Starting phenix.real_space_refine on Fri Jan 16 19:09:49 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ftf_29425/01_2026/8ftf_29425.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ftf_29425/01_2026/8ftf_29425.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8ftf_29425/01_2026/8ftf_29425.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ftf_29425/01_2026/8ftf_29425.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8ftf_29425/01_2026/8ftf_29425.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ftf_29425/01_2026/8ftf_29425.map" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 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 99 5.16 5 C 25410 2.51 5 N 7689 2.21 5 O 8448 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5927/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 41646 Number of models: 1 Model: "" Number of chains: 1 Chain: "A" Number of atoms: 1262 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1262 Classifications: {'peptide': 165} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PTRANS': 6, 'TRANS': 158} Chain breaks: 1 Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 28 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'ASN:plan1': 1, 'ARG:plan': 2, 'GLN:plan1': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 21 Restraints were copied for chains: B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, V, W, X, Y, Z, AA, BA, CA, DA, EA, FA, GA, HA Time building chain proxies: 3.41, per 1000 atoms: 0.08 Number of scatterers: 41646 At special positions: 0 Unit cell: (261.504, 262.412, 105.328, 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 99 16.00 O 8448 8.00 N 7689 7.00 C 25410 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 3.37 Conformation dependent library (CDL) restraints added in 1.8 seconds 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10230 Finding SS restraints... Secondary structure from input PDB file: 66 helices and 35 sheets defined 28.5% alpha, 35.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.57 Creating SS restraints... Processing helix chain 'A' and resid 228 through 258 removed outlier: 3.536A pdb=" N LYS A 236 " --> pdb=" O ASP A 232 " (cutoff:3.500A) Proline residue: A 255 - end of helix Processing helix chain 'A' and resid 405 through 421 Processing helix chain 'B' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS B 236 " --> pdb=" O ASP B 232 " (cutoff:3.500A) Proline residue: B 255 - end of helix Processing helix chain 'B' and resid 405 through 421 Processing helix chain 'C' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS C 236 " --> pdb=" O ASP C 232 " (cutoff:3.500A) Proline residue: C 255 - end of helix Processing helix chain 'C' and resid 405 through 421 Processing helix chain 'D' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS D 236 " --> pdb=" O ASP D 232 " (cutoff:3.500A) Proline residue: D 255 - end of helix Processing helix chain 'D' and resid 405 through 421 Processing helix chain 'E' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS E 236 " --> pdb=" O ASP E 232 " (cutoff:3.500A) Proline residue: E 255 - end of helix Processing helix chain 'E' and resid 405 through 421 Processing helix chain 'F' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS F 236 " --> pdb=" O ASP F 232 " (cutoff:3.500A) Proline residue: F 255 - end of helix Processing helix chain 'F' and resid 405 through 421 Processing helix chain 'G' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS G 236 " --> pdb=" O ASP G 232 " (cutoff:3.500A) Proline residue: G 255 - end of helix Processing helix chain 'G' and resid 405 through 421 Processing helix chain 'H' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS H 236 " --> pdb=" O ASP H 232 " (cutoff:3.500A) Proline residue: H 255 - end of helix Processing helix chain 'H' and resid 405 through 421 Processing helix chain 'I' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS I 236 " --> pdb=" O ASP I 232 " (cutoff:3.500A) Proline residue: I 255 - end of helix Processing helix chain 'I' and resid 405 through 421 Processing helix chain 'J' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS J 236 " --> pdb=" O ASP J 232 " (cutoff:3.500A) Proline residue: J 255 - end of helix Processing helix chain 'J' and resid 405 through 421 Processing helix chain 'K' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS K 236 " --> pdb=" O ASP K 232 " (cutoff:3.500A) Proline residue: K 255 - end of helix Processing helix chain 'K' and resid 405 through 421 Processing helix chain 'L' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS L 236 " --> pdb=" O ASP L 232 " (cutoff:3.500A) Proline residue: L 255 - end of helix Processing helix chain 'L' and resid 405 through 421 Processing helix chain 'M' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS M 236 " --> pdb=" O ASP M 232 " (cutoff:3.500A) Proline residue: M 255 - end of helix Processing helix chain 'M' and resid 405 through 421 Processing helix chain 'N' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS N 236 " --> pdb=" O ASP N 232 " (cutoff:3.500A) Proline residue: N 255 - end of helix Processing helix chain 'N' and resid 405 through 421 Processing helix chain 'O' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS O 236 " --> pdb=" O ASP O 232 " (cutoff:3.500A) Proline residue: O 255 - end of helix Processing helix chain 'O' and resid 405 through 421 Processing helix chain 'P' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS P 236 " --> pdb=" O ASP P 232 " (cutoff:3.500A) Proline residue: P 255 - end of helix Processing helix chain 'P' and resid 405 through 421 Processing helix chain 'Q' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS Q 236 " --> pdb=" O ASP Q 232 " (cutoff:3.500A) Proline residue: Q 255 - end of helix Processing helix chain 'Q' and resid 405 through 421 Processing helix chain 'R' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS R 236 " --> pdb=" O ASP R 232 " (cutoff:3.500A) Proline residue: R 255 - end of helix Processing helix chain 'R' and resid 405 through 421 Processing helix chain 'S' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS S 236 " --> pdb=" O ASP S 232 " (cutoff:3.500A) Proline residue: S 255 - end of helix Processing helix chain 'S' and resid 405 through 421 Processing helix chain 'T' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS T 236 " --> pdb=" O ASP T 232 " (cutoff:3.500A) Proline residue: T 255 - end of helix Processing helix chain 'T' and resid 405 through 421 Processing helix chain 'V' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS V 236 " --> pdb=" O ASP V 232 " (cutoff:3.500A) Proline residue: V 255 - end of helix Processing helix chain 'V' and resid 405 through 421 Processing helix chain 'W' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS W 236 " --> pdb=" O ASP W 232 " (cutoff:3.500A) Proline residue: W 255 - end of helix Processing helix chain 'W' and resid 405 through 421 Processing helix chain 'X' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS X 236 " --> pdb=" O ASP X 232 " (cutoff:3.500A) Proline residue: X 255 - end of helix Processing helix chain 'X' and resid 405 through 421 Processing helix chain 'Y' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYS Y 236 " --> pdb=" O ASP Y 232 " (cutoff:3.500A) Proline residue: Y 255 - end of helix Processing helix chain 'Y' and resid 405 through 421 Processing helix chain 'Z' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYS Z 236 " --> pdb=" O ASP Z 232 " (cutoff:3.500A) Proline residue: Z 255 - end of helix Processing helix chain 'Z' and resid 405 through 421 Processing helix chain 'AA' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYSAA 236 " --> pdb=" O ASPAA 232 " (cutoff:3.500A) Proline residue: AA 255 - end of helix Processing helix chain 'AA' and resid 405 through 421 Processing helix chain 'BA' and resid 229 through 258 removed outlier: 3.537A pdb=" N LYSBA 236 " --> pdb=" O ASPBA 232 " (cutoff:3.500A) Proline residue: BA 255 - end of helix Processing helix chain 'BA' and resid 405 through 421 Processing helix chain 'CA' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYSCA 236 " --> pdb=" O ASPCA 232 " (cutoff:3.500A) Proline residue: CA 255 - end of helix Processing helix chain 'CA' and resid 405 through 421 Processing helix chain 'DA' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYSDA 236 " --> pdb=" O ASPDA 232 " (cutoff:3.500A) Proline residue: DA 255 - end of helix Processing helix chain 'DA' and resid 405 through 421 Processing helix chain 'EA' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYSEA 236 " --> pdb=" O ASPEA 232 " (cutoff:3.500A) Proline residue: EA 255 - end of helix Processing helix chain 'EA' and resid 405 through 421 Processing helix chain 'FA' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYSFA 236 " --> pdb=" O ASPFA 232 " (cutoff:3.500A) Proline residue: FA 255 - end of helix Processing helix chain 'FA' and resid 405 through 421 Processing helix chain 'GA' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYSGA 236 " --> pdb=" O ASPGA 232 " (cutoff:3.500A) Proline residue: GA 255 - end of helix Processing helix chain 'GA' and resid 405 through 421 Processing helix chain 'HA' and resid 229 through 258 removed outlier: 3.536A pdb=" N LYSHA 236 " --> pdb=" O ASPHA 232 " (cutoff:3.500A) Proline residue: HA 255 - end of helix Processing helix chain 'HA' and resid 405 through 421 Processing sheet with id=AA1, first strand: chain 'A' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS A 263 " --> pdb=" O VAL A 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL A 389 " --> pdb=" O HIS A 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN A 265 " --> pdb=" O VAL A 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL A 387 " --> pdb=" O GLN A 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR A 267 " --> pdb=" O LEU A 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU A 385 " --> pdb=" O THR A 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN A 269 " --> pdb=" O GLU A 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP A 381 " --> pdb=" O ASP A 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR A 429 " --> pdb=" O GLU A 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU A 385 " --> pdb=" O THR A 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN A 431 " --> pdb=" O LEU A 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL A 387 " --> pdb=" O ASN A 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL A 433 " --> pdb=" O VAL A 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL A 389 " --> pdb=" O VAL A 433 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 274 through 281 Processing sheet with id=AA3, first strand: chain 'A' and resid 293 through 304 removed outlier: 4.088A pdb=" N SER A 295 " --> pdb=" O ASN A 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN A 303 " --> pdb=" O SER A 357 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL B 304 " --> pdb=" O ARG A 356 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ARG B 294 " --> pdb=" O TYR A 366 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER B 295 " --> pdb=" O ASN B 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN B 303 " --> pdb=" O SER B 357 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N VAL C 304 " --> pdb=" O ARG B 356 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ARG C 294 " --> pdb=" O TYR B 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SER C 295 " --> pdb=" O ASN C 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN C 303 " --> pdb=" O SER C 357 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL D 304 " --> pdb=" O ARG C 356 " (cutoff:3.500A) removed outlier: 5.833A pdb=" N ARG D 294 " --> pdb=" O TYR C 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER D 295 " --> pdb=" O ASN D 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN D 303 " --> pdb=" O SER D 357 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL E 304 " --> pdb=" O ARG D 356 " (cutoff:3.500A) removed outlier: 5.860A pdb=" N ARG E 294 " --> pdb=" O TYR D 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER E 295 " --> pdb=" O ASN E 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN E 303 " --> pdb=" O SER E 357 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL F 304 " --> pdb=" O ARG E 356 " (cutoff:3.500A) removed outlier: 5.873A pdb=" N ARG F 294 " --> pdb=" O TYR E 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER F 295 " --> pdb=" O ASN F 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN F 303 " --> pdb=" O SER F 357 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL G 304 " --> pdb=" O ARG F 356 " (cutoff:3.500A) removed outlier: 5.829A pdb=" N ARG G 294 " --> pdb=" O TYR F 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER G 295 " --> pdb=" O ASN G 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN G 303 " --> pdb=" O SER G 357 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL H 304 " --> pdb=" O ARG G 356 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ARG H 294 " --> pdb=" O TYR G 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SER H 295 " --> pdb=" O ASN H 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN H 303 " --> pdb=" O SER H 357 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL I 304 " --> pdb=" O ARG H 356 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ARG I 294 " --> pdb=" O TYR H 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SER I 295 " --> pdb=" O ASN I 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN I 303 " --> pdb=" O SER I 357 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL J 304 " --> pdb=" O ARG I 356 " (cutoff:3.500A) removed outlier: 5.842A pdb=" N ARG J 294 " --> pdb=" O TYR I 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER J 295 " --> pdb=" O ASN J 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN J 303 " --> pdb=" O SER J 357 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL K 304 " --> pdb=" O ARG J 356 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N ARG K 294 " --> pdb=" O TYR J 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SER K 295 " --> pdb=" O ASN K 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN K 303 " --> pdb=" O SER K 357 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL L 304 " --> pdb=" O ARG K 356 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N ARG L 294 " --> pdb=" O TYR K 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER L 295 " --> pdb=" O ASN L 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN L 303 " --> pdb=" O SER L 357 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL M 304 " --> pdb=" O ARG L 356 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ARG M 294 " --> pdb=" O TYR L 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SER M 295 " --> pdb=" O ASN M 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN M 303 " --> pdb=" O SER M 357 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N VAL N 304 " --> pdb=" O ARG M 356 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ARG N 294 " --> pdb=" O TYR M 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER N 295 " --> pdb=" O ASN N 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN N 303 " --> pdb=" O SER N 357 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL O 304 " --> pdb=" O ARG N 356 " (cutoff:3.500A) removed outlier: 5.859A pdb=" N ARG O 294 " --> pdb=" O TYR N 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER O 295 " --> pdb=" O ASN O 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN O 303 " --> pdb=" O SER O 357 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N VAL P 304 " --> pdb=" O ARG O 356 " (cutoff:3.500A) removed outlier: 5.845A pdb=" N ARG P 294 " --> pdb=" O TYR O 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER P 295 " --> pdb=" O ASN P 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN P 303 " --> pdb=" O SER P 357 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL Q 304 " --> pdb=" O ARG P 356 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ARG Q 294 " --> pdb=" O TYR P 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SER Q 295 " --> pdb=" O ASN Q 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN Q 303 " --> pdb=" O SER Q 357 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N VAL R 304 " --> pdb=" O ARG Q 356 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N ARG R 294 " --> pdb=" O TYR Q 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER R 295 " --> pdb=" O ASN R 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN R 303 " --> pdb=" O SER R 357 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL S 304 " --> pdb=" O ARG R 356 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ARG S 294 " --> pdb=" O TYR R 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER S 295 " --> pdb=" O ASN S 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN S 303 " --> pdb=" O SER S 357 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N VAL T 304 " --> pdb=" O ARG S 356 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ARG T 294 " --> pdb=" O TYR S 366 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N SER T 295 " --> pdb=" O ASN T 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN T 303 " --> pdb=" O SER T 357 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N VAL V 304 " --> pdb=" O ARG T 356 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N ARG V 294 " --> pdb=" O TYR T 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER V 295 " --> pdb=" O ASN V 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN V 303 " --> pdb=" O SER V 357 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N VAL W 304 " --> pdb=" O ARG V 356 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N ARG W 294 " --> pdb=" O TYR V 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER W 295 " --> pdb=" O ASN W 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN W 303 " --> pdb=" O SER W 357 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL X 304 " --> pdb=" O ARG W 356 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ARG X 294 " --> pdb=" O TYR W 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER X 295 " --> pdb=" O ASN X 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN X 303 " --> pdb=" O SER X 357 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N VAL Y 304 " --> pdb=" O ARG X 356 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N ARG Y 294 " --> pdb=" O TYR X 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER Y 295 " --> pdb=" O ASN Y 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN Y 303 " --> pdb=" O SER Y 357 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL Z 304 " --> pdb=" O ARG Y 356 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ARG Z 294 " --> pdb=" O TYR Y 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SER Z 295 " --> pdb=" O ASN Z 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLN Z 303 " --> pdb=" O SER Z 357 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VALAA 304 " --> pdb=" O ARG Z 356 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N ARGAA 294 " --> pdb=" O TYR Z 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SERAA 295 " --> pdb=" O ASNAA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNAA 303 " --> pdb=" O SERAA 357 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VALBA 304 " --> pdb=" O ARGAA 356 " (cutoff:3.500A) removed outlier: 5.874A pdb=" N ARGBA 294 " --> pdb=" O TYRAA 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SERBA 295 " --> pdb=" O ASNBA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNBA 303 " --> pdb=" O SERBA 357 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VALCA 304 " --> pdb=" O ARGBA 356 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N ARGCA 294 " --> pdb=" O TYRBA 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SERCA 295 " --> pdb=" O ASNCA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNCA 303 " --> pdb=" O SERCA 357 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VALDA 304 " --> pdb=" O ARGCA 356 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ARGDA 294 " --> pdb=" O TYRCA 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SERDA 295 " --> pdb=" O ASNDA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNDA 303 " --> pdb=" O SERDA 357 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N VALEA 304 " --> pdb=" O ARGDA 356 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N ARGEA 294 " --> pdb=" O TYRDA 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SEREA 295 " --> pdb=" O ASNEA 365 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLNEA 303 " --> pdb=" O SEREA 357 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VALFA 304 " --> pdb=" O ARGEA 356 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLUFA 302 " --> pdb=" O THREA 358 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N