIS F 463 PHE 0.021 0.002 PHE G 289 TYR 0.018 0.001 TYR O 272 ARG 0.007 0.000 ARG D 193 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10620 Ramachandran restraints generated. 5310 Oldfield, 0 Emsley, 5310 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1386 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 407 poor density : 979 time to evaluate : 4.877 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: A 188 THR cc_start: 0.9622 (t) cc_final: 0.9400 (m) REVERT: A 289 PHE cc_start: 0.7969 (t80) cc_final: 0.7376 (t80) REVERT: A 292 MET cc_start: 0.7904 (mtt) cc_final: 0.7606 (mtt) REVERT: A 415 ARG cc_start: 0.7560 (OUTLIER) cc_final: 0.7293 (ptt90) REVERT: A 479 ASP cc_start: 0.8308 (t0) cc_final: 0.7772 (t0) REVERT: A 486 PHE cc_start: 0.7491 (OUTLIER) cc_final: 0.6981 (m-10) REVERT: A 537 SER cc_start: 0.8463 (p) cc_final: 0.7960 (t) REVERT: B 192 ASP cc_start: 0.7648 (m-30) cc_final: 0.7270 (m-30) REVERT: B 309 TRP cc_start: 0.8620 (m100) cc_final: 0.8302 (m100) REVERT: B 310 ILE cc_start: 0.9532 (OUTLIER) cc_final: 0.9172 (mt) REVERT: B 318 LEU cc_start: 0.9208 (tt) cc_final: 0.8984 (tt) REVERT: B 361 GLU cc_start: 0.7914 (pm20) cc_final: 0.7432 (pm20) REVERT: B 386 ASN cc_start: 0.8772 (OUTLIER) cc_final: 0.8442 (p0) REVERT: B 456 SER cc_start: 0.8659 (OUTLIER) cc_final: 0.8301 (p) REVERT: C 323 THR cc_start: 0.9141 (OUTLIER) cc_final: 0.8825 (p) REVERT: C 376 GLN cc_start: 0.8699 (OUTLIER) cc_final: 0.8431 (mp10) REVERT: D 213 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.8085 (ptp90) REVERT: D 306 LEU cc_start: 0.8426 (OUTLIER) cc_final: 0.7922 (mp) REVERT: D 386 ASN cc_start: 0.7860 (OUTLIER) cc_final: 0.7492 (p0) REVERT: D 410 ILE cc_start: 0.9129 (OUTLIER) cc_final: 0.8883 (tt) REVERT: D 415 ARG cc_start: 0.7572 (OUTLIER) cc_final: 0.7307 (ptt90) REVERT: D 517 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7364 (tt0) REVERT: E 272 TYR cc_start: 0.8094 (t80) cc_final: 0.7740 (t80) REVERT: E 315 LYS cc_start: 0.8033 (tttm) cc_final: 0.7772 (ttpt) REVERT: E 376 GLN cc_start: 0.8889 (mp10) cc_final: 0.8634 (mp10) REVERT: E 386 ASN cc_start: 0.8132 (p0) cc_final: 0.7723 (p0) REVERT: E 392 LYS cc_start: 0.8360 (mptt) cc_final: 0.8023 (mppt) REVERT: E 410 ILE cc_start: 0.8632 (OUTLIER) cc_final: 0.8197 (pt) REVERT: E 411 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7959 (ttp-110) REVERT: E 415 ARG cc_start: 0.7577 (OUTLIER) cc_final: 0.6815 (ppt90) REVERT: F 219 GLU cc_start: 0.7207 (mp0) cc_final: 0.6995 (mp0) REVERT: F 514 GLU cc_start: 0.8660 (pp20) cc_final: 0.8349 (pp20) REVERT: G 310 ILE cc_start: 0.9721 (OUTLIER) cc_final: 0.9447 (mt) REVERT: G 329 ILE cc_start: 0.8674 (OUTLIER) cc_final: 0.8356 (pt) REVERT: G 386 ASN cc_start: 0.8525 (OUTLIER) cc_final: 0.8289 (p0) REVERT: G 410 ILE cc_start: 0.8803 (OUTLIER) cc_final: 0.8368 (pt) REVERT: G 413 LEU cc_start: 0.9472 (OUTLIER) cc_final: 0.9073 (tm) REVERT: G 452 ARG cc_start: 0.7733 (mtp85) cc_final: 0.7371 (ttm-80) REVERT: G 514 GLU cc_start: 0.8595 (pp20) cc_final: 0.8243 (pp20) REVERT: H 219 GLU cc_start: 0.8037 (mp0) cc_final: 0.7815 (mp0) REVERT: H 352 PHE cc_start: 0.8298 (p90) cc_final: 0.7906 (p90) REVERT: H 413 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8965 (tm) REVERT: H 514 GLU cc_start: 0.8858 (pp20) cc_final: 0.8501 (pt0) REVERT: H 517 GLU cc_start: 0.7565 (tm-30) cc_final: 0.7085 (tm-30) REVERT: I 218 GLU cc_start: 0.7462 (tt0) cc_final: 0.7165 (tt0) REVERT: I 376 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.8328 (mp10) REVERT: I 402 GLU cc_start: 0.7502 (pm20) cc_final: 0.7080 (pm20) REVERT: I 415 ARG cc_start: 0.7637 (OUTLIER) cc_final: 0.7213 (ppt-90) REVERT: K 192 ASP cc_start: 0.7161 (m-30) cc_final: 0.6808 (m-30) REVERT: K 193 ARG cc_start: 0.8375 (mtm-85) cc_final: 0.8146 (mtp85) REVERT: K 479 ASP cc_start: 0.8258 (t70) cc_final: 0.8029 (t0) REVERT: K 514 GLU cc_start: 0.8433 (OUTLIER) cc_final: 0.8158 (pt0) REVERT: K 537 SER cc_start: 0.8332 (p) cc_final: 0.8029 (t) REVERT: L 386 ASN cc_start: 0.9113 (OUTLIER) cc_final: 0.8679 (p0) REVERT: L 410 ILE cc_start: 0.9107 (OUTLIER) cc_final: 0.8465 (pt) REVERT: L 411 ARG cc_start: 0.8368 (OUTLIER) cc_final: 0.8037 (ttp-110) REVERT: L 422 ILE cc_start: 0.9350 (mm) cc_final: 0.9067 (mm) REVERT: M 183 MET cc_start: 0.8310 (mpp) cc_final: 0.7908 (mtm) REVERT: M 212 GLU cc_start: 0.8577 (tp30) cc_final: 0.8227 (tp30) REVERT: M 281 LYS cc_start: 0.8507 (ttpt) cc_final: 0.8055 (ptmm) REVERT: M 306 LEU cc_start: 0.9281 (tt) cc_final: 0.8858 (mt) REVERT: M 361 GLU cc_start: 0.8055 (pm20) cc_final: 0.6858 (pm20) REVERT: M 376 GLN cc_start: 0.8579 (OUTLIER) cc_final: 0.8229 (mp10) REVERT: M 386 ASN cc_start: 0.8901 (OUTLIER) cc_final: 0.8644 (p0) REVERT: M 410 ILE cc_start: 0.8939 (OUTLIER) cc_final: 0.8164 (pt) REVERT: M 531 ASN cc_start: 0.8089 (t0) cc_final: 0.7820 (t0) REVERT: N 276 ASN cc_start: 0.8686 (t0) cc_final: 0.8388 (t0) REVERT: N 413 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8773 (tm) REVERT: N 415 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.6759 (ptt90) REVERT: N 556 ARG cc_start: 0.6620 (mmm160) cc_final: 0.5917 (mmp80) REVERT: O 323 THR cc_start: 0.9309 (OUTLIER) cc_final: 0.8971 (p) REVERT: O 376 GLN cc_start: 0.8248 (OUTLIER) cc_final: 0.7202 (mp10) REVERT: O 402 GLU cc_start: 0.7654 (pm20) cc_final: 0.7164 (pm20) REVERT: O 432 ASN cc_start: 0.7838 (OUTLIER) cc_final: 0.7495 (p0) REVERT: O 522 LEU cc_start: 0.9042 (mp) cc_final: 0.8726 (mt) outliers start: 407 outliers final: 348 residues processed: 1273 average time/residue: 0.4526 time to fit residues: 987.3017 Evaluate side-chains 1330 residues out of total 4650 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 946 time to evaluate : 4.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 190 VAL Chi-restraints excluded: chain A residue 200 GLN Chi-restraints excluded: chain A residue 219 GLU Chi-restraints excluded: chain A residue 254 LEU Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 294 VAL Chi-restraints excluded: chain A residue 310 ILE Chi-restraints excluded: chain A residue 311 VAL Chi-restraints excluded: chain A residue 326 SER Chi-restraints excluded: chain A residue 329 ILE Chi-restraints excluded: chain A residue 367 VAL Chi-restraints excluded: chain A residue 372 VAL Chi-restraints excluded: chain A residue 374 LEU Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 379 VAL Chi-restraints excluded: chain A residue 388 THR Chi-restraints excluded: chain A residue 415 ARG Chi-restraints excluded: chain A residue 419 ASP Chi-restraints excluded: chain A residue 424 MET Chi-restraints excluded: chain A residue 430 ASP Chi-restraints excluded: chain A residue 442 THR Chi-restraints excluded: chain A residue 444 VAL Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 473 THR Chi-restraints excluded: chain A residue 480 THR Chi-restraints excluded: chain A residue 486 PHE Chi-restraints excluded: chain A residue 496 LEU Chi-restraints excluded: chain A residue 506 ASN Chi-restraints excluded: chain A residue 507 VAL Chi-restraints excluded: chain A residue 514 GLU Chi-restraints excluded: chain A residue 518 ILE Chi-restraints excluded: chain B residue 188 THR Chi-restraints excluded: chain B residue 270 VAL Chi-restraints excluded: chain B residue 304 VAL Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain B residue 311 VAL Chi-restraints excluded: chain B residue 323 THR Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 