ARGFA 294 " --> pdb=" O TYREA 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SERFA 295 " --> pdb=" O ASNFA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNFA 303 " --> pdb=" O SERFA 357 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VALGA 304 " --> pdb=" O ARGFA 356 " (cutoff:3.500A) removed outlier: 5.827A pdb=" N ARGGA 294 " --> pdb=" O TYRFA 366 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N SERGA 295 " --> pdb=" O ASNGA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNGA 303 " --> pdb=" O SERGA 357 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VALHA 304 " --> pdb=" O ARGGA 356 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N ARGHA 294 " --> pdb=" O TYRGA 366 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N SERHA 295 " --> pdb=" O ASNHA 365 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLNHA 303 " --> pdb=" O SERHA 357 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 304 " --> pdb=" O ARGHA 356 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ARG A 294 " --> pdb=" O TYRHA 366 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS B 263 " --> pdb=" O VAL B 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL B 389 " --> pdb=" O HIS B 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN B 265 " --> pdb=" O VAL B 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL B 387 " --> pdb=" O GLN B 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR B 267 " --> pdb=" O LEU B 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU B 385 " --> pdb=" O THR B 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN B 269 " --> pdb=" O GLU B 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP B 381 " --> pdb=" O ASP B 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR B 429 " --> pdb=" O GLU B 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU B 385 " --> pdb=" O THR B 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN B 431 " --> pdb=" O LEU B 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL B 387 " --> pdb=" O ASN B 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL B 433 " --> pdb=" O VAL B 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL B 389 " --> pdb=" O VAL B 433 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS C 263 " --> pdb=" O VAL C 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL C 389 " --> pdb=" O HIS C 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN C 265 " --> pdb=" O VAL C 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL C 387 " --> pdb=" O GLN C 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR C 267 " --> pdb=" O LEU C 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU C 385 " --> pdb=" O THR C 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN C 269 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP C 381 " --> pdb=" O ASP C 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR C 429 " --> pdb=" O GLU C 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU C 385 " --> pdb=" O THR C 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN C 431 " --> pdb=" O LEU C 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL C 387 " --> pdb=" O ASN C 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL C 433 " --> pdb=" O VAL C 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL C 389 " --> pdb=" O VAL C 433 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS D 263 " --> pdb=" O VAL D 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL D 389 " --> pdb=" O HIS D 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN D 265 " --> pdb=" O VAL D 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL D 387 " --> pdb=" O GLN D 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR D 267 " --> pdb=" O LEU D 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU D 385 " --> pdb=" O THR D 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN D 269 " --> pdb=" O GLU D 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP D 381 " --> pdb=" O ASP D 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR D 429 " --> pdb=" O GLU D 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU D 385 " --> pdb=" O THR D 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN D 431 " --> pdb=" O LEU D 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL D 387 " --> pdb=" O ASN D 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL D 433 " --> pdb=" O VAL D 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL D 389 " --> pdb=" O VAL D 433 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS E 263 " --> pdb=" O VAL E 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL E 389 " --> pdb=" O HIS E 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN E 265 " --> pdb=" O VAL E 387 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N VAL E 387 " --> pdb=" O GLN E 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR E 267 " --> pdb=" O LEU E 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU E 385 " --> pdb=" O THR E 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN E 269 " --> pdb=" O GLU E 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP E 381 " --> pdb=" O ASP E 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR E 429 " --> pdb=" O GLU E 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU E 385 " --> pdb=" O THR E 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN E 431 " --> pdb=" O LEU E 385 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL E 387 " --> pdb=" O ASN E 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL E 433 " --> pdb=" O VAL E 387 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N VAL E 389 " --> pdb=" O VAL E 433 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'F' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS F 263 " --> pdb=" O VAL F 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL F 389 " --> pdb=" O HIS F 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN F 265 " --> pdb=" O VAL F 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL F 387 " --> pdb=" O GLN F 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR F 267 " --> pdb=" O LEU F 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU F 385 " --> pdb=" O THR F 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN F 269 " --> pdb=" O GLU F 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP F 381 " --> pdb=" O ASP F 271 " (cutoff:3.500A) removed outlier: 8.651A pdb=" N THR F 429 " --> pdb=" O GLU F 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU F 385 " --> pdb=" O THR F 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN F 431 " --> pdb=" O LEU F 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL F 387 " --> pdb=" O ASN F 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL F 433 " --> pdb=" O VAL F 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL F 389 " --> pdb=" O VAL F 433 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'G' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS G 263 " --> pdb=" O VAL G 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL G 389 " --> pdb=" O HIS G 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN G 265 " --> pdb=" O VAL G 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL G 387 " --> pdb=" O GLN G 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR G 267 " --> pdb=" O LEU G 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU G 385 " --> pdb=" O THR G 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN G 269 " --> pdb=" O GLU G 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP G 381 " --> pdb=" O ASP G 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR G 429 " --> pdb=" O GLU G 383 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N LEU G 385 " --> pdb=" O THR G 429 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ASN G 431 " --> pdb=" O LEU G 385 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL G 387 " --> pdb=" O ASN G 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL G 433 " --> pdb=" O VAL G 387 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N VAL G 389 " --> pdb=" O VAL G 433 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'H' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS H 263 " --> pdb=" O VAL H 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL H 389 " --> pdb=" O HIS H 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN H 265 " --> pdb=" O VAL H 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL H 387 " --> pdb=" O GLN H 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR H 267 " --> pdb=" O LEU H 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU H 385 " --> pdb=" O THR H 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN H 269 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP H 381 " --> pdb=" O ASP H 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR H 429 " --> pdb=" O GLU H 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU H 385 " --> pdb=" O THR H 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN H 431 " --> pdb=" O LEU H 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL H 387 " --> pdb=" O ASN H 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL H 433 " --> pdb=" O VAL H 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL H 389 " --> pdb=" O VAL H 433 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'I' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS I 263 " --> pdb=" O VAL I 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL I 389 " --> pdb=" O HIS I 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN I 265 " --> pdb=" O VAL I 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL I 387 " --> pdb=" O GLN I 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR I 267 " --> pdb=" O LEU I 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU I 385 " --> pdb=" O THR I 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN I 269 " --> pdb=" O GLU I 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP I 381 " --> pdb=" O ASP I 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR I 429 " --> pdb=" O GLU I 383 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LEU I 385 " --> pdb=" O THR I 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN I 431 " --> pdb=" O LEU I 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL I 387 " --> pdb=" O ASN I 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VAL I 433 " --> pdb=" O VAL I 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL I 389 " --> pdb=" O VAL I 433 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'J' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS J 263 " --> pdb=" O VAL J 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL J 389 " --> pdb=" O HIS J 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN J 265 " --> pdb=" O VAL J 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL J 387 " --> pdb=" O GLN J 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR J 267 " --> pdb=" O LEU J 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU J 385 " --> pdb=" O THR J 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN J 269 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP J 381 " --> pdb=" O ASP J 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR J 429 " --> pdb=" O GLU J 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU J 385 " --> pdb=" O THR J 429 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ASN J 431 " --> pdb=" O LEU J 385 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL J 387 " --> pdb=" O ASN J 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL J 433 " --> pdb=" O VAL J 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL J 389 " --> pdb=" O VAL J 433 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'K' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS K 263 " --> pdb=" O VAL K 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL K 389 " --> pdb=" O HIS K 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN K 265 " --> pdb=" O VAL K 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL K 387 " --> pdb=" O GLN K 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR K 267 " --> pdb=" O LEU K 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU K 385 " --> pdb=" O THR K 267 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLN K 269 " --> pdb=" O GLU K 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP K 381 " --> pdb=" O ASP K 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR K 429 " --> pdb=" O GLU K 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU K 385 " --> pdb=" O THR K 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN K 431 " --> pdb=" O LEU K 385 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL K 387 " --> pdb=" O ASN K 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL K 433 " --> pdb=" O VAL K 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL K 389 " --> pdb=" O VAL K 433 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'L' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS L 263 " --> pdb=" O VAL L 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL L 389 " --> pdb=" O HIS L 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN L 265 " --> pdb=" O VAL L 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL L 387 " --> pdb=" O GLN L 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR L 267 " --> pdb=" O LEU L 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU L 385 " --> pdb=" O THR L 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN L 269 " --> pdb=" O GLU L 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP L 381 " --> pdb=" O ASP L 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR L 429 " --> pdb=" O GLU L 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU L 385 " --> pdb=" O THR L 429 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ASN L 431 " --> pdb=" O LEU L 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL L 387 " --> pdb=" O ASN L 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL L 433 " --> pdb=" O VAL L 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL L 389 " --> pdb=" O VAL L 433 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'M' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS M 263 " --> pdb=" O VAL M 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL M 389 " --> pdb=" O HIS M 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN M 265 " --> pdb=" O VAL M 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL M 387 " --> pdb=" O GLN M 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR M 267 " --> pdb=" O LEU M 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU M 385 " --> pdb=" O THR M 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN M 269 " --> pdb=" O GLU M 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP M 381 " --> pdb=" O ASP M 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR M 429 " --> pdb=" O GLU M 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU M 385 " --> pdb=" O THR M 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN M 431 " --> pdb=" O LEU M 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL M 387 " --> pdb=" O ASN M 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VAL M 433 " --> pdb=" O VAL M 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL M 389 " --> pdb=" O VAL M 433 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'N' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS N 263 " --> pdb=" O VAL N 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL N 389 " --> pdb=" O HIS N 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN N 265 " --> pdb=" O VAL N 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL N 387 " --> pdb=" O GLN N 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR N 267 " --> pdb=" O LEU N 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU N 385 " --> pdb=" O THR N 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN N 269 " --> pdb=" O GLU N 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP N 381 " --> pdb=" O ASP N 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR N 429 " --> pdb=" O GLU N 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU N 385 " --> pdb=" O THR N 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN N 431 " --> pdb=" O LEU N 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL N 387 " --> pdb=" O ASN N 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VAL N 433 " --> pdb=" O VAL N 387 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N VAL N 389 " --> pdb=" O VAL N 433 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'O' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS O 263 " --> pdb=" O VAL O 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL O 389 " --> pdb=" O HIS O 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN O 265 " --> pdb=" O VAL O 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL O 387 " --> pdb=" O GLN O 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR O 267 " --> pdb=" O LEU O 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU O 385 " --> pdb=" O THR O 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN O 269 " --> pdb=" O GLU O 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP O 381 " --> pdb=" O ASP O 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR O 429 " --> pdb=" O GLU O 383 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N LEU O 385 " --> pdb=" O THR O 429 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ASN O 431 " --> pdb=" O LEU O 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL O 387 " --> pdb=" O ASN O 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL O 433 " --> pdb=" O VAL O 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL O 389 " --> pdb=" O VAL O 433 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'P' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS P 263 " --> pdb=" O VAL P 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL P 389 " --> pdb=" O HIS P 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN P 265 " --> pdb=" O VAL P 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL P 387 " --> pdb=" O GLN P 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR P 267 " --> pdb=" O LEU P 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU P 385 " --> pdb=" O THR P 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN P 269 " --> pdb=" O GLU P 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP P 381 " --> pdb=" O ASP P 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR P 429 " --> pdb=" O GLU P 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU P 385 " --> pdb=" O THR P 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN P 431 " --> pdb=" O LEU P 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL P 387 " --> pdb=" O ASN P 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL P 433 " --> pdb=" O VAL P 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL P 389 " --> pdb=" O VAL P 433 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'Q' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS Q 263 " --> pdb=" O VAL Q 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL Q 389 " --> pdb=" O HIS Q 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN Q 265 " --> pdb=" O VAL Q 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL Q 387 " --> pdb=" O GLN Q 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR Q 267 " --> pdb=" O LEU Q 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU Q 385 " --> pdb=" O THR Q 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN Q 269 " --> pdb=" O GLU Q 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP Q 381 " --> pdb=" O ASP Q 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR Q 429 " --> pdb=" O GLU Q 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU Q 385 " --> pdb=" O THR Q 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN Q 431 " --> pdb=" O LEU Q 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL Q 387 " --> pdb=" O ASN Q 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VAL Q 433 " --> pdb=" O VAL Q 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL Q 389 " --> pdb=" O VAL Q 433 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'R' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS R 263 " --> pdb=" O VAL R 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL R 389 " --> pdb=" O HIS R 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN R 265 " --> pdb=" O VAL R 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL R 387 " --> pdb=" O GLN R 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR R 267 " --> pdb=" O LEU R 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU R 385 " --> pdb=" O THR R 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN R 269 " --> pdb=" O GLU R 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP R 381 " --> pdb=" O ASP R 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR R 429 " --> pdb=" O GLU R 383 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N LEU R 385 " --> pdb=" O THR R 