360 GLU Chi-restraints excluded: chain B residue 366 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 382 ILE Chi-restraints excluded: chain B residue 386 ASN Chi-restraints excluded: chain B residue 392 LYS Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 419 ASP Chi-restraints excluded: chain B residue 442 THR Chi-restraints excluded: chain B residue 444 VAL Chi-restraints excluded: chain B residue 456 SER Chi-restraints excluded: chain B residue 473 THR Chi-restraints excluded: chain B residue 480 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 506 ASN Chi-restraints excluded: chain B residue 547 GLN Chi-restraints excluded: chain C residue 192 ASP Chi-restraints excluded: chain C residue 270 VAL Chi-restraints excluded: chain C residue 291 GLU Chi-restraints excluded: chain C residue 304 VAL Chi-restraints excluded: chain C residue 311 VAL Chi-restraints excluded: chain C residue 323 THR Chi-restraints excluded: chain C residue 329 ILE Chi-restraints excluded: chain C residue 356 VAL Chi-restraints excluded: chain C residue 359 LEU Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 367 VAL Chi-restraints excluded: chain C residue 372 VAL Chi-restraints excluded: chain C residue 374 LEU Chi-restraints excluded: chain C residue 375 THR Chi-restraints excluded: chain C residue 376 GLN Chi-restraints excluded: chain C residue 408 THR Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 424 MET Chi-restraints excluded: chain C residue 429 GLU Chi-restraints excluded: chain C residue 442 THR Chi-restraints excluded: chain C residue 473 THR Chi-restraints excluded: chain C residue 480 THR Chi-restraints excluded: chain C residue 506 ASN Chi-restraints excluded: chain C residue 507 VAL Chi-restraints excluded: chain C residue 518 ILE Chi-restraints excluded: chain C residue 520 ASP Chi-restraints excluded: chain C residue 532 ASN Chi-restraints excluded: chain C residue 554 LEU Chi-restraints excluded: chain D residue 213 ARG Chi-restraints excluded: chain D residue 270 VAL Chi-restraints excluded: chain D residue 291 GLU Chi-restraints excluded: chain D residue 304 VAL Chi-restraints excluded: chain D residue 306 LEU Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 367 VAL Chi-restraints excluded: chain D residue 373 LEU Chi-restraints excluded: chain D residue 386 ASN Chi-restraints excluded: chain D residue 402 GLU Chi-restraints excluded: chain D residue 410 ILE Chi-restraints excluded: chain D residue 415 ARG Chi-restraints excluded: chain D residue 419 ASP Chi-restraints excluded: chain D residue 442 THR Chi-restraints excluded: chain D residue 461 VAL Chi-restraints excluded: chain D residue 473 THR Chi-restraints excluded: chain D residue 480 THR Chi-restraints excluded: chain D residue 506 ASN Chi-restraints excluded: chain D residue 507 VAL Chi-restraints excluded: chain D residue 517 GLU Chi-restraints excluded: chain D residue 520 ASP Chi-restraints excluded: chain E residue 222 LEU Chi-restraints excluded: chain E residue 269 ILE Chi-restraints excluded: chain E residue 287 VAL Chi-restraints excluded: chain E residue 304 VAL Chi-restraints excluded: chain E residue 311 VAL Chi-restraints excluded: chain E residue 329 ILE Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 373 LEU Chi-restraints excluded: chain E residue 374 LEU Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 410 ILE Chi-restraints excluded: chain E residue 411 ARG Chi-restraints excluded: chain E residue 415 ARG Chi-restraints excluded: chain E residue 419 ASP Chi-restraints excluded: chain E residue 440 THR Chi-restraints excluded: chain E residue 444 VAL Chi-restraints excluded: chain E residue 447 LEU Chi-restraints excluded: chain E residue 469 VAL Chi-restraints excluded: chain E residue 480 THR Chi-restraints excluded: chain E residue 490 LEU Chi-restraints excluded: chain E residue 505 SER Chi-restraints excluded: chain E residue 506 ASN Chi-restraints excluded: chain E residue 511 PHE Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 518 ILE Chi-restraints excluded: chain E residue 548 LYS Chi-restraints excluded: chain F residue 183 MET Chi-restraints excluded: chain F residue 190 VAL Chi-restraints excluded: chain F residue 270 VAL Chi-restraints excluded: chain F residue 285 GLU Chi-restraints excluded: chain F residue 292 MET Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 304 VAL Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 356 VAL Chi-restraints excluded: chain F residue 366 THR Chi-restraints excluded: chain F residue 367 VAL Chi-restraints excluded: chain F residue 388 THR Chi-restraints excluded: chain F residue 402 GLU Chi-restraints excluded: chain F residue 410 ILE Chi-restraints excluded: chain F residue 419 ASP Chi-restraints excluded: chain F residue 440 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 450 VAL Chi-restraints excluded: chain F residue 461 VAL Chi-restraints excluded: chain F residue 473 THR Chi-restraints excluded: chain F residue 480 THR Chi-restraints excluded: chain F residue 506 ASN Chi-restraints excluded: chain F residue 507 VAL Chi-restraints excluded: chain F residue 513 ILE Chi-restraints excluded: chain F residue 518 ILE Chi-restraints excluded: chain F residue 522 LEU Chi-restraints excluded: chain F residue 546 LEU Chi-restraints excluded: chain G residue 219 GLU Chi-restraints excluded: chain G residue 254 LEU Chi-restraints excluded: chain G residue 270 VAL Chi-restraints excluded: chain G residue 287 VAL Chi-restraints excluded: chain G residue 292 MET Chi-restraints excluded: chain G residue 310 ILE Chi-restraints excluded: chain G residue 311 VAL Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 329 ILE Chi-restraints excluded: chain G residue 372 VAL Chi-restraints excluded: chain G residue 374 LEU Chi-restraints excluded: chain G residue 375 THR Chi-restraints excluded: chain G residue 386 ASN Chi-restraints excluded: chain G residue 410 ILE Chi-restraints excluded: chain G residue 413 LEU Chi-restraints excluded: chain G residue 419 ASP Chi-restraints excluded: chain G residue 429 GLU Chi-restraints excluded: chain G residue 440 THR Chi-restraints excluded: chain G residue 444 VAL Chi-restraints excluded: chain G residue 450 VAL Chi-restraints excluded: chain G residue 458 ILE Chi-restraints excluded: chain G residue 473 THR Chi-restraints excluded: chain G residue 480 THR Chi-restraints excluded: chain G residue 492 LEU Chi-restraints excluded: chain G residue 506 ASN Chi-restraints excluded: chain G residue 507 VAL Chi-restraints excluded: chain G residue 513 ILE Chi-restraints excluded: chain G residue 546 LEU Chi-restraints excluded: chain H residue 192 ASP Chi-restraints excluded: chain H residue 203 VAL Chi-restraints excluded: chain H residue 275 THR Chi-restraints excluded: chain H residue 294 VAL Chi-restraints excluded: chain H residue 311 VAL Chi-restraints excluded: chain H residue 326 SER Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 SER Chi-restraints excluded: chain H residue 366 THR Chi-restraints excluded: chain H residue 367 VAL Chi-restraints excluded: chain H residue 373 LEU Chi-restraints excluded: chain H residue 388 THR Chi-restraints excluded: chain H residue 410 ILE Chi-restraints excluded: chain H residue 411 ARG Chi-restraints excluded: chain H residue 413 LEU Chi-restraints excluded: chain H residue 419 ASP Chi-restraints excluded: chain H residue 428 