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN R 431 " --> pdb=" O LEU R 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL R 387 " --> pdb=" O ASN R 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL R 433 " --> pdb=" O VAL R 387 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N VAL R 389 " --> pdb=" O VAL R 433 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'S' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS S 263 " --> pdb=" O VAL S 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL S 389 " --> pdb=" O HIS S 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN S 265 " --> pdb=" O VAL S 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL S 387 " --> pdb=" O GLN S 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR S 267 " --> pdb=" O LEU S 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU S 385 " --> pdb=" O THR S 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN S 269 " --> pdb=" O GLU S 383 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASP S 381 " --> pdb=" O ASP S 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR S 429 " --> pdb=" O GLU S 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU S 385 " --> pdb=" O THR S 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN S 431 " --> pdb=" O LEU S 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL S 387 " --> pdb=" O ASN S 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL S 433 " --> pdb=" O VAL S 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL S 389 " --> pdb=" O VAL S 433 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'T' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS T 263 " --> pdb=" O VAL T 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL T 389 " --> pdb=" O HIS T 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN T 265 " --> pdb=" O VAL T 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL T 387 " --> pdb=" O GLN T 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR T 267 " --> pdb=" O LEU T 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU T 385 " --> pdb=" O THR T 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN T 269 " --> pdb=" O GLU T 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP T 381 " --> pdb=" O ASP T 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR T 429 " --> pdb=" O GLU T 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU T 385 " --> pdb=" O THR T 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN T 431 " --> pdb=" O LEU T 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL T 387 " --> pdb=" O ASN T 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL T 433 " --> pdb=" O VAL T 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL T 389 " --> pdb=" O VAL T 433 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'V' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS V 263 " --> pdb=" O VAL V 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL V 389 " --> pdb=" O HIS V 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN V 265 " --> pdb=" O VAL V 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL V 387 " --> pdb=" O GLN V 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR V 267 " --> pdb=" O LEU V 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU V 385 " --> pdb=" O THR V 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN V 269 " --> pdb=" O GLU V 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP V 381 " --> pdb=" O ASP V 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR V 429 " --> pdb=" O GLU V 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU V 385 " --> pdb=" O THR V 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASN V 431 " --> pdb=" O LEU V 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VAL V 387 " --> pdb=" O ASN V 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL V 433 " --> pdb=" O VAL V 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL V 389 " --> pdb=" O VAL V 433 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'W' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS W 263 " --> pdb=" O VAL W 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL W 389 " --> pdb=" O HIS W 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN W 265 " --> pdb=" O VAL W 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL W 387 " --> pdb=" O GLN W 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR W 267 " --> pdb=" O LEU W 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU W 385 " --> pdb=" O THR W 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN W 269 " --> pdb=" O GLU W 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP W 381 " --> pdb=" O ASP W 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR W 429 " --> pdb=" O GLU W 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU W 385 " --> pdb=" O THR W 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN W 431 " --> pdb=" O LEU W 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL W 387 " --> pdb=" O ASN W 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL W 433 " --> pdb=" O VAL W 387 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N VAL W 389 " --> pdb=" O VAL W 433 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'X' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS X 263 " --> pdb=" O VAL X 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL X 389 " --> pdb=" O HIS X 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN X 265 " --> pdb=" O VAL X 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL X 387 " --> pdb=" O GLN X 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR X 267 " --> pdb=" O LEU X 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU X 385 " --> pdb=" O THR X 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN X 269 " --> pdb=" O GLU X 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP X 381 " --> pdb=" O ASP X 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR X 429 " --> pdb=" O GLU X 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU X 385 " --> pdb=" O THR X 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN X 431 " --> pdb=" O LEU X 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL X 387 " --> pdb=" O ASN X 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL X 433 " --> pdb=" O VAL X 387 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N VAL X 389 " --> pdb=" O VAL X 433 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'Y' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS Y 263 " --> pdb=" O VAL Y 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL Y 389 " --> pdb=" O HIS Y 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN Y 265 " --> pdb=" O VAL Y 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL Y 387 " --> pdb=" O GLN Y 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR Y 267 " --> pdb=" O LEU Y 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEU Y 385 " --> pdb=" O THR Y 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN Y 269 " --> pdb=" O GLU Y 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASP Y 381 " --> pdb=" O ASP Y 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THR Y 429 " --> pdb=" O GLU Y 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU Y 385 " --> pdb=" O THR Y 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN Y 431 " --> pdb=" O LEU Y 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VAL Y 387 " --> pdb=" O ASN Y 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VAL Y 433 " --> pdb=" O VAL Y 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL Y 389 " --> pdb=" O VAL Y 433 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'Z' and resid 262 through 271 removed outlier: 6.914A pdb=" N HIS Z 263 " --> pdb=" O VAL Z 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL Z 389 " --> pdb=" O HIS Z 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLN Z 265 " --> pdb=" O VAL Z 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL Z 387 " --> pdb=" O GLN Z 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THR Z 267 " --> pdb=" O LEU Z 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU Z 385 " --> pdb=" O THR Z 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN Z 269 " --> pdb=" O GLU Z 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASP Z 381 " --> pdb=" O ASP Z 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THR Z 429 " --> pdb=" O GLU Z 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEU Z 385 " --> pdb=" O THR Z 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASN Z 431 " --> pdb=" O LEU Z 385 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VAL Z 387 " --> pdb=" O ASN Z 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VAL Z 433 " --> pdb=" O VAL Z 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VAL Z 389 " --> pdb=" O VAL Z 433 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'AA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISAA 263 " --> pdb=" O VALAA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALAA 389 " --> pdb=" O HISAA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNAA 265 " --> pdb=" O VALAA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALAA 387 " --> pdb=" O GLNAA 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THRAA 267 " --> pdb=" O LEUAA 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEUAA 385 " --> pdb=" O THRAA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNAA 269 " --> pdb=" O GLUAA 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASPAA 381 " --> pdb=" O ASPAA 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THRAA 429 " --> pdb=" O GLUAA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUAA 385 " --> pdb=" O THRAA 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASNAA 431 " --> pdb=" O LEUAA 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VALAA 387 " --> pdb=" O ASNAA 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VALAA 433 " --> pdb=" O VALAA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALAA 389 " --> pdb=" O VALAA 433 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'BA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISBA 263 " --> pdb=" O VALBA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALBA 389 " --> pdb=" O HISBA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNBA 265 " --> pdb=" O VALBA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALBA 387 " --> pdb=" O GLNBA 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THRBA 267 " --> pdb=" O LEUBA 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEUBA 385 " --> pdb=" O THRBA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNBA 269 " --> pdb=" O GLUBA 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASPBA 381 " --> pdb=" O ASPBA 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THRBA 429 " --> pdb=" O GLUBA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUBA 385 " --> pdb=" O THRBA 429 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ASNBA 431 " --> pdb=" O LEUBA 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALBA 387 " --> pdb=" O ASNBA 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VALBA 433 " --> pdb=" O VALBA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALBA 389 " --> pdb=" O VALBA 433 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'CA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISCA 263 " --> pdb=" O VALCA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALCA 389 " --> pdb=" O HISCA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNCA 265 " --> pdb=" O VALCA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALCA 387 " --> pdb=" O GLNCA 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THRCA 267 " --> pdb=" O LEUCA 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEUCA 385 " --> pdb=" O THRCA 267 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N GLNCA 269 " --> pdb=" O GLUCA 383 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ASPCA 381 " --> pdb=" O ASPCA 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THRCA 429 " --> pdb=" O GLUCA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUCA 385 " --> pdb=" O THRCA 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASNCA 431 " --> pdb=" O LEUCA 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALCA 387 " --> pdb=" O ASNCA 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VALCA 433 " --> pdb=" O VALCA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALCA 389 " --> pdb=" O VALCA 433 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'DA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISDA 263 " --> pdb=" O VALDA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALDA 389 " --> pdb=" O HISDA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNDA 265 " --> pdb=" O VALDA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALDA 387 " --> pdb=" O GLNDA 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THRDA 267 " --> pdb=" O LEUDA 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEUDA 385 " --> pdb=" O THRDA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNDA 269 " --> pdb=" O GLUDA 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASPDA 381 " --> pdb=" O ASPDA 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THRDA 429 " --> pdb=" O GLUDA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUDA 385 " --> pdb=" O THRDA 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASNDA 431 " --> pdb=" O LEUDA 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALDA 387 " --> pdb=" O ASNDA 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VALDA 433 " --> pdb=" O VALDA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALDA 389 " --> pdb=" O VALDA 433 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'EA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISEA 263 " --> pdb=" O VALEA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALEA 389 " --> pdb=" O HISEA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNEA 265 " --> pdb=" O VALEA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALEA 387 " --> pdb=" O GLNEA 265 " (cutoff:3.500A) removed outlier: 7.032A pdb=" N THREA 267 " --> pdb=" O LEUEA 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEUEA 385 " --> pdb=" O THREA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNEA 269 " --> pdb=" O GLUEA 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASPEA 381 " --> pdb=" O ASPEA 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THREA 429 " --> pdb=" O GLUEA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUEA 385 " --> pdb=" O THREA 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASNEA 431 " --> pdb=" O LEUEA 385 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N VALEA 387 " --> pdb=" O ASNEA 431 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N VALEA 433 " --> pdb=" O VALEA 387 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N VALEA 389 " --> pdb=" O VALEA 433 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'FA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISFA 263 " --> pdb=" O VALFA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALFA 389 " --> pdb=" O HISFA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNFA 265 " --> pdb=" O VALFA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALFA 387 " --> pdb=" O GLNFA 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THRFA 267 " --> pdb=" O LEUFA 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEUFA 385 " --> pdb=" O THRFA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNFA 269 " --> pdb=" O GLUFA 383 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASPFA 381 " --> pdb=" O ASPFA 271 " (cutoff:3.500A) removed outlier: 8.653A pdb=" N THRFA 429 " --> pdb=" O GLUFA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUFA 385 " --> pdb=" O THRFA 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASNFA 431 " --> pdb=" O LEUFA 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALFA 387 " --> pdb=" O ASNFA 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VALFA 433 " --> pdb=" O VALFA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALFA 389 " --> pdb=" O VALFA 433 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'GA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISGA 263 " --> pdb=" O VALGA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALGA 389 " --> pdb=" O HISGA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNGA 265 " --> pdb=" O VALGA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALGA 387 " --> pdb=" O GLNGA 265 " (cutoff:3.500A) removed outlier: 7.032A pdb=" N THRGA 267 " --> pdb=" O LEUGA 385 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEUGA 385 " --> pdb=" O THRGA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNGA 269 " --> pdb=" O GLUGA 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASPGA 381 " --> pdb=" O ASPGA 271 " (cutoff:3.500A) removed outlier: 8.652A pdb=" N THRGA 429 " --> pdb=" O GLUGA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUGA 385 " --> pdb=" O THRGA 429 " (cutoff:3.500A) removed outlier: 8.285A pdb=" N ASNGA 431 " --> pdb=" O LEUGA 385 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N VALGA 387 " --> pdb=" O ASNGA 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VALGA 433 " --> pdb=" O VALGA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALGA 389 " --> pdb=" O VALGA 433 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'HA' and resid 262 through 271 removed outlier: 6.914A pdb=" N HISHA 263 " --> pdb=" O VALHA 389 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VALHA 389 " --> pdb=" O HISHA 263 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N GLNHA 265 " --> pdb=" O VALHA 387 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VALHA 387 " --> pdb=" O GLNHA 265 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N THRHA 267 " --> pdb=" O LEUHA 385 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LEUHA 385 " --> pdb=" O THRHA 267 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLNHA 269 " --> pdb=" O GLUHA 383 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ASPHA 381 " --> pdb=" O ASPHA 271 " (cutoff:3.500A) removed outlier: 8.654A pdb=" N THRHA 429 " --> pdb=" O GLUHA 383 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N LEUHA 385 " --> pdb=" O THRHA 429 " (cutoff:3.500A) removed outlier: 8.286A pdb=" N ASNHA 431 " --> pdb=" O LEUHA 385 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N VALHA 387 " --> pdb=" O ASNHA 431 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N VALHA 433 " --> pdb=" O VALHA 387 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N VALHA 389 " --> pdb=" O VALHA 433 " (cutoff:3.500A) 2277 hydrogen bonds defined for protein. 