ILE Chi-restraints excluded: chain H residue 429 GLU Chi-restraints excluded: chain H residue 440 THR Chi-restraints excluded: chain H residue 442 THR Chi-restraints excluded: chain H residue 444 VAL Chi-restraints excluded: chain H residue 461 VAL Chi-restraints excluded: chain H residue 467 LEU Chi-restraints excluded: chain H residue 473 THR Chi-restraints excluded: chain H residue 480 THR Chi-restraints excluded: chain H residue 506 ASN Chi-restraints excluded: chain H residue 507 VAL Chi-restraints excluded: chain H residue 513 ILE Chi-restraints excluded: chain H residue 537 SER Chi-restraints excluded: chain H residue 550 VAL Chi-restraints excluded: chain I residue 188 THR Chi-restraints excluded: chain I residue 252 MET Chi-restraints excluded: chain I residue 292 MET Chi-restraints excluded: chain I residue 304 VAL Chi-restraints excluded: chain I residue 311 VAL Chi-restraints excluded: chain I residue 360 GLU Chi-restraints excluded: chain I residue 366 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 376 GLN Chi-restraints excluded: chain I residue 392 LYS Chi-restraints excluded: chain I residue 411 ARG Chi-restraints excluded: chain I residue 415 ARG Chi-restraints excluded: chain I residue 426 LEU Chi-restraints excluded: chain I residue 429 GLU Chi-restraints excluded: chain I residue 440 THR Chi-restraints excluded: chain I residue 442 THR Chi-restraints excluded: chain I residue 444 VAL Chi-restraints excluded: chain I residue 461 VAL Chi-restraints excluded: chain I residue 473 THR Chi-restraints excluded: chain I residue 480 THR Chi-restraints excluded: chain I residue 487 LEU Chi-restraints excluded: chain I residue 490 LEU Chi-restraints excluded: chain I residue 506 ASN Chi-restraints excluded: chain I residue 543 ASP Chi-restraints excluded: chain I residue 550 VAL Chi-restraints excluded: chain J residue 192 ASP Chi-restraints excluded: chain J residue 219 GLU Chi-restraints excluded: chain J residue 254 LEU Chi-restraints excluded: chain J residue 270 VAL Chi-restraints excluded: chain J residue 311 VAL Chi-restraints excluded: chain J residue 323 THR Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 356 VAL Chi-restraints excluded: chain J residue 367 VAL Chi-restraints excluded: chain J residue 374 LEU Chi-restraints excluded: chain J residue 410 ILE Chi-restraints excluded: chain J residue 424 MET Chi-restraints excluded: chain J residue 428 ILE Chi-restraints excluded: chain J residue 440 THR Chi-restraints excluded: chain J residue 442 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 455 ILE Chi-restraints excluded: chain J residue 466 SER Chi-restraints excluded: chain J residue 469 VAL Chi-restraints excluded: chain J residue 473 THR Chi-restraints excluded: chain J residue 480 THR Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 490 LEU Chi-restraints excluded: chain J residue 506 ASN Chi-restraints excluded: chain J residue 507 VAL Chi-restraints excluded: chain J residue 513 ILE Chi-restraints excluded: chain J residue 517 GLU Chi-restraints excluded: chain K residue 190 VAL Chi-restraints excluded: chain K residue 211 ILE Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 311 VAL Chi-restraints excluded: chain K residue 323 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 367 VAL Chi-restraints excluded: chain K residue 372 VAL Chi-restraints excluded: chain K residue 391 THR Chi-restraints excluded: chain K residue 442 THR Chi-restraints excluded: chain K residue 450 VAL Chi-restraints excluded: chain K residue 461 VAL Chi-restraints excluded: chain K residue 469 VAL Chi-restraints excluded: chain K residue 473 THR Chi-restraints excluded: chain K residue 480 THR Chi-restraints excluded: chain K residue 506 ASN Chi-restraints excluded: chain K residue 507 VAL Chi-restraints excluded: chain K residue 514 GLU Chi-restraints excluded: chain L residue 270 VAL Chi-restraints excluded: chain L residue 287 VAL Chi-restraints excluded: chain L residue 294 VAL Chi-restraints excluded: chain L residue 310 ILE Chi-restraints excluded: chain L residue 311 VAL Chi-restraints excluded: chain L residue 323 THR Chi-restraints excluded: chain L residue 366 THR Chi-restraints excluded: chain L residue 367 VAL Chi-restraints excluded: chain L residue 372 VAL Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 386 ASN Chi-restraints excluded: chain L residue 410 ILE Chi-restraints excluded: chain L residue 411 ARG Chi-restraints excluded: chain L residue 419 ASP Chi-restraints excluded: chain L residue 442 THR Chi-restraints excluded: chain L residue 444 VAL Chi-restraints excluded: chain L residue 450 VAL Chi-restraints excluded: chain L residue 458 ILE Chi-restraints excluded: chain L residue 473 THR Chi-restraints excluded: chain L residue 480 THR Chi-restraints excluded: chain L residue 506 ASN Chi-restraints excluded: chain L residue 507 VAL Chi-restraints excluded: chain L residue 510 VAL Chi-restraints excluded: chain L residue 513 ILE Chi-restraints excluded: chain L residue 554 LEU Chi-restraints excluded: chain M residue 192 ASP Chi-restraints excluded: chain M residue 270 VAL Chi-restraints excluded: chain M residue 294 VAL Chi-restraints excluded: chain M residue 304 VAL Chi-restraints excluded: chain M residue 311 VAL Chi-restraints excluded: chain M residue 323 THR Chi-restraints excluded: chain M residue 326 SER Chi-restraints excluded: chain M residue 360 GLU Chi-restraints excluded: chain M residue 367 VAL Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 GLN Chi-restraints excluded: chain M residue 377 GLU Chi-restraints excluded: chain M residue 386 ASN Chi-restraints excluded: chain M residue 402 GLU Chi-restraints excluded: chain M residue 410 ILE Chi-restraints excluded: chain M residue 413 LEU Chi-restraints excluded: chain M residue 419 ASP Chi-restraints excluded: chain M residue 424 MET Chi-restraints excluded: chain M residue 442 THR Chi-restraints excluded: chain M residue 461 VAL Chi-restraints excluded: chain M residue 469 VAL Chi-restraints excluded: chain M residue 473 THR Chi-restraints excluded: chain M residue 480 THR Chi-restraints excluded: chain M residue 492 LEU Chi-restraints excluded: chain M residue 506 ASN Chi-restraints excluded: chain M residue 513 ILE Chi-restraints excluded: chain N residue 270 VAL Chi-restraints excluded: chain N residue 294 VAL Chi-restraints excluded: chain N residue 311 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 347 LEU Chi-restraints excluded: chain N residue 367 VAL Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain N residue 410 ILE Chi-restraints excluded: chain N residue 413 LEU Chi-restraints excluded: chain N residue 415 ARG Chi-restraints excluded: chain N residue 442 THR Chi-restraints excluded: chain N residue 473 THR Chi-restraints excluded: chain N residue 480 THR Chi-restraints excluded: chain N residue 506 ASN Chi-restraints excluded: chain N residue 507 VAL Chi-restraints excluded: chain N residue 517 GLU Chi-restraints excluded: chain N residue 520 ASP Chi-restraints excluded: chain N residue 522 LEU Chi-restraints excluded: chain N residue 533 ILE Chi-restraints excluded: chain O residue 202 MET Chi-restraints excluded: chain O residue 252 MET Chi-restraints excluded: chain O residue 269 ILE Chi-restraints excluded: chain O residue 294 VAL Chi-restraints excluded: chain O residue 305 GLU Chi-restraints excluded: chain O residue 311 VAL Chi-restraints