6534 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: 8.98 Time building geometry restraints manager: 4.50 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 14949 1.34 - 1.46: 6073 1.46 - 1.57: 20888 1.57 - 1.69: 0 1.69 - 1.80: 198 Bond restraints: 42108 Sorted by residual: bond pdb=" CA ASN O 299 " pdb=" C ASN O 299 " ideal model delta sigma weight residual 1.520 1.534 -0.014 1.21e-02 6.83e+03 1.27e+00 bond pdb=" CA ASN C 299 " pdb=" C ASN C 299 " ideal model delta sigma weight residual 1.520 1.534 -0.014 1.21e-02 6.83e+03 1.26e+00 bond pdb=" CA ASN H 299 " pdb=" C ASN H 299 " ideal model delta sigma weight residual 1.520 1.534 -0.014 1.21e-02 6.83e+03 1.25e+00 bond pdb=" CA ASN J 299 " pdb=" C ASN J 299 " ideal model delta sigma weight residual 1.520 1.534 -0.014 1.21e-02 6.83e+03 1.25e+00 bond pdb=" CA ASN S 299 " pdb=" C ASN S 299 " ideal model delta sigma weight residual 1.520 1.534 -0.013 1.21e-02 6.83e+03 1.24e+00 ... (remaining 42103 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.06: 53873 1.06 - 2.12: 2362 2.12 - 3.18: 492 3.18 - 4.24: 132 4.24 - 5.29: 66 Bond angle restraints: 56925 Sorted by residual: angle pdb=" CA GLNCA 303 " pdb=" C GLNCA 303 " pdb=" O GLNCA 303 " ideal model delta sigma weight residual 120.40 122.66 -2.26 1.05e+00 9.07e-01 4.62e+00 angle pdb=" CA GLN V 303 " pdb=" C GLN V 303 " pdb=" O GLN V 303 " ideal model delta sigma weight residual 120.40 122.66 -2.26 1.05e+00 9.07e-01 4.61e+00 angle pdb=" CA GLN L 303 " pdb=" C GLN L 303 " pdb=" O GLN L 303 " ideal model delta sigma weight residual 120.40 122.65 -2.25 1.05e+00 9.07e-01 4.61e+00 angle pdb=" CA GLN W 303 " pdb=" C GLN W 303 " pdb=" O GLN W 303 " ideal model delta sigma weight residual 120.40 122.65 -2.25 1.05e+00 9.07e-01 4.58e+00 angle pdb=" CA GLNAA 303 " pdb=" C GLNAA 303 " pdb=" O GLNAA 303 " ideal model delta sigma weight residual 120.40 122.64 -2.24 1.05e+00 9.07e-01 4.55e+00 ... (remaining 56920 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.88: 23960 17.88 - 35.76: 1846 35.76 - 53.63: 231 53.63 - 71.51: 33 71.51 - 89.39: 33 Dihedral angle restraints: 26103 sinusoidal: 10395 harmonic: 15708 Sorted by residual: dihedral pdb=" CA LYSFA 394 " pdb=" C LYSFA 394 " pdb=" N THRFA 395 " pdb=" CA THRFA 395 " ideal model delta harmonic sigma weight residual 180.00 163.50 16.50 0 5.00e+00 4.00e-02 1.09e+01 dihedral pdb=" CA LYSGA 394 " pdb=" C LYSGA 394 " pdb=" N THRGA 395 " pdb=" CA THRGA 395 " ideal model delta harmonic sigma weight residual 180.00 163.50 16.50 0 5.00e+00 4.00e-02 1.09e+01 dihedral pdb=" CA LYS K 394 " pdb=" C LYS K 394 " pdb=" N THR K 395 " pdb=" CA THR K 395 " ideal model delta harmonic sigma weight residual 180.00 163.50 16.50 0 5.00e+00 4.00e-02 1.09e+01 ... (remaining 26100 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.022: 3438 0.022 - 0.045: 1839 0.045 - 0.067: 667 0.067 - 0.089: 322 0.089 - 0.111: 301 Chirality restraints: 6567 Sorted by residual: chirality pdb=" CA VAL S 432 " pdb=" N VAL S 432 " pdb=" C VAL S 432 " pdb=" CB VAL S 432 " both_signs ideal model delta sigma weight residual False 2.44 2.55 -0.11 2.00e-01 2.50e+01 3.10e-01 chirality pdb=" CA ILE C 382 " pdb=" N ILE C 382 " pdb=" C ILE C 382 " pdb=" CB ILE C 382 " both_signs ideal model delta sigma weight residual False 2.43 2.54 -0.11 2.00e-01 2.50e+01 3.10e-01 chirality pdb=" CA VAL I 432 " pdb=" N VAL I 432 " pdb=" C VAL I 432 " pdb=" CB VAL I 432 " both_signs ideal model delta sigma weight residual False 2.44 2.55 -0.11 2.00e-01 2.50e+01 3.09e-01 ... (remaining 6564 not shown) Planarity restraints: 7689 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYSDA 400 " 0.032 5.00e-02 4.00e+02 4.88e-02 3.80e+00 pdb=" N PRODA 401 " -0.084 5.00e-02 4.00e+02 pdb=" CA PRODA 401 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRODA 401 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS J 400 " 0.032 5.00e-02 4.00e+02 4.88e-02 3.80e+00 pdb=" N PRO J 401 " -0.084 5.00e-02 4.00e+02 pdb=" CA PRO J 401 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO J 401 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS D 400 " 0.032 5.00e-02 4.00e+02 4.87e-02 3.80e+00 pdb=" N PRO D 401 " -0.084 5.00e-02 4.00e+02 pdb=" CA PRO D 401 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO D 401 " 0.027 5.00e-02 4.00e+02 ... (remaining 7686 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2714 2.74 - 3.28: 38251 3.28 - 3.82: 61737 3.82 - 4.36: 69252 4.36 - 4.90: 126442 Nonbonded interactions: 298396 Sorted by model distance: nonbonded pdb=" CB ASNFA 231 " pdb=" CE1 PHEGA 237 " model vdw 2.203 3.740 nonbonded pdb=" CB ASN C 231 " pdb=" CE1 PHE D 237 " model vdw 2.205 3.740 nonbonded pdb=" CB ASNCA 231 " pdb=" CE1 PHEDA 237 " model vdw 2.207 3.740 nonbonded pdb=" CB ASN Q 231 " pdb=" CE1 PHE R 237 " model vdw 2.207 3.740 nonbonded pdb=" CB ASN T 231 " pdb=" CE1 PHE V 237 " model vdw 2.209 3.740 ... (remaining 298391 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.17 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' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'AA' selection = chain 'BA' selection = chain 'CA' selection = chain 'DA' selection = chain 'EA' selection = chain 'FA' selection = chain 'GA' selection = chain 'HA' } 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 17.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 0.770 Check model and map are aligned: 0.120 Set scattering table: 0.110 Process input model: 31.840 Find NCS groups from input model: 0.420 Set up NCS constraints: 0.140 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:6.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 57.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6115 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 : 0.002 0.016 42108 Z= 0.113 Angle : 0.551 5.295 56925 Z= 0.308 Chirality : 0.038 0.111 6567 Planarity : 0.005 0.049 7689 Dihedral : 12.733 89.391 15873 Min Nonbonded Distance : 2.203 Molprobity Statistics. All-atom Clashscore : 8.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.86 % Favored : 98.14 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.26 (0.12), residues: 5313 helix: 2.53 (0.13), residues: 1419 sheet: 0.97 (0.10), residues: 2574 loop : -1.38 (0.16), residues: 1320 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG M 244 TYR 0.008 0.001 TYR W 393 PHE 0.003 0.001 PHE K 422 HIS 0.002 0.001 HISDA 374 Details of bonding type rmsd covalent geometry : bond 0.00192 (42108) covalent geometry : angle 0.55099 (56925) hydrogen bonds : bond 0.26221 ( 2277) hydrogen bonds : angle 6.49046 ( 6534) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1992 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1992 time to evaluate : 1.630 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 366 TYR cc_start: 0.6867 (m-80) cc_final: 0.6662 (m-80) REVERT: A 414 ASP cc_start: 0.7801 (m-30) cc_final: 0.7505 (m-30) REVERT: D 418 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7494 (mp0) REVERT: F 366 TYR cc_start: 0.6638 (m-80) cc_final: 0.6414 (m-80) REVERT: F 414 ASP cc_start: 0.7734 (m-30) cc_final: 0.7499 (m-30) REVERT: H 366 TYR cc_start: 0.6883 (m-80) cc_final: 0.6614 (m-80) REVERT: H 414 ASP cc_start: 0.7784 (m-30) cc_final: 0.7492 (m-30) REVERT: I 414 ASP cc_start: 0.7713 (m-30) cc_final: 0.7276 (m-30) REVERT: K 366 TYR cc_start: 0.6894 (m-80) cc_final: 0.6575 (m-80) REVERT: M 414 ASP cc_start: 0.7714 (m-30) cc_final: 0.7339 (m-30) REVERT: P 366 TYR cc_start: 0.7003 (m-80) cc_final: 0.6716 (m-80) REVERT: Q 366 TYR cc_start: 0.7125 (m-80) cc_final: 0.6806 (m-80) REVERT: Q 414 ASP cc_start: 0.7663 (m-30) cc_final: 0.7218 (m-30) REVERT: R 366 TYR cc_start: 0.6830 (m-80) cc_final: 0.6356 (m-80) REVERT: R 418 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7321 (mm-30) REVERT: S 418 GLU cc_start: 0.7636 (mm-30) cc_final: 0.7413 (mm-30) REVERT: T 366 TYR cc_start: 0.7065 (m-80) cc_final: 0.6746 (m-80) REVERT: V 414 ASP cc_start: 0.7753 (m-30) cc_final: 0.7505 (m-30) REVERT: V 418 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7154 (mm-30) REVERT: W 366 TYR cc_start: 0.7127 (m-80) cc_final: 0.6657 (m-80) REVERT: X 366 TYR cc_start: 0.6826 (m-80) cc_final: 0.6607 (m-80) REVERT: Z 366 TYR cc_start: 0.7165 (m-80) cc_final: 0.6897 (m-80) REVERT: AA 366 TYR cc_start: 0.6959 (m-80) cc_final: 0.6708 (m-80) REVERT: BA 366 TYR cc_start: 0.7010 (m-80) cc_final: 0.6618 (m-80) REVERT: BA 414 ASP cc_start: 0.7786 (m-30) cc_final: 0.7485 (m-30) REVERT: DA 414 ASP cc_start: 0.7695 (m-30) cc_final: 0.7348 (m-30) REVERT: EA 414 ASP cc_start: 0.7825 (m-30) cc_final: 0.7592 (m-30) REVERT: GA 414 ASP cc_start: 0.7728 (m-30) cc_final: 0.7519 (m-30) outliers start: 0 outliers final: 4 residues processed: 1992 average time/residue: 0.7838 time to fit residues: 1874.5101 Evaluate side-chains 1105 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1101 time to evaluate : 1.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 431 ASN Chi-restraints excluded: chain F residue 232 ASP Chi-restraints excluded: chain T residue 428 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 394 optimal weight: 0.8980 chunk 430 optimal weight: 1.9990 chunk 41 optimal weight: 1.9990 chunk 265 optimal weight: 1.9990 chunk 523 optimal weight: 3.9990 chunk 497 optimal weight: 1.9990 chunk 414 optimal weight: 1.9990 chunk 310 optimal weight: 1.9990 chunk 488 optimal weight: 9.9990 chunk 366 optimal weight: 2.9990 chunk 223 optimal weight: 0.7980 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 234 GLN B 269 GLN C 234 GLN D 269 GLN E 269 GLN F 234 GLN F 269 GLN G 269 GLN G 378 ASN J 234 GLN J 269 GLN K 269 GLN K 378 ASN L 234 GLN L 269 GLN M 234 GLN M 269 GLN M 378 ASN N 234 GLN N 269 GLN N 378 ASN O 378 ASN P 234 GLN P 269 GLN Q 234 GLN Q 269 GLN Q 378 ASN R 269 GLN S 269 GLN S 277 GLN T 269 GLN V 234 GLN V 269 GLN V 277 GLN W 269 GLN W 378 ASN X 234 GLN X 269 GLN Y 234 GLN Y 269 GLN Y 378 ASN Z 234 GLN Z 269 GLN Z 378 ASN AA 234 GLN AA 378 ASN BA 269 GLN BA 378 ASN CA 234 GLN CA 269 GLN DA 234 GLN DA 269 GLN DA 378 ASN EA 234 GLN EA 269 GLN FA 234 GLN FA 269 GLN FA 378 ASN GA 234 GLN GA 269 GLN GA 378 ASN Total number of N/Q/H flips: 61 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3795 r_free = 0.3795 target = 0.095173 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3532 r_free = 0.3532 target = 0.079365 restraints weight = 98120.637| |-----------------------------------------------------------------------------| r_work (start): 0.3521 rms_B_bonded: 3.32 r_work: 0.3416 rms_B_bonded: 3.40 restraints_weight: 0.5000 r_work (final): 0.3416 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7676 moved from start: 0.8263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 42108 Z= 0.252 Angle : 0.896 8.433 56925 Z= 0.490 Chirality : 0.048 0.176 6567 Planarity : 0.006 0.050 7689 Dihedral : 5.455 33.176 5849 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 5.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Rotamer: Outliers : 6.97 % Allowed : 21.79 % Favored : 71.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.33 (0.11), residues: 5313 helix: 2.54 (0.12), residues: 1419 sheet: 1.13 (0.10), residues: 2541 loop : -1.49 (0.15), residues: 1353 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.002 ARG Q 247 TYR 0.018 0.002 TYR Y 393 PHE 0.012 0.002 PHE L 422 HIS 0.004 0.001 HIS W 374 Details of bonding type rmsd covalent geometry : bond 0.00544 (42108) covalent geometry : angle 0.89636 (56925) hydrogen bonds : bond 0.07476 ( 2277) hydrogen bonds : angle 5.44103 ( 6534) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1682 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 315 poor density : 1367 time to evaluate : 1.640 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 267 THR cc_start: 0.8703 (OUTLIER) cc_final: 0.8470 (t) REVERT: A 303 GLN cc_start: 0.7241 (OUTLIER) cc_final: 0.6671 (mp10) REVERT: A 356 ARG cc_start: 0.7686 (ppp80) cc_final: 0.7435 (ppp80) REVERT: A 413 GLU cc_start: 0.7688 (tm-30) cc_final: 0.7380 (tm-30) REVERT: B 271 ASP cc_start: 0.8319 (t0) cc_final: 0.7845 (t0) REVERT: B 303 GLN cc_start: 0.7062 (OUTLIER) cc_final: 0.6831 (mp10) REVERT: B 383 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8365 (mt-10) REVERT: B 413 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7415 (tm-30) REVERT: C 267 THR cc_start: 0.8756 (OUTLIER) cc_final: 0.8540 (t) REVERT: C 302 GLU cc_start: 0.7321 (tm-30) cc_final: 0.7034 (tm-30) REVERT: C 303 GLN cc_start: 0.7233 (OUTLIER) cc_final: 0.6720 (pm20) REVERT: D 356 ARG cc_start: 0.7646 (ppp80) cc_final: 0.7434 (ppp80) REVERT: D 413 GLU cc_start: 0.7502 (tm-30) cc_final: 0.7204 (tm-30) REVERT: D 424 ASP cc_start: 0.7717 (p0) cc_final: 0.7281 (p0) REVERT: E 303 GLN cc_start: 0.7080 (OUTLIER) cc_final: 0.6709 (mp10) REVERT: E 356 ARG cc_start: 0.7609 (ppp80) cc_final: 0.7381 (ppp80) REVERT: F 240 ASP cc_start: 0.8042 (m-30) cc_final: 0.7754 (m-30) REVERT: F 267 THR cc_start: 0.8793 (OUTLIER) cc_final: 0.8575 (t) REVERT: F 271 ASP cc_start: 0.8201 (t0) cc_final: 0.7789 (t0) REVERT: F 413 GLU cc_start: 0.7728 (tm-30) cc_final: 0.7461 (tm-30) REVERT: G 250 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7798 (pp20) REVERT: G 267 THR cc_start: 0.8779 (OUTLIER) cc_final: 0.8568 (t) REVERT: G 269 GLN cc_start: 0.8351 (OUTLIER) cc_final: 0.8042 (mm-40) REVERT: G 300 ILE cc_start: 0.8165 (mp) cc_final: 0.7727 (mm) REVERT: G 303 GLN cc_start: 0.7175 (OUTLIER) cc_final: 0.6918 (mp10) REVERT: H 250 GLU cc_start: 0.8236 (tm-30) cc_final: 0.8027 (pp20) REVERT: H 413 GLU cc_start: 0.7858 (tm-30) cc_final: 0.7256 (tm-30) REVERT: I 240 ASP cc_start: 0.8023 (m-30) cc_final: 0.7773 (m-30) REVERT: I 276 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7844 (mp0) REVERT: I 356 ARG cc_start: 0.7616 (ppp80) cc_final: 0.7392 (ppp80) REVERT: J 276 GLU cc_start: 0.8115 (mt-10) cc_final: 0.7709 (mp0) REVERT: J 303 GLN cc_start: 0.7441 (OUTLIER) cc_final: 0.6979 (mp-120) REVERT: J 356 ARG cc_start: 0.7608 (ppp80) cc_final: 0.7001 (ttp80) REVERT: J 377 MET cc_start: 0.7475 (OUTLIER) cc_final: 0.7260 (mpt) REVERT: K 303 GLN cc_start: 0.7176 (OUTLIER) cc_final: 0.6788 (mp10) REVERT: K 424 ASP cc_start: 0.7660 (p0) cc_final: 0.7344 (p0) REVERT: L 303 GLN cc_start: 0.7346 (OUTLIER) cc_final: 0.6996 (mp10) REVERT: L 413 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7304 (tm-30) REVERT: M 303 GLN cc_start: 0.7333 (OUTLIER) cc_final: 0.6988 (mp10) REVERT: M 356 ARG cc_start: 0.7599 (ppp80) cc_final: 0.7241 (ppp80) REVERT: M 413 GLU cc_start: 0.7360 (tm-30) cc_final: 0.6984 (tm-30) REVERT: M 414 ASP cc_start: 0.8076 (m-30) cc_final: 0.7821 (m-30) REVERT: N 269 GLN cc_start: 0.8361 (OUTLIER) cc_final: 0.8042 (mm-40) REVERT: N 303 GLN cc_start: 0.7257 (OUTLIER) cc_final: 0.6727 (mp10) REVERT: O 267 THR cc_start: 0.8847 (OUTLIER) cc_final: 0.8629 (t) REVERT: O 303 GLN cc_start: 0.7281 (OUTLIER) cc_final: 0.6995 (mp10) REVERT: O 356 ARG cc_start: 0.7562 (ppp80) cc_final: 0.7361 (ppp80) REVERT: P 240 ASP cc_start: 0.8091 (OUTLIER) cc_final: 0.7701 (m-30) REVERT: P 303 GLN cc_start: 0.7372 (OUTLIER) cc_final: 0.6969 (mp10) REVERT: P 356 ARG cc_start: 0.7572 (ppp80) cc_final: 0.7296 (ppp80) REVERT: Q 303 GLN cc_start: 0.7191 (OUTLIER) cc_final: 0.6783 (mp10) REVERT: Q 356 ARG cc_start: 0.7523 (ppp80) cc_final: 0.6796 (ttp80) REVERT: R 303 GLN cc_start: 0.7279 (OUTLIER) cc_final: 0.6764 (mp-120) REVERT: R 413 GLU cc_start: 0.7757 (tm-30) cc_final: 0.7347 (tm-30) REVERT: S 303 GLN cc_start: 0.7362 (OUTLIER) cc_final: 0.7047 (mp10) REVERT: S 356 ARG cc_start: 0.7724 (ppp80) cc_final: 0.7457 (ppp80) REVERT: T 269 GLN cc_start: 0.8327 (OUTLIER) cc_final: 0.8010 (mm-40) REVERT: T 303 GLN cc_start: 0.7179 (OUTLIER) cc_final: 0.6833 (mp10) REVERT: T 356 ARG cc_start: 0.7131 (ttp80) cc_final: 0.6579 (tmm-80) REVERT: T 409 MET cc_start: 0.8432 (mmm) cc_final: 0.8218 (mmm) REVERT: T 413 GLU cc_start: 0.7964 (tm-30) cc_final: 0.7376 (tm-30) REVERT: V 302 GLU cc_start: 0.7547 (tm-30) cc_final: 0.7171 (tm-30) REVERT: V 303 GLN cc_start: 0.7359 (OUTLIER) cc_final: 0.6677 (pm20) REVERT: V 356 ARG cc_start: 0.7559 (ppp80) cc_final: 0.7279 (ppp80) REVERT: V 409 MET cc_start: 0.8544 (mmm) cc_final: 0.8244 (mmt) REVERT: V 413 GLU cc_start: 0.7757 (tm-30) cc_final: 0.7280 (tm-30) REVERT: W 240 ASP cc_start: 0.7780 (OUTLIER) cc_final: 0.7538 (m-30) REVERT: W 302 GLU cc_start: 0.6896 (tm-30) cc_final: 0.6474 (tm-30) REVERT: W 356 ARG cc_start: 0.7240 (ttp80) cc_final: 0.6887 (tmm-80) REVERT: X 269 GLN cc_start: 0.8307 (OUTLIER) cc_final: 0.7940 (mm-40) REVERT: X 300 ILE cc_start: 0.8360 (mp) cc_final: 0.7827 (mm) REVERT: Y 269 GLN cc_start: 0.8309 (OUTLIER) cc_final: 0.7921 (mm-40) REVERT: Y 300 ILE cc_start: 0.8178 (mp) cc_final: 0.7672 (mp) REVERT: Y 413 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7504 (tm-30) REVERT: Y 435 SER cc_start: 0.8829 (OUTLIER) cc_final: 0.8472 (m) REVERT: Z 240 ASP cc_start: 0.7938 (m-30) cc_final: 0.7728 (m-30) REVERT: Z 296 ARG cc_start: 0.8078 (OUTLIER) cc_final: 0.7820 (ttp-170) REVERT: Z 300 ILE cc_start: 0.8168 (mp) cc_final: 0.7789 (mm) REVERT: Z 413 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7517 (tm-30) REVERT: AA 244 ARG cc_start: 0.7786 (tpp80) cc_final: 0.7516 (mmp80) REVERT: AA 267 THR cc_start: 0.8798 (OUTLIER) cc_final: 0.8583 (t) REVERT: AA 271 ASP cc_start: 0.8382 (t0) cc_final: 0.7998 (t0) REVERT: AA 302 GLU cc_start: 0.7500 (tm-30) cc_final: 0.7097 (tm-30) REVERT: BA 300 ILE cc_start: 0.8326 (mp) cc_final: 0.7851 (mp) REVERT: BA 303 GLN cc_start: 0.7062 (OUTLIER) cc_final: 0.6538 (mp-120) REVERT: BA 435 SER cc_start: 0.8945 (OUTLIER) cc_final: 0.8706 (m) REVERT: CA 271 ASP cc_start: 0.8240 (t0) cc_final: 0.7956 (t0) REVERT: CA 356 ARG cc_start: 0.7548 (ppp80) cc_final: 0.7292 (ppp80) REVERT: CA 413 GLU cc_start: 0.7853 (tm-30) cc_final: 0.7387 (tm-30) REVERT: CA 438 SER cc_start: 0.8177 (OUTLIER) cc_final: 0.7936 (m) REVERT: DA 303 GLN cc_start: 0.7268 (OUTLIER) cc_final: 0.6962 (mp10) REVERT: DA 438 SER cc_start: 0.8253 (OUTLIER) cc_final: 0.8052 (m) REVERT: EA 303 GLN cc_start: 0.7141 (OUTLIER) cc_final: 0.6794 (mp10) REVERT: EA 356 ARG cc_start: 0.7561 (ppp80) cc_final: 0.7354 (ppp80) REVERT: FA 271 ASP cc_start: 0.8411 (t0) cc_final: 0.8200 (t0) REVERT: FA 413 GLU cc_start: 0.7801 (tm-30) cc_final: 0.7303 (tm-30) REVERT: GA 356 ARG cc_start: 0.7549 (ppp80) cc_final: 0.7298 (ppp80) REVERT: GA 413 GLU cc_start: 0.7759 (tm-30) cc_final: 0.7417 (tm-30) REVERT: HA 303 GLN cc_start: 0.7088 (OUTLIER) cc_final: 0.6836 (mp10) REVERT: HA 413 GLU cc_start: 0.7865 (tm-30) cc_final: 0.7411 (tm-30) REVERT: HA 438 SER cc_start: 0.8102 (OUTLIER) cc_final: 0.7776 (m) outliers start: 315 outliers final: 197 residues processed: 1633 average time/residue: 0.8455 time to fit residues: 1640.1763 Evaluate side-chains 1376 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 238 poor density : 1138 time to evaluate : 1.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 364 SER Chi-restraints excluded: chain A residue 430 LEU Chi-restraints excluded: chain B residue 267 THR Chi-restraints excluded: chain B residue 295 SER Chi-restraints excluded: chain B residue 303 GLN Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 364 SER Chi-restraints excluded: chain C residue 249 ILE Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 303 GLN Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain C residue 364 SER Chi-restraints excluded: chain C residue 429 THR Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 267 THR Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 303 GLN Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 364 SER Chi-restraints excluded: chain D residue 423 SER Chi-restraints excluded: chain E residue 267 THR Chi-restraints excluded: chain E residue 295 SER Chi-restraints excluded: chain E residue 303 GLN Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 364 SER Chi-restraints excluded: chain F residue 262 VAL Chi-restraints excluded: chain F residue 267 THR Chi-restraints excluded: chain F residue 289 SER Chi-restraints excluded: chain F residue 295 SER Chi-restraints excluded: chain F residue 303 GLN Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 364 SER Chi-restraints excluded: chain F residue 430 LEU Chi-restraints excluded: chain G residue 249 ILE Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 267 THR Chi-restraints excluded: chain G residue 269 GLN Chi-restraints excluded: chain G residue 295 SER Chi-restraints excluded: chain G residue 303 GLN Chi-restraints excluded: chain G residue 358 THR Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 358 THR Chi-restraints excluded: chain H residue 364 SER Chi-restraints excluded: chain I residue 232 ASP Chi-restraints excluded: chain I residue 249 ILE Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 289 SER Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 303 GLN Chi-restraints excluded: chain I residue 358 THR Chi-restraints excluded: chain I residue 364 SER Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain J residue 249 ILE Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 364 SER Chi-restraints excluded: chain J residue 377 MET Chi-restraints excluded: chain K residue 249 ILE Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 289 SER Chi-restraints excluded: chain K residue 295 SER Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 364 SER Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain L residue 249 ILE Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 267 THR Chi-restraints excluded: chain L residue 289 SER Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 303 GLN Chi-restraints excluded: chain L residue 358 THR Chi-restraints excluded: chain L residue 364 SER Chi-restraints excluded: chain L residue 429 THR Chi-restraints excluded: chain M residue 249 ILE Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 289 SER Chi-restraints excluded: chain M residue 295 SER Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain M residue 364 SER Chi-restraints excluded: chain N residue 249 ILE Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 269 GLN Chi-restraints excluded: chain N residue 289 SER Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 358 THR Chi-restraints excluded: chain N residue 364 SER Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 303 GLN Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 364 SER Chi-restraints excluded: chain P residue 240 ASP Chi-restraints excluded: chain P residue 249 ILE Chi-restraints excluded: chain P residue 262 VAL Chi-restraints excluded: chain P residue 267 THR Chi-restraints excluded: chain P residue 289 SER Chi-restraints excluded: chain P residue 295 SER Chi-restraints excluded: chain P residue 303 GLN Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 429 THR Chi-restraints excluded: chain Q residue 249 ILE Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 267 THR Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 358 THR Chi-restraints excluded: chain Q residue 364 SER Chi-restraints excluded: chain Q residue 429 THR Chi-restraints excluded: chain R residue 289 SER Chi-restraints excluded: chain R residue 303 GLN Chi-restraints excluded: chain R residue 358 THR Chi-restraints excluded: chain R residue 364 SER Chi-restraints excluded: chain R residue 429 THR Chi-restraints excluded: chain R residue 430 LEU Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 267 THR Chi-restraints excluded: chain S residue 303 GLN Chi-restraints excluded: chain S residue 358 THR Chi-restraints excluded: chain S residue 364 SER Chi-restraints excluded: chain S residue 429 THR Chi-restraints excluded: chain S residue 430 LEU Chi-restraints excluded: chain T residue 249 ILE Chi-restraints excluded: chain T residue 267 THR Chi-restraints excluded: chain T residue 269 GLN Chi-restraints excluded: chain T residue 289 SER Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 364 SER Chi-restraints excluded: chain T residue 429 THR Chi-restraints excluded: chain V residue 249 ILE Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 289 SER Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 358 THR Chi-restraints excluded: chain V residue 364 SER Chi-restraints excluded: chain W residue 240 ASP Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 267 THR Chi-restraints excluded: chain W residue 289 SER Chi-restraints excluded: chain W residue 295 SER Chi-restraints excluded: chain W residue 358 THR Chi-restraints excluded: chain W residue 364 SER Chi-restraints excluded: chain W residue 393 TYR Chi-restraints excluded: chain X residue 249 ILE Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 289 SER Chi-restraints excluded: chain X residue 303 GLN Chi-restraints excluded: chain X residue 358 THR Chi-restraints excluded: chain X residue 364 SER Chi-restraints excluded: chain Y residue 249 ILE Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 269 GLN Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 364 SER Chi-restraints excluded: chain Y residue 430 LEU Chi-restraints excluded: chain Y residue 435 SER Chi-restraints excluded: chain Z residue 249 ILE Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 289 SER Chi-restraints excluded: chain Z residue 296 ARG Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 364 SER Chi-restraints excluded: chain Z residue 430 LEU Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 295 SER Chi-restraints excluded: chain AA residue 358 THR Chi-restraints excluded: chain AA residue 364 SER Chi-restraints excluded: chain BA residue 249 ILE Chi-restraints excluded: chain BA residue 289 SER Chi-restraints excluded: chain BA residue 295 SER Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 358 THR Chi-restraints excluded: chain BA residue 364 SER Chi-restraints excluded: chain BA residue 435 SER Chi-restraints excluded: chain CA residue 267 THR Chi-restraints excluded: chain CA residue 295 SER Chi-restraints excluded: chain CA residue 358 THR Chi-restraints excluded: chain CA residue 364 SER Chi-restraints excluded: chain CA residue 438 SER Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 267 THR Chi-restraints excluded: chain DA residue 289 SER Chi-restraints excluded: chain DA residue 295 SER Chi-restraints excluded: chain DA residue 303 GLN Chi-restraints excluded: chain DA residue 358 THR Chi-restraints excluded: chain DA residue 364 SER Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain DA residue 438 SER Chi-restraints excluded: chain EA residue 249 ILE Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 289 SER Chi-restraints excluded: chain EA residue 295 SER Chi-restraints excluded: chain EA residue 303 GLN Chi-restraints excluded: chain EA residue 358 THR Chi-restraints excluded: chain EA residue 364 SER Chi-restraints excluded: chain FA residue 249 ILE Chi-restraints excluded: chain FA residue 267 THR Chi-restraints excluded: chain FA residue 289 SER Chi-restraints excluded: chain FA residue 295 SER Chi-restraints excluded: chain FA residue 303 GLN Chi-restraints excluded: chain FA residue 358 THR Chi-restraints excluded: chain FA residue 364 SER Chi-restraints excluded: chain FA residue 430 LEU Chi-restraints excluded: chain GA residue 249 ILE Chi-restraints excluded: chain GA residue 267 THR Chi-restraints excluded: chain GA residue 289 SER Chi-restraints excluded: chain GA residue 295 SER Chi-restraints excluded: chain GA residue 358 THR Chi-restraints excluded: chain GA residue 364 SER Chi-restraints excluded: chain HA residue 232 ASP Chi-restraints excluded: chain HA residue 249 ILE Chi-restraints excluded: chain HA residue 262 VAL Chi-restraints excluded: chain HA residue 289 SER Chi-restraints excluded: chain HA residue 295 SER Chi-restraints excluded: chain HA residue 303 GLN Chi-restraints excluded: chain HA residue 358 THR Chi-restraints excluded: chain HA residue 364 SER Chi-restraints excluded: chain HA residue 438 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 257 optimal weight: 0.8980 chunk 11 optimal weight: 3.9990 chunk 307 optimal weight: 4.9990 chunk 56 optimal weight: 3.9990 chunk 216 optimal weight: 5.9990 chunk 343 optimal weight: 2.9990 chunk 354 optimal weight: 1.9990 chunk 323 optimal weight: 1.9990 chunk 29 optimal weight: 1.9990 chunk 137 optimal weight: 2.9990 chunk 63 optimal weight: 4.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 269 GLN G 378 ASN I 234 GLN K 234 GLN K 378 ASN M 378 ASN N 378 ASN O 378 ASN Q 378 ASN R 234 GLN S 234 GLN W 234 GLN W 378 ASN Y 378 ASN Z 378 ASN AA 378 ASN BA 234 GLN BA 378 ASN DA 378 ASN FA 378 ASN GA 378 ASN GA 411 GLN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3653 r_free = 0.3653 target = 0.088930 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.071102 restraints weight = 96130.606| |-----------------------------------------------------------------------------| r_work (start): 0.3346 rms_B_bonded: 3.35 r_work: 0.3248 rms_B_bonded: 3.38 restraints_weight: 0.5000 r_work (final): 0.3248 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7891 moved from start: 1.1028 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.063 42108 Z= 0.250 Angle : 0.860 11.340 56925 Z= 0.454 Chirality : 0.048 0.154 6567 Planarity : 0.005 0.053 7689 Dihedral : 5.125 18.111 5841 Min Nonbonded Distance : 2.494 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 9.25 % Allowed : 22.38 % Favored : 68.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.23 (0.11), residues: 5313 helix: 2.58 (0.12), residues: 1419 sheet: 0.96 (0.10), residues: 2607 loop : -1.56 (0.16), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG M 417 TYR 0.016 0.002 TYR K 393 PHE 0.016 0.002 PHECA 422 HIS 0.006 0.002 HISFA 374 Details of bonding type rmsd covalent geometry : bond 0.00584 (42108) covalent geometry : angle 0.85957 (56925) hydrogen bonds : bond 0.08881 ( 2277) hydrogen bonds : angle 4.83327 ( 6534) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1634 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 418 poor density : 1216 time to evaluate : 1.800 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 297 GLN cc_start: 0.8200 (tt0) cc_final: 0.7764 (tm-30) REVERT: A 356 ARG cc_start: 0.7605 (ppp80) cc_final: 0.7352 (ppp80) REVERT: A 362 GLU cc_start: 0.7913 (tm-30) cc_final: 0.7654 (tm-30) REVERT: B 236 LYS cc_start: 0.8905 (tmmt) cc_final: 0.8657 (tmmm) REVERT: B 242 GLU cc_start: 0.8230 (mt-10) cc_final: 0.8021 (mt-10) REVERT: B 244 ARG cc_start: 0.7688 (mmm160) cc_final: 0.7258 (mtt90) REVERT: B 276 GLU cc_start: 0.8264 (OUTLIER) cc_final: 0.7876 (mp0) REVERT: B 297 GLN cc_start: 0.8174 (tt0) cc_final: 0.7608 (tm-30) REVERT: B 302 GLU cc_start: 0.7631 (tm-30) cc_final: 0.7031 (tm-30) REVERT: B 356 ARG cc_start: 0.7445 (ppp80) cc_final: 0.7096 (ppp80) REVERT: C 242 GLU cc_start: 0.8109 (mt-10) cc_final: 0.7682 (pt0) REVERT: C 269 GLN cc_start: 0.8520 (mm-40) cc_final: 0.7542 (mm-40) REVERT: C 297 GLN cc_start: 0.8265 (tt0) cc_final: 0.7728 (tm-30) REVERT: C 302 GLU cc_start: 0.7712 (tm-30) cc_final: 0.7428 (tm-30) REVERT: C 303 GLN cc_start: 0.7393 (OUTLIER) cc_final: 0.7007 (pm20) REVERT: C 383 GLU cc_start: 0.8690 (mt-10) cc_final: 0.8339 (mp0) REVERT: D 275 LYS cc_start: 0.6490 (OUTLIER) cc_final: 0.6278 (mtmp) REVERT: D 276 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.8010 (mp0) REVERT: D 297 GLN cc_start: 0.8072 (tt0) cc_final: 0.7679 (tm-30) REVERT: D 302 GLU cc_start: 0.7605 (tm-30) cc_final: 0.7304 (tm-30) REVERT: D 356 ARG cc_start: 0.7729 (ppp80) cc_final: 0.7419 (ppp80) REVERT: D 383 GLU cc_start: 0.8870 (mt-10) cc_final: 0.8370 (mp0) REVERT: E 229 ASP cc_start: 0.8064 (t70) cc_final: 0.7843 (t0) REVERT: E 297 GLN cc_start: 0.8251 (tt0) cc_final: 0.7729 (tm-30) REVERT: E 356 ARG cc_start: 0.7665 (ppp80) cc_final: 0.7371 (ppp80) REVERT: E 383 GLU cc_start: 0.8888 (mt-10) cc_final: 0.8475 (mp0) REVERT: E 413 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7799 (tm-30) REVERT: F 275 LYS cc_start: 0.6527 (OUTLIER) cc_final: 0.5805 (mtmp) REVERT: F 297 GLN cc_start: 0.8239 (tt0) cc_final: 0.7696 (tm-30) REVERT: F 376 LYS cc_start: 0.8093 (tttt) cc_final: 0.7857 (tttp) REVERT: F 377 MET cc_start: 0.8603 (OUTLIER) cc_final: 0.7546 (mpt) REVERT: G 236 LYS cc_start: 0.8868 (ttpt) cc_final: 0.8584 (tmmm) REVERT: G 242 GLU cc_start: 0.8102 (mt-10) cc_final: 0.7688 (pt0) REVERT: G 250 GLU cc_start: 0.8460 (OUTLIER) cc_final: 0.8221 (pp20) REVERT: G 290 LYS cc_start: 0.9028 (tptp) cc_final: 0.8817 (tptp) REVERT: G 297 GLN cc_start: 0.8295 (tt0) cc_final: 0.7838 (tm-30) REVERT: H 229 ASP cc_start: 0.8172 (t0) cc_final: 0.7907 (t0) REVERT: H 242 GLU cc_start: 0.8235 (mt-10) cc_final: 0.7676 (pt0) REVERT: H 250 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.8146 (pp20) REVERT: H 275 LYS cc_start: 0.6498 (OUTLIER) cc_final: 0.6277 (mttp) REVERT: H 297 GLN cc_start: 0.8315 (tt0) cc_final: 0.7846 (tm-30) REVERT: H 302 GLU cc_start: 0.7594 (tm-30) cc_final: 0.7055 (tm-30) REVERT: H 362 GLU cc_start: 0.8209 (tm-30) cc_final: 0.7884 (tm-30) REVERT: H 372 ILE cc_start: 0.8509 (OUTLIER) cc_final: 0.8298 (pt) REVERT: H 413 GLU cc_start: 0.7842 (tm-30) cc_final: 0.7523 (tm-30) REVERT: I 236 LYS cc_start: 0.8838 (tmmm) cc_final: 0.8600 (tmmm) REVERT: I 276 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7856 (mp0) REVERT: I 280 GLU cc_start: 0.8433 (mp0) cc_final: 0.8196 (mp0) REVERT: I 297 GLN cc_start: 0.8128 (tt0) cc_final: 0.7640 (tm-30) REVERT: J 269 GLN cc_start: 0.8537 (OUTLIER) cc_final: 0.7712 (mm110) REVERT: J 275 LYS cc_start: 0.6539 (OUTLIER) cc_final: 0.6285 (mtmm) REVERT: J 280 GLU cc_start: 0.8338 (OUTLIER) cc_final: 0.7969 (mp0) REVERT: J 297 GLN cc_start: 0.8127 (tt0) cc_final: 0.7597 (tm-30) REVERT: J 356 ARG cc_start: 0.7569 (ppp80) cc_final: 0.7270 (ppp80) REVERT: J 381 ASP cc_start: 0.7119 (m-30) cc_final: 0.6824 (m-30) REVERT: J 383 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8448 (mp0) REVERT: J 393 TYR cc_start: 0.6321 (OUTLIER) cc_final: 0.5884 (m-10) REVERT: J 413 GLU cc_start: 0.8622 (tt0) cc_final: 0.8061 (tm-30) REVERT: J 414 ASP cc_start: 0.8020 (m-30) cc_final: 0.7610 (m-30) REVERT: K 275 LYS cc_start: 0.6125 (tttm) cc_final: 0.5888 (mtmm) REVERT: K 290 LYS cc_start: 0.9011 (tptp) cc_final: 0.8767 (tptp) REVERT: K 297 GLN cc_start: 0.8274 (tt0) cc_final: 0.7799 (tm-30) REVERT: K 362 GLU cc_start: 0.8084 (tm-30) cc_final: 0.7669 (tm-30) REVERT: K 383 GLU cc_start: 0.8584 (mt-10) cc_final: 0.8156 (mp0) REVERT: L 229 ASP cc_start: 0.7964 (t0) cc_final: 0.7756 (t0) REVERT: L 242 GLU cc_start: 0.8174 (mt-10) cc_final: 0.7625 (pt0) REVERT: L 297 GLN cc_start: 0.8215 (tt0) cc_final: 0.7735 (tm-30) REVERT: L 302 GLU cc_start: 0.7579 (tm-30) cc_final: 0.7150 (tm-30) REVERT: L 413 GLU cc_start: 0.7690 (tm-30) cc_final: 0.7375 (tm-30) REVERT: M 229 ASP cc_start: 0.8054 (t0) cc_final: 0.7795 (t0) REVERT: M 280 GLU cc_start: 0.8405 (mp0) cc_final: 0.7837 (mp0) REVERT: M 297 GLN cc_start: 0.8215 (tt0) cc_final: 0.7684 (tm-30) REVERT: M 302 GLU cc_start: 0.7554 (tm-30) cc_final: 0.7345 (tm-30) REVERT: M 303 GLN cc_start: 0.7491 (OUTLIER) cc_final: 0.7052 (pm20) REVERT: M 356 ARG cc_start: 0.7564 (ppp80) cc_final: 0.7342 (ppp80) REVERT: M 383 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8163 (mp0) REVERT: M 413 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7427 (pp20) REVERT: N 275 LYS cc_start: 0.6304 (tttm) cc_final: 0.6086 (mtmp) REVERT: N 297 GLN cc_start: 0.8204 (tt0) cc_final: 0.7715 (tm-30) REVERT: N 303 GLN cc_start: 0.7447 (OUTLIER) cc_final: 0.7162 (pm20) REVERT: N 362 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7728 (tm-30) REVERT: O 229 ASP cc_start: 0.8088 (t0) cc_final: 0.7808 (t0) REVERT: O 297 GLN cc_start: 0.8257 (tt0) cc_final: 0.7720 (tm-30) REVERT: O 302 GLU cc_start: 0.7550 (tm-30) cc_final: 0.7028 (tm-30) REVERT: P 242 GLU cc_start: 0.8132 (mt-10) cc_final: 0.7858 (mt-10) REVERT: P 277 GLN cc_start: 0.8495 (tt0) cc_final: 0.8216 (tt0) REVERT: P 279 GLU cc_start: 0.8371 (pm20) cc_final: 0.8062 (mp0) REVERT: P 297 GLN cc_start: 0.8243 (tt0) cc_final: 0.7692 (tm-30) REVERT: P 356 ARG cc_start: 0.7655 (ppp80) cc_final: 0.7255 (ppp80) REVERT: Q 242 GLU cc_start: 0.8121 (mt-10) cc_final: 0.7660 (pt0) REVERT: Q 267 THR cc_start: 0.8539 (OUTLIER) cc_final: 0.8325 (t) REVERT: Q 275 LYS cc_start: 0.6170 (tptt) cc_final: 0.5796 (mtmm) REVERT: Q 297 GLN cc_start: 0.8368 (tt0) cc_final: 0.7876 (tm-30) REVERT: Q 377 MET cc_start: 0.8867 (OUTLIER) cc_final: 0.8497 (mtm) REVERT: R 275 LYS cc_start: 0.6518 (tttm) cc_final: 0.6186 (mtmp) REVERT: R 279 GLU cc_start: 0.8414 (pm20) cc_final: 0.7881 (pm20) REVERT: R 280 GLU cc_start: 0.8399 (mp0) cc_final: 0.8040 (mp0) REVERT: R 297 GLN cc_start: 0.8264 (tt0) cc_final: 0.7634 (tm-30) REVERT: R 362 GLU cc_start: 0.8153 (tm-30) cc_final: 0.7857 (tm-30) REVERT: R 413 GLU cc_start: 0.7516 (tm-30) cc_final: 0.6812 (tm-30) REVERT: R 414 ASP cc_start: 0.7740 (m-30) cc_final: 0.7515 (m-30) REVERT: S 242 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7926 (mt-10) REVERT: S 275 LYS cc_start: 0.6355 (OUTLIER) cc_final: 0.5986 (mtmm) REVERT: S 280 GLU cc_start: 0.8450 (mp0) cc_final: 0.7526 (mp0) REVERT: S 297 GLN cc_start: 0.8126 (tt0) cc_final: 0.7687 (tm-30) REVERT: S 303 GLN cc_start: 0.7478 (OUTLIER) cc_final: 0.7068 (pm20) REVERT: S 383 GLU cc_start: 0.8655 (mt-10) cc_final: 0.8183 (mp0) REVERT: T 279 GLU cc_start: 0.8472 (pm20) cc_final: 0.8063 (pm20) REVERT: T 297 GLN cc_start: 0.8360 (tt0) cc_final: 0.7852 (tm-30) REVERT: T 302 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7386 (tm-30) REVERT: T 377 MET cc_start: 0.8536 (OUTLIER) cc_final: 0.8305 (mpt) REVERT: T 383 GLU cc_start: 0.8882 (mt-10) cc_final: 0.8369 (mt-10) REVERT: T 413 GLU cc_start: 0.7758 (tm-30) cc_final: 0.7403 (tm-30) REVERT: T 429 THR cc_start: 0.8600 (OUTLIER) cc_final: 0.8392 (p) REVERT: V 297 GLN cc_start: 0.8322 (tt0) cc_final: 0.7796 (tm-30) REVERT: V 303 GLN cc_start: 0.7421 (OUTLIER) cc_final: 0.6981 (pm20) REVERT: V 356 ARG cc_start: 0.7615 (ppp80) cc_final: 0.7406 (ppp80) REVERT: V 383 GLU cc_start: 0.8753 (mt-10) cc_final: 0.8409 (mp0) REVERT: V 413 GLU cc_start: 0.7585 (tm-30) cc_final: 0.7058 (tm-30) REVERT: W 236 LYS cc_start: 0.8778 (tmmm) cc_final: 0.8577 (tmmm) REVERT: W 242 GLU cc_start: 0.8053 (mt-10) cc_final: 0.7691 (mt-10) REVERT: W 280 GLU cc_start: 0.8405 (mp0) cc_final: 0.8008 (mp0) REVERT: W 297 GLN cc_start: 0.8260 (tt0) cc_final: 0.7788 (tm-30) REVERT: W 302 GLU cc_start: 0.7375 (tm-30) cc_final: 0.7142 (tm-30) REVERT: W 356 ARG cc_start: 0.7621 (ttp80) cc_final: 0.7299 (ppp80) REVERT: W 372 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.8321 (pt) REVERT: W 413 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7803 (tm-30) REVERT: X 242 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7713 (pt0) REVERT: X 275 LYS cc_start: 0.6688 (OUTLIER) cc_final: 0.6260 (mtmm) REVERT: X 297 GLN cc_start: 0.8240 (tt0) cc_final: 0.7736 (tm-30) REVERT: X 356 ARG cc_start: 0.7614 (ppp80) cc_final: 0.6992 (ppp80) REVERT: X 383 GLU cc_start: 0.8653 (mt-10) cc_final: 0.8379 (mt-10) REVERT: Y 242 GLU cc_start: 0.8133 (mt-10) cc_final: 0.7647 (pt0) REVERT: Y 275 LYS cc_start: 0.6271 (tttm) cc_final: 0.6059 (mttp) REVERT: Y 303 GLN cc_start: 0.7524 (OUTLIER) cc_final: 0.7154 (pm20) REVERT: Y 356 ARG cc_start: 0.7819 (ppp80) cc_final: 0.7492 (ppp80) REVERT: Y 383 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8446 (mt-10) REVERT: Y 413 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7392 (tm-30) REVERT: Y 435 SER cc_start: 0.8601 (OUTLIER) cc_final: 0.8382 (m) REVERT: Z 242 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7983 (mt-10) REVERT: Z 275 LYS cc_start: 0.6007 (OUTLIER) cc_final: 0.5772 (mtmp) REVERT: Z 280 GLU cc_start: 0.8411 (mp0) cc_final: 0.8149 (mp0) REVERT: Z 297 GLN cc_start: 0.8293 (tt0) cc_final: 0.7863 (tm-30) REVERT: Z 413 GLU cc_start: 0.7937 (tm-30) cc_final: 0.7550 (tm-30) REVERT: AA 279 GLU cc_start: 0.8412 (pm20) cc_final: 0.7913 (mp0) REVERT: AA 280 GLU cc_start: 0.8370 (mp0) cc_final: 0.8045 (mp0) REVERT: AA 297 GLN cc_start: 0.8239 (tt0) cc_final: 0.7658 (tm-30) REVERT: AA 302 GLU cc_start: 0.7730 (tm-30) cc_final: 0.7440 (tm-30) REVERT: AA 356 ARG cc_start: 0.7612 (ppp80) cc_final: 0.7282 (ppp80) REVERT: AA 362 GLU cc_start: 0.8224 (tm-30) cc_final: 0.7991 (tm-30) REVERT: BA 242 GLU cc_start: 0.8079 (mt-10) cc_final: 0.7534 (pt0) REVERT: BA 275 LYS cc_start: 0.6492 (tttm) cc_final: 0.6090 (mtmm) REVERT: BA 297 GLN cc_start: 0.8367 (tt0) cc_final: 0.7822 (tm-30) REVERT: BA 303 GLN cc_start: 0.7467 (OUTLIER) cc_final: 0.6703 (mp-120) REVERT: BA 356 ARG cc_start: 0.7675 (ppp80) cc_final: 0.7199 (ppp80) REVERT: BA 376 LYS cc_start: 0.8067 (OUTLIER) cc_final: 0.7828 (ptmm) REVERT: BA 413 GLU cc_start: 0.8115 (tm-30) cc_final: 0.7768 (tm-30) REVERT: BA 414 ASP cc_start: 0.7996 (m-30) cc_final: 0.7713 (m-30) REVERT: CA 242 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7683 (pt0) REVERT: CA 275 LYS cc_start: 0.6441 (tttm) cc_final: 0.6029 (mtmm) REVERT: CA 297 GLN cc_start: 0.8280 (tt0) cc_final: 0.7747 (tm-30) REVERT: CA 356 ARG cc_start: 0.7542 (ppp80) cc_final: 0.7187 (ppp80) REVERT: CA 376 LYS cc_start: 0.8267 (tttt) cc_final: 0.8061 (ttmm) REVERT: CA 413 GLU cc_start: 0.7687 (tm-30) cc_final: 0.7324 (tm-30) REVERT: DA 275 LYS cc_start: 0.6494 (OUTLIER) cc_final: 0.6060 (mtmm) REVERT: DA 297 GLN cc_start: 0.8202 (tt0) cc_final: 0.7700 (tm-30) REVERT: DA 302 GLU cc_start: 0.7640 (tm-30) cc_final: 0.7139 (tm-30) REVERT: DA 376 LYS cc_start: 0.8134 (tttt) cc_final: 0.7915 (ttmm) REVERT: DA 413 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7916 (tm-30) REVERT: EA 242 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7653 (pt0) REVERT: EA 297 GLN cc_start: 0.8182 (tt0) cc_final: 0.7742 (tm-30) REVERT: EA 356 ARG cc_start: 0.7625 (ppp80) cc_final: 0.7339 (ppp80) REVERT: EA 413 GLU cc_start: 0.8079 (tm-30) cc_final: 0.7651 (tm-30) REVERT: FA 242 GLU cc_start: 0.8222 (mt-10) cc_final: 0.7932 (mt-10) REVERT: FA 297 GLN cc_start: 0.8269 (tt0) cc_final: 0.7724 (tm-30) REVERT: FA 413 GLU cc_start: 0.7742 (tm-30) cc_final: 0.7417 (tm-30) REVERT: GA 275 LYS cc_start: 0.6532 (OUTLIER) cc_final: 0.6288 (mtmm) REVERT: GA 277 GLN cc_start: 0.8453 (tt0) cc_final: 0.8144 (tt0) REVERT: GA 356 ARG cc_start: 0.7757 (ppp80) cc_final: 0.7452 (ppp80) REVERT: GA 362 GLU cc_start: 0.8214 (tm-30) cc_final: 0.7827 (tm-30) REVERT: HA 275 LYS cc_start: 0.6296 (tttm) cc_final: 0.6022 (mtmp) REVERT: HA 280 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.7968 (mp0) REVERT: HA 297 GLN cc_start: 0.8262 (tt0) cc_final: 0.7764 (tm-30) REVERT: HA 362 GLU cc_start: 0.8024 (tm-30) cc_final: 0.7704 (tm-30) REVERT: HA 413 GLU cc_start: 0.7832 (tm-30) cc_final: 0.7371 (tm-30) outliers start: 418 outliers final: 137 residues processed: 1479 average time/residue: 0.9840 time to fit residues: 1688.7699 Evaluate side-chains 1196 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 171 poor density : 1025 time to evaluate : 1.670 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain B residue 276 GLU Chi-restraints excluded: chain B residue 295 SER Chi-restraints excluded: chain B residue 358 THR Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 281 HIS Chi-restraints excluded: chain C residue 303 GLN Chi-restraints excluded: chain C residue 358 THR Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 267 THR Chi-restraints excluded: chain D residue 275 LYS Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain D residue 372 ILE Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 295 SER Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 256 ILE Chi-restraints excluded: chain F residue 262 VAL Chi-restraints excluded: chain F residue 275 LYS Chi-restraints excluded: chain F residue 358 THR Chi-restraints excluded: chain F residue 372 ILE Chi-restraints excluded: chain F residue 377 MET Chi-restraints excluded: chain G residue 250 GLU Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 358 THR Chi-restraints excluded: chain G residue 372 ILE Chi-restraints excluded: chain H