excluded: chain O residue 323 THR Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 367 VAL Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 376 GLN Chi-restraints excluded: chain O residue 419 ASP Chi-restraints excluded: chain O residue 432 ASN Chi-restraints excluded: chain O residue 442 THR Chi-restraints excluded: chain O residue 444 VAL Chi-restraints excluded: chain O residue 458 ILE Chi-restraints excluded: chain O residue 461 VAL Chi-restraints excluded: chain O residue 473 THR Chi-restraints excluded: chain O residue 480 THR Chi-restraints excluded: chain O residue 492 LEU Chi-restraints excluded: chain O residue 505 SER Chi-restraints excluded: chain O residue 506 ASN Chi-restraints excluded: chain O residue 507 VAL Chi-restraints excluded: chain O residue 513 ILE Chi-restraints excluded: chain O residue 552 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 525 random chunks: chunk 330 optimal weight: 9.9990 chunk 443 optimal weight: 0.7980 chunk 127 optimal weight: 2.9990 chunk 384 optimal weight: 2.9990 chunk 61 optimal weight: 2.9990 chunk 115 optimal weight: 2.9990 chunk 417 optimal weight: 0.8980 chunk 174 optimal weight: 0.0010 chunk 428 optimal weight: 0.9990 chunk 52 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 overall best weight: 0.9390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 200 GLN ** A 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 506 ASN ** C 532 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 463 HIS E 266 ASN ** E 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 482 GLN ** F 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 463 HIS ** F 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 532 ASN ** G 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 303 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 463 HIS ** I 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 506 ASN K 547 GLN ** L 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 378 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 463 HIS L 506 ASN ** M 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 477 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 286 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 376 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.161474 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3338 r_free = 0.3338 target = 0.120776 restraints weight = 52992.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.125307 restraints weight = 30885.801| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.128234 restraints weight = 22515.823| |-----------------------------------------------------------------------------| r_work (final): 0.2984 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8348 moved from start: 0.5733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.109 41550 Z= 0.270 Angle : 0.761 12.021 56385 Z= 0.373 Chirality : 0.047 0.210 6750 Planarity : 0.005 0.061 7260 Dihedral : 5.445 54.612 5739 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 11.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.42 % Favored : 94.58 % Rotamer: Outliers : 9.10 % Allowed : 27.55 % Favored : 63.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.14 % 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: -2.04 (0.11), residues: 5310 helix: -1.25 (0.21), residues: 660 sheet: -0.90 (0.10), residues: 2415 loop : -1.77 (0.12), residues: 2235 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP G 549 HIS 0.009 0.001 HIS F 463 PHE 0.024 0.002 PHE G 289 TYR 0.024 0.002 TYR H 272 ARG 0.006 0.000 ARG D 193 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 14404.52 seconds wall clock time: 256 minutes 33.41 seconds (15393.41 seconds total)