residue 250 GLU Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 275 LYS Chi-restraints excluded: chain H residue 281 HIS Chi-restraints excluded: chain H residue 358 THR Chi-restraints excluded: chain H residue 372 ILE Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 358 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 275 LYS Chi-restraints excluded: chain J residue 280 GLU Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 393 TYR Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain K residue 358 THR Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain K residue 402 LEU Chi-restraints excluded: chain K residue 423 SER Chi-restraints excluded: chain K residue 430 LEU Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 358 THR Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 393 TYR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain M residue 372 ILE Chi-restraints excluded: chain M residue 413 GLU Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 358 THR Chi-restraints excluded: chain N residue 372 ILE Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 372 ILE Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain P residue 262 VAL Chi-restraints excluded: chain P residue 289 SER Chi-restraints excluded: chain P residue 358 THR Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 267 THR Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 358 THR Chi-restraints excluded: chain Q residue 372 ILE Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 377 MET Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 358 THR Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 275 LYS Chi-restraints excluded: chain S residue 303 GLN Chi-restraints excluded: chain S residue 358 THR Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 358 THR Chi-restraints excluded: chain T residue 372 ILE Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 377 MET Chi-restraints excluded: chain T residue 429 THR Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 358 THR Chi-restraints excluded: chain V residue 376 LYS Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 358 THR Chi-restraints excluded: chain W residue 372 ILE Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain X residue 245 ILE Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 275 LYS Chi-restraints excluded: chain X residue 289 SER Chi-restraints excluded: chain X residue 358 THR Chi-restraints excluded: chain X residue 372 ILE Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 358 THR Chi-restraints excluded: chain Y residue 372 ILE Chi-restraints excluded: chain Y residue 435 SER Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 267 THR Chi-restraints excluded: chain Z residue 275 LYS Chi-restraints excluded: chain Z residue 289 SER Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 372 ILE Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 420 MET Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 295 SER Chi-restraints excluded: chain AA residue 358 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 267 THR Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 376 LYS Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 430 LEU Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 281 HIS Chi-restraints excluded: chain CA residue 289 SER Chi-restraints excluded: chain CA residue 358 THR Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 275 LYS Chi-restraints excluded: chain DA residue 358 THR Chi-restraints excluded: chain DA residue 372 ILE Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 430 LEU Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 267 THR Chi-restraints excluded: chain EA residue 358 THR Chi-restraints excluded: chain EA residue 372 ILE Chi-restraints excluded: chain EA residue 393 TYR Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 289 SER Chi-restraints excluded: chain FA residue 358 THR Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 275 LYS Chi-restraints excluded: chain GA residue 295 SER Chi-restraints excluded: chain GA residue 358 THR Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain HA residue 256 ILE Chi-restraints excluded: chain HA residue 262 VAL Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 280 GLU Chi-restraints excluded: chain HA residue 358 THR Chi-restraints excluded: chain HA residue 375 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 334 optimal weight: 0.9980 chunk 68 optimal weight: 2.9990 chunk 110 optimal weight: 0.9990 chunk 383 optimal weight: 1.9990 chunk 496 optimal weight: 0.9980 chunk 137 optimal weight: 1.9990 chunk 414 optimal weight: 1.9990 chunk 376 optimal weight: 4.9990 chunk 440 optimal weight: 4.9990 chunk 298 optimal weight: 4.9990 chunk 508 optimal weight: 1.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 269 GLN I 269 GLN K 277 GLN M 277 GLN O 269 GLN Q 277 GLN V 277 GLN Y 277 GLN ** BA 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3646 r_free = 0.3646 target = 0.088327 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.070424 restraints weight = 94421.874| |-----------------------------------------------------------------------------| r_work (start): 0.3339 rms_B_bonded: 3.32 r_work: 0.3233 rms_B_bonded: 3.33 restraints_weight: 0.5000 r_work (final): 0.3233 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8049 moved from start: 1.1456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 42108 Z= 0.179 Angle : 0.730 9.017 56925 Z= 0.384 Chirality : 0.044 0.158 6567 Planarity : 0.005 0.051 7689 Dihedral : 4.858 17.679 5841 Min Nonbonded Distance : 2.580 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.28 % Favored : 97.72 % Rotamer: Outliers : 7.08 % Allowed : 26.72 % Favored : 66.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.57 (0.11), residues: 5313 helix: 3.24 (0.12), residues: 1419 sheet: 1.09 (0.10), residues: 2607 loop : -1.74 (0.16), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG W 244 TYR 0.015 0.002 TYR K 393 PHE 0.009 0.001 PHE B 237 HIS 0.003 0.001 HISBA 281 Details of bonding type rmsd covalent geometry : bond 0.00422 (42108) covalent geometry : angle 0.72954 (56925) hydrogen bonds : bond 0.06626 ( 2277) hydrogen bonds : angle 4.78623 ( 6534) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1393 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 320 poor density : 1073 time to evaluate : 1.796 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 297 GLN cc_start: 0.8178 (tt0) cc_final: 0.7915 (tm-30) REVERT: A 302 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7592 (tm-30) REVERT: A 303 GLN cc_start: 0.7648 (OUTLIER) cc_final: 0.7089 (mp-120) REVERT: A 356 ARG cc_start: 0.7687 (ppp80) cc_final: 0.7303 (ppp80) REVERT: A 381 ASP cc_start: 0.7731 (m-30) cc_final: 0.7297 (m-30) REVERT: A 383 GLU cc_start: 0.8492 (mt-10) cc_final: 0.8136 (mp0) REVERT: A 402 LEU cc_start: 0.9083 (mm) cc_final: 0.8765 (mm) REVERT: B 242 GLU cc_start: 0.8390 (mt-10) cc_final: 0.8138 (mt-10) REVERT: B 244 ARG cc_start: 0.7973 (mmm160) cc_final: 0.7551 (mtt90) REVERT: B 276 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.8004 (mp0) REVERT: B 297 GLN cc_start: 0.8227 (tt0) cc_final: 0.7895 (tm-30) REVERT: B 302 GLU cc_start: 0.7870 (tm-30) cc_final: 0.7390 (tm-30) REVERT: B 381 ASP cc_start: 0.7676 (m-30) cc_final: 0.7369 (m-30) REVERT: B 383 GLU cc_start: 0.8638 (mt-10) cc_final: 0.8281 (mp0) REVERT: B 424 ASP cc_start: 0.8593 (m-30) cc_final: 0.8317 (m-30) REVERT: C 242 GLU cc_start: 0.8367 (mt-10) cc_final: 0.8161 (mt-10) REVERT: C 296 ARG cc_start: 0.8136 (ttm-80) cc_final: 0.7909 (ttt90) REVERT: C 297 GLN cc_start: 0.8266 (tt0) cc_final: 0.7908 (tm-30) REVERT: C 302 GLU cc_start: 0.7866 (tm-30) cc_final: 0.7653 (tm-30) REVERT: C 303 GLN cc_start: 0.7667 (OUTLIER) cc_final: 0.7350 (pm20) REVERT: C 402 LEU cc_start: 0.9082 (mm) cc_final: 0.8803 (mm) REVERT: C 413 GLU cc_start: 0.8446 (tm-30) cc_final: 0.8234 (tm-30) REVERT: C 424 ASP cc_start: 0.8643 (m-30) cc_final: 0.8352 (m-30) REVERT: D 275 LYS cc_start: 0.6903 (tttm) cc_final: 0.6613 (mtmp) REVERT: D 276 GLU cc_start: 0.8313 (OUTLIER) cc_final: 0.8025 (mp0) REVERT: D 297 GLN cc_start: 0.8185 (tt0) cc_final: 0.7978 (tm-30) REVERT: D 356 ARG cc_start: 0.7822 (ppp80) cc_final: 0.7509 (ppp80) REVERT: D 383 GLU cc_start: 0.8779 (mt-10) cc_final: 0.8461 (mp0) REVERT: D 402 LEU cc_start: 0.9055 (mm) cc_final: 0.8734 (mm) REVERT: D 413 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7889 (tm-30) REVERT: E 236 LYS cc_start: 0.8830 (pptt) cc_final: 0.8629 (pptt) REVERT: E 297 GLN cc_start: 0.8278 (tt0) cc_final: 0.7983 (tm-30) REVERT: E 302 GLU cc_start: 0.7855 (tm-30) cc_final: 0.7642 (tm-30) REVERT: E 303 GLN cc_start: 0.7619 (OUTLIER) cc_final: 0.7117 (mp10) REVERT: E 356 ARG cc_start: 0.7701 (ppp80) cc_final: 0.7495 (ppp80) REVERT: E 383 GLU cc_start: 0.8827 (mt-10) cc_final: 0.8378 (mp0) REVERT: F 297 GLN cc_start: 0.8241 (tt0) cc_final: 0.7921 (tm-30) REVERT: F 356 ARG cc_start: 0.7638 (ppp80) cc_final: 0.7279 (ppp80) REVERT: F 413 GLU cc_start: 0.8270 (tm-30) cc_final: 0.8064 (tm-30) REVERT: G 242 GLU cc_start: 0.8337 (mt-10) cc_final: 0.8109 (mt-10) REVERT: G 297 GLN cc_start: 0.8269 (tt0) cc_final: 0.8017 (tm-30) REVERT: G 383 GLU cc_start: 0.8670 (mt-10) cc_final: 0.8207 (mp0) REVERT: G 402 LEU cc_start: 0.9019 (mm) cc_final: 0.8698 (mm) REVERT: G 413 GLU cc_start: 0.8664 (tt0) cc_final: 0.8204 (tm-30) REVERT: G 417 ARG cc_start: 0.8553 (OUTLIER) cc_final: 0.8127 (ttm170) REVERT: H 275 LYS cc_start: 0.6668 (tttm) cc_final: 0.6378 (mtmm) REVERT: H 279 GLU cc_start: 0.8473 (mp0) cc_final: 0.8074 (mp0) REVERT: H 297 GLN cc_start: 0.8326 (tt0) cc_final: 0.8038 (tm-30) REVERT: H 302 GLU cc_start: 0.7930 (tm-30) cc_final: 0.7646 (tm-30) REVERT: H 303 GLN cc_start: 0.7604 (OUTLIER) cc_final: 0.7156 (mp10) REVERT: H 402 LEU cc_start: 0.9048 (mm) cc_final: 0.8756 (mm) REVERT: I 276 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8118 (mp0) REVERT: I 297 GLN cc_start: 0.8302 (tt0) cc_final: 0.7977 (tm-30) REVERT: I 302 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7563 (tm-30) REVERT: I 402 LEU cc_start: 0.9081 (mm) cc_final: 0.8778 (mm) REVERT: I 424 ASP cc_start: 0.8641 (m-30) cc_final: 0.8381 (m-30) REVERT: J 269 GLN cc_start: 0.8577 (OUTLIER) cc_final: 0.7828 (mm110) REVERT: J 275 LYS cc_start: 0.6875 (OUTLIER) cc_final: 0.6640 (mtmm) REVERT: J 297 GLN cc_start: 0.8208 (tt0) cc_final: 0.7896 (tm-30) REVERT: J 303 GLN cc_start: 0.7625 (OUTLIER) cc_final: 0.6919 (mp-120) REVERT: J 356 ARG cc_start: 0.7816 (ppp80) cc_final: 0.7418 (ppp80) REVERT: J 383 GLU cc_start: 0.8824 (mt-10) cc_final: 0.8527 (mp0) REVERT: J 393 TYR cc_start: 0.6612 (OUTLIER) cc_final: 0.6123 (m-10) REVERT: J 402 LEU cc_start: 0.9098 (mm) cc_final: 0.8757 (mm) REVERT: J 410 LYS cc_start: 0.8660 (tppp) cc_final: 0.8452 (tppt) REVERT: J 413 GLU cc_start: 0.8706 (tt0) cc_final: 0.8275 (tm-30) REVERT: K 271 ASP cc_start: 0.8654 (t0) cc_final: 0.8411 (t0) REVERT: K 275 LYS cc_start: 0.6436 (tttm) cc_final: 0.6220 (mtmm) REVERT: K 290 LYS cc_start: 0.9064 (tptp) cc_final: 0.8826 (tptp) REVERT: K 297 GLN cc_start: 0.8358 (tt0) cc_final: 0.8036 (tm-30) REVERT: K 302 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7654 (tm-30) REVERT: K 303 GLN cc_start: 0.7752 (OUTLIER) cc_final: 0.7082 (mp-120) REVERT: K 383 GLU cc_start: 0.8594 (mt-10) cc_final: 0.8273 (mp0) REVERT: L 242 GLU cc_start: 0.8359 (mt-10) cc_final: 0.8150 (mt-10) REVERT: L 277 GLN cc_start: 0.8569 (tt0) cc_final: 0.8247 (tt0) REVERT: L 297 GLN cc_start: 0.8330 (tt0) cc_final: 0.8024 (tm-30) REVERT: L 303 GLN cc_start: 0.7670 (OUTLIER) cc_final: 0.7420 (pm20) REVERT: L 377 MET cc_start: 0.8645 (OUTLIER) cc_final: 0.8192 (mtt) REVERT: L 402 LEU cc_start: 0.8903 (mm) cc_final: 0.8628 (tp) REVERT: M 297 GLN cc_start: 0.8236 (tt0) cc_final: 0.7981 (tm-30) REVERT: M 302 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7592 (tm-30) REVERT: M 356 ARG cc_start: 0.7707 (ppp80) cc_final: 0.7323 (ppp80) REVERT: M 402 LEU cc_start: 0.8983 (mm) cc_final: 0.8738 (mm) REVERT: N 297 GLN cc_start: 0.8320 (tt0) cc_final: 0.8066 (tm-30) REVERT: N 303 GLN cc_start: 0.7638 (OUTLIER) cc_final: 0.7014 (mp-120) REVERT: N 402 LEU cc_start: 0.9092 (mm) cc_final: 0.8783 (mm) REVERT: O 297 GLN cc_start: 0.8324 (tt0) cc_final: 0.7983 (tm-30) REVERT: O 302 GLU cc_start: 0.7884 (tm-30) cc_final: 0.7577 (tm-30) REVERT: O 303 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.7222 (pm20) REVERT: O 402 LEU cc_start: 0.9018 (mm) cc_final: 0.8697 (mm) REVERT: P 242 GLU cc_start: 0.8324 (mt-10) cc_final: 0.8054 (mt-10) REVERT: P 277 GLN cc_start: 0.8586 (tt0) cc_final: 0.8371 (tt0) REVERT: P 279 GLU cc_start: 0.8480 (pm20) cc_final: 0.8175 (mp0) REVERT: P 297 GLN cc_start: 0.8265 (tt0) cc_final: 0.7861 (tm-30) REVERT: P 356 ARG cc_start: 0.7746 (ppp80) cc_final: 0.7394 (ppp80) REVERT: P 376 LYS cc_start: 0.8418 (ptmm) cc_final: 0.8207 (tttt) REVERT: P 383 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8481 (mp0) REVERT: Q 236 LYS cc_start: 0.8750 (pttm) cc_final: 0.8471 (pptt) REVERT: Q 297 GLN cc_start: 0.8333 (tt0) cc_final: 0.8088 (tm-30) REVERT: Q 303 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7296 (mp-120) REVERT: Q 402 LEU cc_start: 0.9091 (mm) cc_final: 0.8790 (mm) REVERT: R 242 GLU cc_start: 0.8229 (mt-10) cc_final: 0.7573 (mm-30) REVERT: R 275 LYS cc_start: 0.6777 (tttm) cc_final: 0.6448 (mtmp) REVERT: R 279 GLU cc_start: 0.8499 (pm20) cc_final: 0.8103 (pm20) REVERT: R 297 GLN cc_start: 0.8323 (tt0) cc_final: 0.7912 (tm-30) REVERT: R 303 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.7075 (mp-120) REVERT: R 356 ARG cc_start: 0.7632 (ppp80) cc_final: 0.7429 (ppp80) REVERT: R 402 LEU cc_start: 0.9028 (mm) cc_final: 0.8746 (mm) REVERT: R 417 ARG cc_start: 0.8518 (ttm110) cc_final: 0.8147 (ttp-170) REVERT: R 424 ASP cc_start: 0.8672 (m-30) cc_final: 0.8424 (m-30) REVERT: S 242 GLU cc_start: 0.8346 (mt-10) cc_final: 0.8100 (mt-10) REVERT: S 275 LYS cc_start: 0.6394 (tttm) cc_final: 0.6154 (mtmm) REVERT: S 297 GLN cc_start: 0.8215 (tt0) cc_final: 0.7977 (tm-30) REVERT: S 303 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.7324 (pm20) REVERT: S 383 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8289 (mp0) REVERT: S 402 LEU cc_start: 0.8928 (mm) cc_final: 0.8662 (tp) REVERT: T 279 GLU cc_start: 0.8520 (pm20) cc_final: 0.8197 (pm20) REVERT: T 297 GLN cc_start: 0.8317 (tt0) cc_final: 0.8026 (tm-30) REVERT: T 302 GLU cc_start: 0.7796 (tm-30) cc_final: 0.7494 (tm-30) REVERT: T 303 GLN cc_start: 0.7677 (OUTLIER) cc_final: 0.7203 (mp10) REVERT: T 376 LYS cc_start: 0.8318 (OUTLIER) cc_final: 0.8110 (tttt) REVERT: T 377 MET cc_start: 0.8514 (mtm) cc_final: 0.8233 (mpt) REVERT: T 383 GLU cc_start: 0.8762 (mt-10) cc_final: 0.8395 (mp0) REVERT: T 402 LEU cc_start: 0.9069 (mm) cc_final: 0.8763 (mm) REVERT: V 242 GLU cc_start: 0.8172 (mt-10) cc_final: 0.7804 (mt-10) REVERT: V 297 GLN cc_start: 0.8350 (tt0) cc_final: 0.8075 (tm-30) REVERT: V 356 ARG cc_start: 0.7914 (ppp80) cc_final: 0.7541 (ppp80) REVERT: V 370 ARG cc_start: 0.8871 (OUTLIER) cc_final: 0.8163 (ttt180) REVERT: W 242 GLU cc_start: 0.8306 (mt-10) cc_final: 0.8058 (mt-10) REVERT: W 297 GLN cc_start: 0.8306 (tt0) cc_final: 0.8021 (tm-30) REVERT: W 302 GLU cc_start: 0.7630 (tm-30) cc_final: 0.7239 (tm-30) REVERT: W 402 LEU cc_start: 0.9076 (mm) cc_final: 0.8796 (mm) REVERT: X 242 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8133 (mt-10) REVERT: X 269 GLN cc_start: 0.8580 (OUTLIER) cc_final: 0.7385 (mm-40) REVERT: X 275 LYS cc_start: 0.6914 (tttm) cc_final: 0.6674 (mtmm) REVERT: X 297 GLN cc_start: 0.8201 (tt0) cc_final: 0.7993 (tm-30) REVERT: X 402 LEU cc_start: 0.9017 (mm) cc_final: 0.8712 (mm) REVERT: Y 242 GLU cc_start: 0.8303 (mt-10) cc_final: 0.8093 (mt-10) REVERT: Y 275 LYS cc_start: 0.6714 (tttm) cc_final: 0.6337 (mtmm) REVERT: Y 279 GLU cc_start: 0.8467 (mp0) cc_final: 0.8073 (mp0) REVERT: Y 303 GLN cc_start: 0.7527 (OUTLIER) cc_final: 0.7182 (mp10) REVERT: Y 356 ARG cc_start: 0.7671 (ppp80) cc_final: 0.7443 (ppp80) REVERT: Y 402 LEU cc_start: 0.9060 (mm) cc_final: 0.8759 (OUTLIER) REVERT: Z 242 GLU cc_start: 0.8392 (mt-10) cc_final: 0.8108 (mt-10) REVERT: Z 297 GLN cc_start: 0.8269 (tt0) cc_final: 0.7994 (tm-30) REVERT: Z 303 GLN cc_start: 0.7487 (OUTLIER) cc_final: 0.7103 (mp10) REVERT: Z 402 LEU cc_start: 0.9023 (mm) cc_final: 0.8711 (OUTLIER) REVERT: AA 279 GLU cc_start: 0.8453 (pm20) cc_final: 0.7994 (pm20) REVERT: AA 297 GLN cc_start: 0.8289 (tt0) cc_final: 0.7995 (tm-30) REVERT: AA 413 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8157 (tm-30) REVERT: BA 275 LYS cc_start: 0.6710 (tttm) cc_final: 0.6267 (mtmm) REVERT: BA 297 GLN cc_start: 0.8423 (tt0) cc_final: 0.8135 (tm-30) REVERT: BA 303 GLN cc_start: 0.7563 (OUTLIER) cc_final: 0.7137 (mp-120) REVERT: BA 376 LYS cc_start: 0.8292 (tttt) cc_final: 0.8086 (ptmm) REVERT: BA 402 LEU cc_start: 0.9016 (mm) cc_final: 0.8775 (mm) REVERT: BA 424 ASP cc_start: 0.8680 (m-30) cc_final: 0.8432 (m-30) REVERT: CA 242 GLU cc_start: 0.8364 (mt-10) cc_final: 0.8141 (mt-10) REVERT: CA 275 LYS cc_start: 0.6760 (tttm) cc_final: 0.6508 (mtmm) REVERT: CA 297 GLN cc_start: 0.8342 (tt0) cc_final: 0.7992 (tm-30) REVERT: CA 356 ARG cc_start: 0.7663 (ppp80) cc_final: 0.7205 (ppp80) REVERT: CA 402 LEU cc_start: 0.9055 (mm) cc_final: 0.8820 (mm) REVERT: DA 275 LYS cc_start: 0.6637 (tttm) cc_final: 0.6343 (mtmm) REVERT: DA 297 GLN cc_start: 0.8274 (tt0) cc_final: 0.7943 (tm-30) REVERT: DA 302 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7542 (tm-30) REVERT: EA 242 GLU cc_start: 0.8294 (mt-10) cc_final: 0.8018 (mt-10) REVERT: EA 297 GLN cc_start: 0.8220 (tt0) cc_final: 0.7946 (tm-30) REVERT: EA 356 ARG cc_start: 0.7596 (ppp80) cc_final: 0.7320 (ppp80) REVERT: EA 402 LEU cc_start: 0.9129 (mm) cc_final: 0.8823 (mm) REVERT: FA 242 GLU cc_start: 0.8304 (mt-10) cc_final: 0.8041 (mt-10) REVERT: FA 297 GLN cc_start: 0.8249 (tt0) cc_final: 0.7960 (tm-30) REVERT: FA 302 GLU cc_start: 0.7925 (tm-30) cc_final: 0.7554 (tm-30) REVERT: FA 303 GLN cc_start: 0.7682 (OUTLIER) cc_final: 0.7338 (pm20) REVERT: FA 402 LEU cc_start: 0.9048 (mm) cc_final: 0.8743 (mm) REVERT: FA 424 ASP cc_start: 0.8601 (m-30) cc_final: 0.8395 (m-30) REVERT: GA 275 LYS cc_start: 0.6820 (tttm) cc_final: 0.6583 (mtmm) REVERT: GA 277 GLN cc_start: 0.8535 (tt0) cc_final: 0.8276 (tt0) REVERT: GA 302 GLU cc_start: 0.7961 (tm-30) cc_final: 0.7560 (tm-30) REVERT: GA 356 ARG cc_start: 0.7855 (ppp80) cc_final: 0.7530 (ppp80) REVERT: GA 402 LEU cc_start: 0.9013 (mm) cc_final: 0.8694 (mm) REVERT: GA 413 GLU cc_start: 0.8376 (tm-30) cc_final: 0.8010 (tm-30) REVERT: GA 417 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.8152 (ttm110) REVERT: HA 242 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7730 (mt-10) REVERT: HA 297 GLN cc_start: 0.8311 (tt0) cc_final: 0.7983 (tm-30) REVERT: HA 302 GLU cc_start: 0.7829 (tm-30) cc_final: 0.7481 (tm-30) REVERT: HA 383 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8457 (mp0) REVERT: HA 402 LEU cc_start: 0.9075 (mm) cc_final: 0.8761 (mm) REVERT: HA 417 ARG cc_start: 0.8488 (OUTLIER) cc_final: 0.8225 (ttm110) outliers start: 320 outliers final: 158 residues processed: 1326 average time/residue: 1.0332 time to fit residues: 1581.3255 Evaluate side-chains 1172 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 185 poor density : 987 time to evaluate : 1.650 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 358 THR Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 276 GLU Chi-restraints excluded: chain B residue 295 SER Chi-restraints excluded: chain B residue 372 ILE Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 289 SER Chi-restraints excluded: chain C residue 303 GLN Chi-restraints excluded: chain C residue 372 ILE Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 289 SER Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 358 THR Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 295 SER Chi-restraints excluded: chain E residue 303 GLN Chi-restraints excluded: chain E residue 358 THR Chi-restraints excluded: chain E residue 372 ILE Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 256 ILE Chi-restraints excluded: chain F residue 262 VAL Chi-restraints excluded: chain F residue 289 SER Chi-restraints excluded: chain F residue 295 SER Chi-restraints excluded: chain G residue 256 ILE Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 267 THR Chi-restraints excluded: chain G residue 358 THR Chi-restraints excluded: chain G residue 417 ARG Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 358 THR Chi-restraints excluded: chain H residue 376 LYS Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 266 VAL Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 358 THR Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 275 LYS Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 393 TYR Chi-restraints excluded: chain K residue 256 ILE Chi-restraints excluded: chain K residue 262 VAL Chi-restraints excluded: chain K residue 289 SER Chi-restraints excluded: chain K residue 295 SER Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 372 ILE Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain K residue 402 LEU Chi-restraints excluded: chain L residue 256 ILE Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 289 SER Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 303 GLN Chi-restraints excluded: chain L residue 358 THR Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 377 MET Chi-restraints excluded: chain M residue 256 ILE Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 358 THR Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 289 SER Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 358 THR Chi-restraints excluded: chain N residue 372 ILE Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 303 GLN Chi-restraints excluded: chain O residue 358 THR Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain P residue 256 ILE Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 393 TYR Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 289 SER Chi-restraints excluded: chain R residue 303 GLN Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 303 GLN Chi-restraints excluded: chain S residue 358 THR Chi-restraints excluded: chain S residue 375 THR Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 289 SER Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 376 LYS Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 289 SER Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 358 THR Chi-restraints excluded: chain V residue 370 ARG Chi-restraints excluded: chain V residue 372 ILE Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 289 SER Chi-restraints excluded: chain W residue 295 SER Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 267 THR Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 267 THR Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 267 THR Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 358 THR Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 295 SER Chi-restraints excluded: chain AA residue 375 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 267 THR Chi-restraints excluded: chain BA residue 289 SER Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 372 ILE Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain CA residue 393 TYR Chi-restraints excluded: chain CA residue 410 LYS Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 267 THR Chi-restraints excluded: chain DA residue 289 SER Chi-restraints excluded: chain DA residue 303 GLN Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 428 ASP Chi-restraints excluded: chain EA residue 249 ILE Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 295 SER Chi-restraints excluded: chain EA residue 303 GLN Chi-restraints excluded: chain EA residue 358 THR Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 393 TYR Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 303 GLN Chi-restraints excluded: chain FA residue 358 THR Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 295 SER Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 358 THR Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 417 ARG Chi-restraints excluded: chain HA residue 256 ILE Chi-restraints excluded: chain HA residue 262 VAL Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 295 SER Chi-restraints excluded: chain HA residue 358 THR Chi-restraints excluded: chain HA residue 372 ILE Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 393 TYR Chi-restraints excluded: chain HA residue 417 ARG Chi-restraints excluded: chain HA residue 418 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 68 optimal weight: 0.9980 chunk 4 optimal weight: 3.9990 chunk 274 optimal weight: 0.4980 chunk 95 optimal weight: 3.9990 chunk 135 optimal weight: 0.9980 chunk 435 optimal weight: 0.0470 chunk 319 optimal weight: 1.9990 chunk 385 optimal weight: 0.9980 chunk 176 optimal weight: 3.9990 chunk 177 optimal weight: 0.6980 chunk 183 optimal weight: 3.9990 overall best weight: 0.6478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 277 GLN O 277 GLN Q 277 GLN V 277 GLN ** BA 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3681 r_free = 0.3681 target = 0.090702 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3377 r_free = 0.3377 target = 0.072611 restraints weight = 92229.280| |-----------------------------------------------------------------------------| r_work (start): 0.3377 rms_B_bonded: 3.25 r_work: 0.3273 rms_B_bonded: 3.35 restraints_weight: 0.5000 r_work (final): 0.3273 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8019 moved from start: 1.1627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 42108 Z= 0.136 Angle : 0.700 8.860 56925 Z= 0.364 Chirality : 0.042 0.151 6567 Planarity : 0.004 0.045 7689 Dihedral : 4.503 15.616 5841 Min Nonbonded Distance : 2.597 Molprobity Statistics. All-atom Clashscore : 6.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 5.62 % Allowed : 28.56 % Favored : 65.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.87 (0.11), residues: 5313 helix: 3.62 (0.12), residues: 1419 sheet: 1.26 (0.10), residues: 2607 loop : -1.74 (0.16), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARGFA 417 TYR 0.013 0.001 TYR K 393 PHE 0.010 0.001 PHE Z 237 HIS 0.002 0.001 HIS W 281 Details of bonding type rmsd covalent geometry : bond 0.00309 (42108) covalent geometry : angle 0.70028 (56925) hydrogen bonds : bond 0.05409 ( 2277) hydrogen bonds : angle 4.56200 ( 6534) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1367 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 254 poor density : 1113 time to evaluate : 1.709 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 279 GLU cc_start: 0.8417 (mp0) cc_final: 0.8011 (mp0) REVERT: A 290 LYS cc_start: 0.8802 (tptp) cc_final: 0.8581 (tptp) REVERT: A 297 GLN cc_start: 0.8173 (tt0) cc_final: 0.7948 (tm-30) REVERT: A 302 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7713 (tm-30) REVERT: A 303 GLN cc_start: 0.7615 (OUTLIER) cc_final: 0.7214 (mp-120) REVERT: A 362 GLU cc_start: 0.7952 (tm-30) cc_final: 0.7618 (tm-30) REVERT: A 381 ASP cc_start: 0.7587 (m-30) cc_final: 0.7113 (m-30) REVERT: A 383 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8182 (mp0) REVERT: A 402 LEU cc_start: 0.9086 (mm) cc_final: 0.8788 (mm) REVERT: B 242 GLU cc_start: 0.8345 (mt-10) cc_final: 0.8101 (mt-10) REVERT: B 244 ARG cc_start: 0.7891 (mmm160) cc_final: 0.7596 (mtt90) REVERT: B 276 GLU cc_start: 0.8416 (mp0) cc_final: 0.7972 (mp0) REVERT: B 297 GLN cc_start: 0.8219 (tt0) cc_final: 0.7874 (tm-30) REVERT: B 303 GLN cc_start: 0.7346 (OUTLIER) cc_final: 0.6912 (pm20) REVERT: B 362 GLU cc_start: 0.8184 (tm-30) cc_final: 0.7792 (tm-30) REVERT: B 383 GLU cc_start: 0.8602 (mt-10) cc_final: 0.8290 (mp0) REVERT: B 402 LEU cc_start: 0.9005 (mm) cc_final: 0.8744 (mm) REVERT: B 424 ASP cc_start: 0.8602 (m-30) cc_final: 0.8339 (m-30) REVERT: C 242 GLU cc_start: 0.8359 (mt-10) cc_final: 0.8100 (mt-10) REVERT: C 297 GLN cc_start: 0.8299 (tt0) cc_final: 0.7840 (tm-30) REVERT: C 302 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7297 (tm-30) REVERT: C 402 LEU cc_start: 0.9090 (mm) cc_final: 0.8815 (mm) REVERT: C 413 GLU cc_start: 0.8447 (tm-30) cc_final: 0.8001 (tm-30) REVERT: C 417 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.7248 (ttm110) REVERT: C 424 ASP cc_start: 0.8628 (m-30) cc_final: 0.8361 (m-30) REVERT: D 242 GLU cc_start: 0.7971 (mt-10) cc_final: 0.7547 (mt-10) REVERT: D 275 LYS cc_start: 0.6924 (tttm) cc_final: 0.6664 (mtmp) REVERT: D 276 GLU cc_start: 0.8308 (mp0) cc_final: 0.8036 (mp0) REVERT: D 303 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.7032 (mp-120) REVERT: D 362 GLU cc_start: 0.8095 (tm-30) cc_final: 0.7673 (tm-30) REVERT: D 383 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8410 (mp0) REVERT: D 395 THR cc_start: 0.4191 (OUTLIER) cc_final: 0.3984 (p) REVERT: D 402 LEU cc_start: 0.9017 (mm) cc_final: 0.8673 (mm) REVERT: D 413 GLU cc_start: 0.8294 (tm-30) cc_final: 0.8074 (tm-30) REVERT: D 425 LYS cc_start: 0.9455 (pmtt) cc_final: 0.9255 (pptt) REVERT: E 297 GLN cc_start: 0.8264 (tt0) cc_final: 0.8003 (tm-30) REVERT: E 303 GLN cc_start: 0.7501 (OUTLIER) cc_final: 0.7077 (mp10) REVERT: E 383 GLU cc_start: 0.8805 (mt-10) cc_final: 0.8381 (mp0) REVERT: E 402 LEU cc_start: 0.9033 (mm) cc_final: 0.8722 (mm) REVERT: F 297 GLN cc_start: 0.8227 (tt0) cc_final: 0.8017 (tm-30) REVERT: F 303 GLN cc_start: 0.7401 (OUTLIER) cc_final: 0.7048 (mp10) REVERT: F 377 MET cc_start: 0.8550 (mpp) cc_final: 0.7428 (mpt) REVERT: F 395 THR cc_start: 0.4268 (OUTLIER) cc_final: 0.3762 (p) REVERT: F 402 LEU cc_start: 0.8998 (mm) cc_final: 0.8689 (mm) REVERT: F 413 GLU cc_start: 0.8325 (tm-30) cc_final: 0.7951 (tm-30) REVERT: G 242 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8128 (mt-10) REVERT: G 302 GLU cc_start: 0.8022 (tm-30) cc_final: 0.7629 (tm-30) REVERT: G 383 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8286 (mp0) REVERT: G 402 LEU cc_start: 0.8976 (mm) cc_final: 0.8646 (mm) REVERT: G 413 GLU cc_start: 0.8674 (tt0) cc_final: 0.8101 (tm-30) REVERT: G 417 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.7976 (ttm170) REVERT: H 242 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7545 (mm-30) REVERT: H 275 LYS cc_start: 0.6696 (OUTLIER) cc_final: 0.6368 (mttp) REVERT: H 279 GLU cc_start: 0.8522 (mp0) cc_final: 0.7957 (mp0) REVERT: H 297 GLN cc_start: 0.8294 (tt0) cc_final: 0.8040 (tm-30) REVERT: H 303 GLN cc_start: 0.7530 (OUTLIER) cc_final: 0.7133 (mp10) REVERT: H 362 GLU cc_start: 0.8141 (tm-30) cc_final: 0.7764 (tm-30) REVERT: H 402 LEU cc_start: 0.9000 (mm) cc_final: 0.8683 (mm) REVERT: H 413 GLU cc_start: 0.8477 (tm-30) cc_final: 0.7976 (tm-30) REVERT: I 276 GLU cc_start: 0.8429 (mt-10) cc_final: 0.8010 (mp0) REVERT: I 297 GLN cc_start: 0.8303 (tt0) cc_final: 0.8011 (tm-30) REVERT: I 303 GLN cc_start: 0.7524 (OUTLIER) cc_final: 0.7158 (mp10) REVERT: I 362 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7703 (tm-30) REVERT: I 402 LEU cc_start: 0.9047 (mm) cc_final: 0.8749 (mm) REVERT: I 424 ASP cc_start: 0.8600 (m-30) cc_final: 0.8397 (m-30) REVERT: J 269 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.7775 (mm110) REVERT: J 275 LYS cc_start: 0.6860 (OUTLIER) cc_final: 0.6607 (mtmm) REVERT: J 297 GLN cc_start: 0.8201 (tt0) cc_final: 0.7991 (tm-30) REVERT: J 303 GLN cc_start: 0.7604 (OUTLIER) cc_final: 0.6952 (mp-120) REVERT: J 356 ARG cc_start: 0.7793 (ppp80) cc_final: 0.7432 (ppp80) REVERT: J 362 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7616 (tm-30) REVERT: J 383 GLU cc_start: 0.8776 (mt-10) cc_final: 0.8506 (mp0) REVERT: J 395 THR cc_start: 0.4400 (OUTLIER) cc_final: 0.4057 (p) REVERT: J 402 LEU cc_start: 0.9059 (mm) cc_final: 0.8706 (mm) REVERT: J 410 LYS cc_start: 0.8597 (tppp) cc_final: 0.8319 (mmpt) REVERT: J 413 GLU cc_start: 0.8739 (tt0) cc_final: 0.8322 (tm-30) REVERT: K 275 LYS cc_start: 0.6407 (tttm) cc_final: 0.6195 (mtmm) REVERT: K 297 GLN cc_start: 0.8339 (tt0) cc_final: 0.8088 (tm-30) REVERT: K 302 GLU cc_start: 0.8073 (tm-30) cc_final: 0.7688 (tm-30) REVERT: K 303 GLN cc_start: 0.7646 (OUTLIER) cc_final: 0.7097 (mp-120) REVERT: K 383 GLU cc_start: 0.8559 (mt-10) cc_final: 0.8323 (mp0) REVERT: K 395 THR cc_start: 0.4347 (OUTLIER) cc_final: 0.4100 (p) REVERT: L 242 GLU cc_start: 0.8402 (mt-10) cc_final: 0.8145 (mt-10) REVERT: L 277 GLN cc_start: 0.8552 (tt0) cc_final: 0.8265 (tt0) REVERT: L 297 GLN cc_start: 0.8317 (tt0) cc_final: 0.8051 (tm-30) REVERT: L 303 GLN cc_start: 0.7552 (OUTLIER) cc_final: 0.7187 (mp10) REVERT: L 413 GLU cc_start: 0.8408 (tm-30) cc_final: 0.7969 (tm-30) REVERT: M 242 GLU cc_start: 0.8030 (mt-10) cc_final: 0.7571 (mt-10) REVERT: M 276 GLU cc_start: 0.8292 (mp0) cc_final: 0.8090 (mp0) REVERT: M 303 GLN cc_start: 0.7623 (OUTLIER) cc_final: 0.7186 (mp10) REVERT: M 356 ARG cc_start: 0.7776 (ppp80) cc_final: 0.7531 (ppp80) REVERT: M 395 THR cc_start: 0.4413 (OUTLIER) cc_final: 0.4080 (p) REVERT: M 402 LEU cc_start: 0.8966 (mm) cc_final: 0.8711 (mm) REVERT: M 414 ASP cc_start: 0.8141 (m-30) cc_final: 0.7856 (m-30) REVERT: N 297 GLN cc_start: 0.8310 (tt0) cc_final: 0.8087 (tm-30) REVERT: N 303 GLN cc_start: 0.7565 (OUTLIER) cc_final: 0.7164 (mp10) REVERT: N 395 THR cc_start: 0.4351 (OUTLIER) cc_final: 0.4021 (p) REVERT: N 402 LEU cc_start: 0.9075 (mm) cc_final: 0.8742 (mm) REVERT: O 242 GLU cc_start: 0.8213 (mt-10) cc_final: 0.7552 (mm-30) REVERT: O 269 GLN cc_start: 0.8224 (mm-40) cc_final: 0.8003 (mm110) REVERT: O 297 GLN cc_start: 0.8288 (tt0) cc_final: 0.8013 (tm-30) REVERT: O 303 GLN cc_start: 0.7488 (OUTLIER) cc_final: 0.7070 (mp10) REVERT: O 395 THR cc_start: 0.4580 (OUTLIER) cc_final: 0.4218 (p) REVERT: O 402 LEU cc_start: 0.8996 (mm) cc_final: 0.8644 (mm) REVERT: P 242 GLU cc_start: 0.8317 (mt-10) cc_final: 0.8018 (mt-10) REVERT: P 297 GLN cc_start: 0.8260 (tt0) cc_final: 0.7905 (tm-30) REVERT: P 303 GLN cc_start: 0.7568 (OUTLIER) cc_final: 0.7248 (mp10) REVERT: P 356 ARG cc_start: 0.7766 (ppp80) cc_final: 0.7486 (ppp80) REVERT: P 383 GLU cc_start: 0.8686 (mt-10) cc_final: 0.8172 (mp0) REVERT: P 395 THR cc_start: 0.4411 (OUTLIER) cc_final: 0.4023 (p) REVERT: P 402 LEU cc_start: 0.9017 (mm) cc_final: 0.8737 (mm) REVERT: Q 297 GLN cc_start: 0.8405 (tt0) cc_final: 0.8168 (tm-30) REVERT: Q 303 GLN cc_start: 0.7621 (OUTLIER) cc_final: 0.7281 (mp10) REVERT: Q 395 THR cc_start: 0.4522 (OUTLIER) cc_final: 0.4185 (p) REVERT: Q 402 LEU cc_start: 0.9038 (mm) cc_final: 0.8735 (mm) REVERT: R 242 GLU cc_start: 0.8152 (mt-10) cc_final: 0.7479 (mm-30) REVERT: R 297 GLN cc_start: 0.8274 (tt0) cc_final: 0.7891 (tm-30) REVERT: R 303 GLN cc_start: 0.7531 (OUTLIER) cc_final: 0.7189 (mp-120) REVERT: R 359 GLN cc_start: 0.8184 (tt0) cc_final: 0.7760 (tm-30) REVERT: R 402 LEU cc_start: 0.9017 (mm) cc_final: 0.8715 (mm) REVERT: R 413 GLU cc_start: 0.8316 (tm-30) cc_final: 0.7973 (tm-30) REVERT: R 417 ARG cc_start: 0.8350 (ttm110) cc_final: 0.8114 (ttp-170) REVERT: R 424 ASP cc_start: 0.8642 (m-30) cc_final: 0.8410 (m-30) REVERT: S 242 GLU cc_start: 0.8371 (mt-10) cc_final: 0.8094 (mt-10) REVERT: S 303 GLN cc_start: 0.7717 (OUTLIER) cc_final: 0.7352 (mp10) REVERT: S 383 GLU cc_start: 0.8453 (mt-10) cc_final: 0.8252 (mp0) REVERT: S 395 THR cc_start: 0.4314 (OUTLIER) cc_final: 0.4077 (p) REVERT: T 279 GLU cc_start: 0.8461 (pm20) cc_final: 0.8049 (pm20) REVERT: T 297 GLN cc_start: 0.8313 (tt0) cc_final: 0.8080 (tm-30) REVERT: T 303 GLN cc_start: 0.7592 (OUTLIER) cc_final: 0.7200 (mp10) REVERT: T 383 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8312 (mt-10) REVERT: T 395 THR cc_start: 0.4579 (OUTLIER) cc_final: 0.4270 (p) REVERT: T 402 LEU cc_start: 0.9040 (mm) cc_final: 0.8716 (mm) REVERT: V 242 GLU cc_start: 0.8131 (mt-10) cc_final: 0.7812 (mt-10) REVERT: V 297 GLN cc_start: 0.8332 (tt0) cc_final: 0.8115 (tm-30) REVERT: V 303 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.7208 (mp10) REVERT: V 356 ARG cc_start: 0.7827 (ppp80) cc_final: 0.7554 (ppp80) REVERT: W 242 GLU cc_start: 0.8325 (mt-10) cc_final: 0.8094 (mt-10) REVERT: W 303 GLN cc_start: 0.7813 (mt0) cc_final: 0.7246 (mp10) REVERT: W 402 LEU cc_start: 0.9046 (mm) cc_final: 0.8749 (mm) REVERT: W 413 GLU cc_start: 0.8304 (tm-30) cc_final: 0.8092 (tm-30) REVERT: X 242 GLU cc_start: 0.8388 (mt-10) cc_final: 0.8173 (mt-10) REVERT: X 269 GLN cc_start: 0.8210 (OUTLIER) cc_final: 0.7699 (mm-40) REVERT: X 275 LYS cc_start: 0.6891 (tttm) cc_final: 0.6549 (mtmm) REVERT: X 302 GLU cc_start: 0.7873 (tm-30) cc_final: 0.7619 (tm-30) REVERT: X 402 LEU cc_start: 0.8976 (mm) cc_final: 0.8659 (mm) REVERT: X 413 GLU cc_start: 0.8321 (tm-30) cc_final: 0.8014 (tm-30) REVERT: Y 242 GLU cc_start: 0.8328 (mt-10) cc_final: 0.8120 (mt-10) REVERT: Y 269 GLN cc_start: 0.8326 (mm-40) cc_final: 0.8065 (mm-40) REVERT: Y 279 GLU cc_start: 0.8457 (mp0) cc_final: 0.8068 (mp0) REVERT: Y 297 GLN cc_start: 0.8284 (tt0) cc_final: 0.7947 (tm-30) REVERT: Y 302 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7705 (tm-30) REVERT: Y 303 GLN cc_start: 0.7461 (OUTLIER) cc_final: 0.7172 (mp10) REVERT: Y 402 LEU cc_start: 0.9046 (mm) cc_final: 0.8741 (mm) REVERT: Z 242 GLU cc_start: 0.8364 (mt-10) cc_final: 0.8110 (mt-10) REVERT: Z 297 GLN cc_start: 0.8255 (tt0) cc_final: 0.8018 (tm-30) REVERT: Z 303 GLN cc_start: 0.7456 (OUTLIER) cc_final: 0.7076 (mp10) REVERT: Z 362 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7561 (tm-30) REVERT: Z 402 LEU cc_start: 0.8992 (mm) cc_final: 0.8665 (mm) REVERT: AA 279 GLU cc_start: 0.8381 (pm20) cc_final: 0.7958 (mp0) REVERT: AA 297 GLN cc_start: 0.8277 (tt0) cc_final: 0.8019 (tm-30) REVERT: AA 303 GLN cc_start: 0.7474 (OUTLIER) cc_final: 0.7155 (mp10) REVERT: AA 395 THR cc_start: 0.4447 (OUTLIER) cc_final: 0.4185 (p) REVERT: AA 413 GLU cc_start: 0.8411 (tm-30) cc_final: 0.8011 (tm-30) REVERT: AA 417 ARG cc_start: 0.8487 (OUTLIER) cc_final: 0.7617 (ttm110) REVERT: BA 242 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7713 (pt0) REVERT: BA 275 LYS cc_start: 0.6714 (tttm) cc_final: 0.6241 (mtmm) REVERT: BA 297 GLN cc_start: 0.8404 (tt0) cc_final: 0.8180 (tm-30) REVERT: BA 303 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.7099 (mp-120) REVERT: BA 376 LYS cc_start: 0.8256 (tttt) cc_final: 0.8039 (ptmm) REVERT: BA 395 THR cc_start: 0.4378 (OUTLIER) cc_final: 0.4015 (p) REVERT: BA 402 LEU cc_start: 0.8936 (mm) cc_final: 0.8683 (mm) REVERT: BA 424 ASP cc_start: 0.8684 (m-30) cc_final: 0.8457 (m-30) REVERT: CA 242 GLU cc_start: 0.8400 (mt-10) cc_final: 0.8091 (mt-10) REVERT: CA 275 LYS cc_start: 0.6678 (tttm) cc_final: 0.6472 (mtmm) REVERT: CA 297 GLN cc_start: 0.8297 (tt0) cc_final: 0.8074 (tm-30) REVERT: CA 303 GLN cc_start: 0.7962 (mt0) cc_final: 0.7436 (mp10) REVERT: CA 372 ILE cc_start: 0.8700 (OUTLIER) cc_final: 0.8453 (mp) REVERT: CA 402 LEU cc_start: 0.8973 (mm) cc_final: 0.8717 (mm) REVERT: CA 413 GLU cc_start: 0.8408 (tm-30) cc_final: 0.8099 (tm-30) REVERT: CA 424 ASP cc_start: 0.8960 (OUTLIER) cc_final: 0.8737 (t0) REVERT: DA 275 LYS cc_start: 0.6602 (OUTLIER) cc_final: 0.6326 (mttp) REVERT: DA 297 GLN cc_start: 0.8220 (tt0) cc_final: 0.8000 (tm-30) REVERT: DA 302 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7834 (tm-30) REVERT: DA 303 GLN cc_start: 0.7458 (OUTLIER) cc_final: 0.7050 (mp10) REVERT: DA 402 LEU cc_start: 0.8994 (mm) cc_final: 0.8751 (mm) REVERT: EA 242 GLU cc_start: 0.8286 (mt-10) cc_final: 0.8039 (mt-10) REVERT: EA 297 GLN cc_start: 0.8194 (tt0) cc_final: 0.7955 (tm-30) REVERT: EA 302 GLU cc_start: 0.8116 (tm-30) cc_final: 0.7735 (tm-30) REVERT: EA 303 GLN cc_start: 0.7506 (OUTLIER) cc_final: 0.7087 (mp10) REVERT: EA 356 ARG cc_start: 0.7584 (ppp80) cc_final: 0.7272 (ppp80) REVERT: EA 395 THR cc_start: 0.4465 (OUTLIER) cc_final: 0.4188 (p) REVERT: EA 402 LEU cc_start: 0.9124 (mm) cc_final: 0.8797 (mm) REVERT: EA 424 ASP cc_start: 0.8994 (OUTLIER) cc_final: 0.8779 (t0) REVERT: FA 242 GLU cc_start: 0.8294 (mt-10) cc_final: 0.8043 (mt-10) REVERT: FA 297 GLN cc_start: 0.8256 (tt0) cc_final: 0.8018 (tm-30) REVERT: FA 302 GLU cc_start: 0.8013 (tm-30) cc_final: 0.7650 (tm-30) REVERT: FA 402 LEU cc_start: 0.9016 (mm) cc_final: 0.8693 (mm) REVERT: FA 424 ASP cc_start: 0.8600 (m-30) cc_final: 0.8350 (m-30) REVERT: GA 276 GLU cc_start: 0.8210 (mp0) cc_final: 0.7765 (mp0) REVERT: GA 277 GLN cc_start: 0.8564 (tt0) cc_final: 0.8299 (tt0) REVERT: GA 302 GLU cc_start: 0.7952 (tm-30) cc_final: 0.7670 (tm-30) REVERT: GA 303 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.7049 (mp-120) REVERT: GA 356 ARG cc_start: 0.7846 (ppp80) cc_final: 0.7617 (ppp80) REVERT: GA 359 GLN cc_start: 0.8160 (tt0) cc_final: 0.7604 (tm-30) REVERT: GA 362 GLU cc_start: 0.8117 (tm-30) cc_final: 0.7750 (tm-30) REVERT: GA 376 LYS cc_start: 0.8348 (OUTLIER) cc_final: 0.7745 (ttmm) REVERT: GA 402 LEU cc_start: 0.8976 (mm) cc_final: 0.8659 (mm) REVERT: GA 413 GLU cc_start: 0.8376 (tm-30) cc_final: 0.7990 (tm-30) REVERT: GA 417 ARG cc_start: 0.8449 (OUTLIER) cc_final: 0.8095 (ttm110) REVERT: GA 435 SER cc_start: 0.8517 (OUTLIER) cc_final: 0.8288 (m) REVERT: HA 242 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7739 (mt-10) REVERT: HA 276 GLU cc_start: 0.8147 (mp0) cc_final: 0.7910 (mp0) REVERT: HA 297 GLN cc_start: 0.8313 (tt0) cc_final: 0.8049 (tm-30) REVERT: HA 303 GLN cc_start: 0.7532 (OUTLIER) cc_final: 0.7218 (mp10) REVERT: HA 383 GLU cc_start: 0.8684 (mt-10) cc_final: 0.8458 (mp0) REVERT: HA 395 THR cc_start: 0.4345 (OUTLIER) cc_final: 0.4049 (p) REVERT: HA 402 LEU cc_start: 0.9076 (mm) cc_final: 0.8716 (mm) outliers start: 254 outliers final: 113 residues processed: 1310 average time/residue: 1.0718 time to fit residues: 1610.2826 Evaluate side-chains 1154 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 169 poor density : 985 time to evaluate : 1.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 393 TYR Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 303 GLN Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain C residue 417 ARG Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 303 GLN Chi-restraints excluded: chain D residue 393 TYR Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 303 GLN Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 393 TYR Chi-restraints excluded: chain F residue 267 THR Chi-restraints excluded: chain F residue 303 GLN Chi-restraints excluded: chain F residue 395 THR Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 393 TYR Chi-restraints excluded: chain G residue 417 ARG Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 275 LYS Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 303 GLN Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 393 TYR Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 275 LYS Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 372 ILE Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 395 THR Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain K residue 395 THR Chi-restraints excluded: chain K residue 402 LEU Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 303 GLN Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 393 TYR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 372 ILE Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 393 TYR Chi-restraints excluded: chain M residue 395 THR Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 393 TYR Chi-restraints excluded: chain N residue 395 THR Chi-restraints excluded: chain O residue 249 ILE Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 303 GLN Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 TYR Chi-restraints excluded: chain O residue 395 THR Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 303 GLN Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain P residue 395 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 395 THR Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 303 GLN Chi-restraints excluded: chain R residue 372 ILE Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 303 GLN Chi-restraints excluded: chain S residue 375 THR Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain T residue 249 ILE Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain T residue 395 THR Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 376 LYS Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 256 ILE Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain W residue 393 TYR Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 393 TYR Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 376 LYS Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain AA residue 256 ILE Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 303 GLN Chi-restraints excluded: chain AA residue 372 ILE Chi-restraints excluded: chain AA residue 395 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain AA residue 417 ARG Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 267 THR Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 395 THR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 372 ILE Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain CA residue 393 TYR Chi-restraints excluded: chain CA residue 424 ASP Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 267 THR Chi-restraints excluded: chain DA residue 275 LYS Chi-restraints excluded: chain DA residue 303 GLN Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain DA residue 428 ASP Chi-restraints excluded: chain EA residue 249 ILE Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 303 GLN Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 393 TYR Chi-restraints excluded: chain EA residue 395 THR Chi-restraints excluded: chain EA residue 424 ASP Chi-restraints excluded: chain FA residue 249 ILE Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain GA residue 249 ILE Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 267 THR Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 372 ILE Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 376 LYS Chi-restraints excluded: chain GA residue 393 TYR Chi-restraints excluded: chain GA residue 417 ARG Chi-restraints excluded: chain GA residue 435 SER Chi-restraints excluded: chain HA residue 256 ILE Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 303 GLN Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 395 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 317 optimal weight: 1.9990 chunk 107 optimal weight: 3.9990 chunk 34 optimal weight: 4.9990 chunk 257 optimal weight: 2.9990 chunk 96 optimal weight: 0.4980 chunk 516 optimal weight: 0.0980 chunk 435 optimal weight: 0.2980 chunk 93 optimal weight: 2.9990 chunk 520 optimal weight: 0.9980 chunk 457 optimal weight: 1.9990 chunk 337 optimal weight: 2.9990 overall best weight: 0.7782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 277 GLN H 359 GLN I 359 GLN M 277 GLN M 299 ASN Q 277 GLN ** S 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 277 GLN W 359 GLN AA 359 GLN ** BA 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 277 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.090411 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.072301 restraints weight = 93126.537| |-----------------------------------------------------------------------------| r_work (start): 0.3368 rms_B_bonded: 3.29 r_work: 0.3261 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3261 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 1.1841 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 42108 Z= 0.142 Angle : 0.719 8.250 56925 Z= 0.374 Chirality : 0.042 0.153 6567 Planarity : 0.004 0.043 7689 Dihedral : 4.459 16.213 5841 Min Nonbonded Distance : 2.568 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % Rotamer: Outliers : 6.22 % Allowed : 30.08 % Favored : 63.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.99 (0.11), residues: 5313 helix: 3.68 (0.12), residues: 1419 sheet: 1.34 (0.10), residues: 2607 loop : -1.66 (0.16), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 247 TYR 0.013 0.001 TYR K 393 PHE 0.009 0.001 PHEEA 237 HIS 0.002 0.001 HIS Z 281 Details of bonding type rmsd covalent geometry : bond 0.00329 (42108) covalent geometry : angle 0.71869 (56925) hydrogen bonds : bond 0.05467 ( 2277) hydrogen bonds : angle 4.49771 ( 6534) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1347 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 281 poor density : 1066 time to evaluate : 1.744 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 279 GLU cc_start: 0.8428 (mp0) cc_final: 0.7987 (mp0) REVERT: A 297 GLN cc_start: 0.8220 (tt0) cc_final: 0.7860 (tm-30) REVERT: A 302 GLU cc_start: 0.8123 (tm-30) cc_final: 0.7753 (tm-30) REVERT: A 303 GLN cc_start: 0.7618 (OUTLIER) cc_final: 0.7262 (mp-120) REVERT: A 377 MET cc_start: 0.8531 (OUTLIER) cc_final: 0.7595 (mpt) REVERT: A 381 ASP cc_start: 0.7577 (m-30) cc_final: 0.7141 (m-30) REVERT: A 383 GLU cc_start: 0.8438 (mt-10) cc_final: 0.8203 (mp0) REVERT: A 402 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8648 (mm) REVERT: B 242 GLU cc_start: 0.8340 (mt-10) cc_final: 0.8096 (mt-10) REVERT: B 244 ARG cc_start: 0.7968 (mmm160) cc_final: 0.7660 (mtt90) REVERT: B 276 GLU cc_start: 0.8418 (OUTLIER) cc_final: 0.7991 (mp0) REVERT: B 297 GLN cc_start: 0.8259 (tt0) cc_final: 0.7915 (tm-30) REVERT: B 302 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7430 (tm-30) REVERT: B 362 GLU cc_start: 0.8135 (tm-30) cc_final: 0.7726 (tm-30) REVERT: B 383 GLU cc_start: 0.8586 (mt-10) cc_final: 0.8277 (mp0) REVERT: B 395 THR cc_start: 0.4096 (OUTLIER) cc_final: 0.3689 (p) REVERT: B 402 LEU cc_start: 0.9017 (mm) cc_final: 0.8734 (mm) REVERT: C 242 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8108 (mt-10) REVERT: C 297 GLN cc_start: 0.8268 (tt0) cc_final: 0.7978 (tm-30) REVERT: C 302 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7490 (tm-30) REVERT: C 395 THR cc_start: 0.4136 (OUTLIER) cc_final: 0.3871 (p) REVERT: C 402 LEU cc_start: 0.9086 (mm) cc_final: 0.8808 (mm) REVERT: C 413 GLU cc_start: 0.8452 (tm-30) cc_final: 0.8080 (tm-30) REVERT: C 417 ARG cc_start: 0.8417 (OUTLIER) cc_final: 0.7289 (ttm110) REVERT: C 424 ASP cc_start: 0.8613 (m-30) cc_final: 0.8364 (m-30) REVERT: D 242 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7594 (mt-10) REVERT: D 275 LYS cc_start: 0.6955 (tttm) cc_final: 0.6679 (mtmp) REVERT: D 276 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.8045 (mp0) REVERT: D 303 GLN cc_start: 0.7504 (OUTLIER) cc_final: 0.6993 (mp-120) REVERT: D 356 ARG cc_start: 0.7680 (ppp80) cc_final: 0.7198 (ttp-110) REVERT: D 362 GLU cc_start: 0.8089 (tm-30) cc_final: 0.7697 (tm-30) REVERT: D 383 GLU cc_start: 0.8681 (mt-10) cc_final: 0.8410 (mp0) REVERT: D 402 LEU cc_start: 0.9020 (mm) cc_final: 0.8694 (mm) REVERT: D 413 GLU cc_start: 0.8311 (tm-30) cc_final: 0.7836 (pp20) REVERT: E 303 GLN cc_start: 0.7519 (OUTLIER) cc_final: 0.7198 (mp10) REVERT: E 383 GLU cc_start: 0.8775 (mt-10) cc_final: 0.8386 (mp0) REVERT: E 402 LEU cc_start: 0.8943 (mm) cc_final: 0.8617 (mm) REVERT: E 410 LYS cc_start: 0.8849 (ttmm) cc_final: 0.8542 (mmpt) REVERT: F 279 GLU cc_start: 0.8343 (mp0) cc_final: 0.7859 (mp0) REVERT: F 302 GLU cc_start: 0.8067 (tm-30) cc_final: 0.7729 (tm-30) REVERT: F 303 GLN cc_start: 0.7372 (OUTLIER) cc_final: 0.6908 (mp-120) REVERT: F 402 LEU cc_start: 0.8984 (mm) cc_final: 0.8727 (mm) REVERT: F 413 GLU cc_start: 0.8398 (tm-30) cc_final: 0.8103 (tm-30) REVERT: G 242 GLU cc_start: 0.8391 (mt-10) cc_final: 0.8128 (mt-10) REVERT: G 302 GLU cc_start: 0.8040 (tm-30) cc_final: 0.7554 (tp30) REVERT: G 383 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8292 (mp0) REVERT: G 395 THR cc_start: 0.4196 (OUTLIER) cc_final: 0.3932 (p) REVERT: G 402 LEU cc_start: 0.8966 (mm) cc_final: 0.8635 (mm) REVERT: G 413 GLU cc_start: 0.8656 (tt0) cc_final: 0.8126 (tm-30) REVERT: G 417 ARG cc_start: 0.8467 (OUTLIER) cc_final: 0.7877 (ttm170) REVERT: H 242 GLU cc_start: 0.8275 (mt-10) cc_final: 0.7605 (mm-30) REVERT: H 275 LYS cc_start: 0.6662 (OUTLIER) cc_final: 0.6357 (mttp) REVERT: H 279 GLU cc_start: 0.8417 (mp0) cc_final: 0.8024 (mp0) REVERT: H 297 GLN cc_start: 0.8302 (tt0) cc_final: 0.8060 (tm-30) REVERT: H 303 GLN cc_start: 0.7471 (OUTLIER) cc_final: 0.7109 (mp10) REVERT: H 362 GLU cc_start: 0.8069 (tm-30) cc_final: 0.7620 (tm-30) REVERT: H 395 THR cc_start: 0.4253 (OUTLIER) cc_final: 0.3911 (p) REVERT: H 402 LEU cc_start: 0.9000 (mm) cc_final: 0.8672 (mm) REVERT: H 413 GLU cc_start: 0.8502 (tm-30) cc_final: 0.7945 (tm-30) REVERT: I 276 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8042 (mp0) REVERT: I 297 GLN cc_start: 0.8337 (tt0) cc_final: 0.8072 (tm-30) REVERT: I 303 GLN cc_start: 0.7557 (OUTLIER) cc_final: 0.7244 (mp10) REVERT: I 362 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7622 (tm-30) REVERT: I 402 LEU cc_start: 0.9042 (mm) cc_final: 0.8772 (mm) REVERT: J 269 GLN cc_start: 0.8509 (OUTLIER) cc_final: 0.7783 (mm110) REVERT: J 275 LYS cc_start: 0.6816 (OUTLIER) cc_final: 0.6596 (mtmm) REVERT: J 280 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8217 (mt-10) REVERT: J 302 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7840 (tm-30) REVERT: J 303 GLN cc_start: 0.7585 (OUTLIER) cc_final: 0.6975 (mp-120) REVERT: J 356 ARG cc_start: 0.7753 (ppp80) cc_final: 0.7522 (ppp80) REVERT: J 362 GLU cc_start: 0.8043 (tm-30) cc_final: 0.7639 (tm-30) REVERT: J 383 GLU cc_start: 0.8731 (mt-10) cc_final: 0.8503 (mp0) REVERT: J 395 THR cc_start: 0.4427 (OUTLIER) cc_final: 0.4104 (p) REVERT: J 402 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8685 (mm) REVERT: J 413 GLU cc_start: 0.8750 (tt0) cc_final: 0.8333 (tm-30) REVERT: K 242 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7561 (mt-10) REVERT: K 275 LYS cc_start: 0.6443 (tttm) cc_final: 0.6180 (mtmm) REVERT: K 297 GLN cc_start: 0.8337 (tt0) cc_final: 0.8097 (tm-30) REVERT: K 302 GLU cc_start: 0.8162 (tm-30) cc_final: 0.7736 (tm-30) REVERT: K 303 GLN cc_start: 0.7583 (OUTLIER) cc_final: 0.7113 (mp-120) REVERT: K 383 GLU cc_start: 0.8666 (mt-10) cc_final: 0.8261 (mp0) REVERT: K 395 THR cc_start: 0.4428 (OUTLIER) cc_final: 0.4180 (p) REVERT: L 242 GLU cc_start: 0.8425 (mt-10) cc_final: 0.8136 (mt-10) REVERT: L 277 GLN cc_start: 0.8576 (tt0) cc_final: 0.8294 (tt0) REVERT: L 297 GLN cc_start: 0.8347 (tt0) cc_final: 0.8082 (tm-30) REVERT: L 303 GLN cc_start: 0.7503 (OUTLIER) cc_final: 0.7169 (mp10) REVERT: L 362 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7875 (tm-30) REVERT: L 413 GLU cc_start: 0.8395 (tm-30) cc_final: 0.7947 (tm-30) REVERT: M 242 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7637 (mt-10) REVERT: M 290 LYS cc_start: 0.8720 (tptp) cc_final: 0.8512 (tptp) REVERT: M 303 GLN cc_start: 0.7684 (OUTLIER) cc_final: 0.7311 (mp10) REVERT: M 395 THR cc_start: 0.4414 (OUTLIER) cc_final: 0.4073 (p) REVERT: M 402 LEU cc_start: 0.8949 (mm) cc_final: 0.8680 (mm) REVERT: N 297 GLN cc_start: 0.8285 (tt0) cc_final: 0.8075 (tm-30) REVERT: N 303 GLN cc_start: 0.7508 (OUTLIER) cc_final: 0.7162 (mp10) REVERT: N 395 THR cc_start: 0.4238 (OUTLIER) cc_final: 0.3965 (p) REVERT: N 402 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8751 (mm) REVERT: O 242 GLU cc_start: 0.8210 (mt-10) cc_final: 0.7568 (mm-30) REVERT: O 297 GLN cc_start: 0.8293 (tt0) cc_final: 0.8038 (tm-30) REVERT: O 303 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7231 (mp10) REVERT: O 395 THR cc_start: 0.4422 (OUTLIER) cc_final: 0.4092 (p) REVERT: O 402 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8633 (mm) REVERT: P 242 GLU cc_start: 0.8395 (mt-10) cc_final: 0.8098 (mt-10) REVERT: P 297 GLN cc_start: 0.8307 (tt0) cc_final: 0.7965 (tm-30) REVERT: P 302 GLU cc_start: 0.8112 (tm-30) cc_final: 0.7773 (tm-30) REVERT: P 303 GLN cc_start: 0.7577 (OUTLIER) cc_final: 0.7230 (mp10) REVERT: P 377 MET cc_start: 0.8728 (mpt) cc_final: 0.8158 (mpt) REVERT: P 383 GLU cc_start: 0.8679 (mt-10) cc_final: 0.8149 (mp0) REVERT: P 395 THR cc_start: 0.4230 (OUTLIER) cc_final: 0.3855 (p) REVERT: P 402 LEU cc_start: 0.9015 (mm) cc_final: 0.8690 (mm) REVERT: Q 297 GLN cc_start: 0.8406 (tt0) cc_final: 0.8179 (tm-30) REVERT: Q 303 GLN cc_start: 0.7594 (OUTLIER) cc_final: 0.7262 (mp10) REVERT: Q 356 ARG cc_start: 0.7711 (ppp80) cc_final: 0.7450 (ptp-170) REVERT: Q 395 THR cc_start: 0.4472 (OUTLIER) cc_final: 0.4163 (p) REVERT: Q 402 LEU cc_start: 0.9011 (mm) cc_final: 0.8711 (mm) REVERT: R 242 GLU cc_start: 0.8194 (mt-10) cc_final: 0.7505 (mm-30) REVERT: R 297 GLN cc_start: 0.8277 (tt0) cc_final: 0.7949 (tm-30) REVERT: R 303 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7242 (mp-120) REVERT: R 402 LEU cc_start: 0.8980 (mm) cc_final: 0.8658 (mm) REVERT: R 413 GLU cc_start: 0.8291 (tm-30) cc_final: 0.7911 (tm-30) REVERT: R 417 ARG cc_start: 0.8395 (ttm110) cc_final: 0.8128 (ttp-170) REVERT: S 242 GLU cc_start: 0.8334 (mt-10) cc_final: 0.8079 (mt-10) REVERT: S 297 GLN cc_start: 0.8057 (tm-30) cc_final: 0.7832 (tm-30) REVERT: S 302 GLU cc_start: 0.8032 (tm-30) cc_final: 0.7666 (tm-30) REVERT: S 376 LYS cc_start: 0.8377 (ttmm) cc_final: 0.8157 (ttpp) REVERT: S 402 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8810 (mm) REVERT: T 279 GLU cc_start: 0.8472 (pm20) cc_final: 0.8039 (pm20) REVERT: T 297 GLN cc_start: 0.8316 (tt0) cc_final: 0.8086 (tm-30) REVERT: T 303 GLN cc_start: 0.7527 (OUTLIER) cc_final: 0.7225 (mp10) REVERT: T 383 GLU cc_start: 0.8672 (mt-10) cc_final: 0.8328 (mp0) REVERT: T 395 THR cc_start: 0.4444 (OUTLIER) cc_final: 0.4100 (p) REVERT: T 402 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8679 (mm) REVERT: V 242 GLU cc_start: 0.8154 (mt-10) cc_final: 0.7855 (mt-10) REVERT: V 275 LYS cc_start: 0.6784 (tmtt) cc_final: 0.6579 (tmtt) REVERT: V 297 GLN cc_start: 0.8361 (tt0) cc_final: 0.8141 (tm-30) REVERT: V 303 GLN cc_start: 0.7558 (OUTLIER) cc_final: 0.7209 (mp10) REVERT: V 395 THR cc_start: 0.4117 (OUTLIER) cc_final: 0.3888 (p) REVERT: W 242 GLU cc_start: 0.8360 (mt-10) cc_final: 0.8085 (mt-10) REVERT: W 303 GLN cc_start: 0.7760 (mt0) cc_final: 0.7054 (mp10) REVERT: W 356 ARG cc_start: 0.7642 (OUTLIER) cc_final: 0.7260 (ttp-110) REVERT: W 377 MET cc_start: 0.8695 (OUTLIER) cc_final: 0.7621 (mpt) REVERT: W 395 THR cc_start: 0.4263 (OUTLIER) cc_final: 0.4056 (p) REVERT: W 402 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8756 (mm) REVERT: W 413 GLU cc_start: 0.8304 (tm-30) cc_final: 0.8062 (tm-30) REVERT: X 242 GLU cc_start: 0.8433 (mt-10) cc_final: 0.8182 (mt-10) REVERT: X 269 GLN cc_start: 0.8013 (OUTLIER) cc_final: 0.7768 (mm-40) REVERT: X 275 LYS cc_start: 0.6975 (tttm) cc_final: 0.6540 (mtmm) REVERT: X 302 GLU cc_start: 0.7846 (tm-30) cc_final: 0.7602 (tm-30) REVERT: X 356 ARG cc_start: 0.7639 (ppp80) cc_final: 0.7402 (ppp80) REVERT: X 395 THR cc_start: 0.4432 (OUTLIER) cc_final: 0.4015 (p) REVERT: X 402 LEU cc_start: 0.8992 (mm) cc_final: 0.8656 (mm) REVERT: X 413 GLU cc_start: 0.8333 (tm-30) cc_final: 0.8122 (tm-30) REVERT: Y 242 GLU cc_start: 0.8329 (mt-10) cc_final: 0.8093 (mt-10) REVERT: Y 269 GLN cc_start: 0.8359 (mm-40) cc_final: 0.7950 (mm-40) REVERT: Y 276 GLU cc_start: 0.8316 (mp0) cc_final: 0.7943 (mp0) REVERT: Y 279 GLU cc_start: 0.8522 (mp0) cc_final: 0.8043 (mp0) REVERT: Y 297 GLN cc_start: 0.8316 (tt0) cc_final: 0.7978 (tm-30) REVERT: Y 302 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7658 (tm-30) REVERT: Y 303 GLN cc_start: 0.7470 (OUTLIER) cc_final: 0.7145 (mp10) REVERT: Y 395 THR cc_start: 0.4319 (OUTLIER) cc_final: 0.4031 (p) REVERT: Y 402 LEU cc_start: 0.9018 (mm) cc_final: 0.8684 (mm) REVERT: Z 242 GLU cc_start: 0.8356 (mt-10) cc_final: 0.8076 (mt-10) REVERT: Z 297 GLN cc_start: 0.8239 (tt0) cc_final: 0.8037 (tm-30) REVERT: Z 303 GLN cc_start: 0.7459 (OUTLIER) cc_final: 0.7065 (mp10) REVERT: Z 362 GLU cc_start: 0.8088 (tm-30) cc_final: 0.7537 (tm-30) REVERT: Z 395 THR cc_start: 0.4201 (OUTLIER) cc_final: 0.3875 (p) REVERT: Z 402 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8634 (mm) REVERT: AA 279 GLU cc_start: 0.8368 (pm20) cc_final: 0.7966 (mp0) REVERT: AA 297 GLN cc_start: 0.8362 (tt0) cc_final: 0.8071 (tm-30) REVERT: AA 303 GLN cc_start: 0.7591 (OUTLIER) cc_final: 0.7259 (mp10) REVERT: AA 395 THR cc_start: 0.4428 (OUTLIER) cc_final: 0.4147 (p) REVERT: AA 413 GLU cc_start: 0.8368 (tm-30) cc_final: 0.8153 (tm-30) REVERT: BA 275 LYS cc_start: 0.6571 (tttm) cc_final: 0.6160 (mtmm) REVERT: BA 297 GLN cc_start: 0.8411 (tt0) cc_final: 0.8165 (tm-30) REVERT: BA 303 GLN cc_start: 0.7631 (OUTLIER) cc_final: 0.7118 (mp-120) REVERT: BA 395 THR cc_start: 0.4288 (OUTLIER) cc_final: 0.3949 (p) REVERT: BA 402 LEU cc_start: 0.8951 (mm) cc_final: 0.8697 (mm) REVERT: BA 424 ASP cc_start: 0.8715 (m-30) cc_final: 0.8486 (m-30) REVERT: CA 242 GLU cc_start: 0.8347 (mt-10) cc_final: 0.8019 (mt-10) REVERT: CA 275 LYS cc_start: 0.6740 (tttm) cc_final: 0.6477 (mttp) REVERT: CA 297 GLN cc_start: 0.8309 (tt0) cc_final: 0.8080 (tm-30) REVERT: CA 303 GLN cc_start: 0.7910 (mt0) cc_final: 0.7354 (mp10) REVERT: CA 402 LEU cc_start: 0.8981 (mm) cc_final: 0.8725 (mm) REVERT: CA 413 GLU cc_start: 0.8367 (tm-30) cc_final: 0.7999 (tm-30) REVERT: CA 424 ASP cc_start: 0.8941 (OUTLIER) cc_final: 0.8712 (t0) REVERT: DA 275 LYS cc_start: 0.6611 (tttm) cc_final: 0.6270 (mtmm) REVERT: DA 297 GLN cc_start: 0.8302 (tt0) cc_final: 0.8039 (tm-30) REVERT: DA 302 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7933 (tm-30) REVERT: DA 303 GLN cc_start: 0.7483 (OUTLIER) cc_final: 0.7083 (mp10) REVERT: DA 395 THR cc_start: 0.4247 (OUTLIER) cc_final: 0.3902 (p) REVERT: DA 402 LEU cc_start: 0.9000 (mm) cc_final: 0.8704 (mm) REVERT: EA 242 GLU cc_start: 0.8310 (mt-10) cc_final: 0.8059 (mt-10) REVERT: EA 302 GLU cc_start: 0.8161 (tm-30) cc_final: 0.7798 (tm-30) REVERT: EA 303 GLN cc_start: 0.7516 (OUTLIER) cc_final: 0.7178 (mp10) REVERT: EA 356 ARG cc_start: 0.7586 (ppp80) cc_final: 0.7310 (ppp80) REVERT: EA 395 THR cc_start: 0.4515 (OUTLIER) cc_final: 0.4176 (p) REVERT: EA 402 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8765 (mm) REVERT: EA 413 GLU cc_start: 0.8265 (tm-30) cc_final: 0.7984 (tm-30) REVERT: EA 424 ASP cc_start: 0.9020 (OUTLIER) cc_final: 0.8819 (t0) REVERT: FA 242 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8109 (mt-10) REVERT: FA 297 GLN cc_start: 0.8341 (tt0) cc_final: 0.8085 (tm-30) REVERT: FA 302 GLU cc_start: 0.8261 (tm-30) cc_final: 0.7893 (tm-30) REVERT: FA 303 GLN cc_start: 0.7436 (OUTLIER) cc_final: 0.6890 (mp-120) REVERT: FA 395 THR cc_start: 0.4161 (OUTLIER) cc_final: 0.3694 (p) REVERT: FA 402 LEU cc_start: 0.9019 (mm) cc_final: 0.8679 (mm) REVERT: GA 276 GLU cc_start: 0.8328 (mp0) cc_final: 0.7645 (mp0) REVERT: GA 277 GLN cc_start: 0.8587 (tt0) cc_final: 0.8307 (tt0) REVERT: GA 302 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7735 (tm-30) REVERT: GA 303 GLN cc_start: 0.7513 (OUTLIER) cc_final: 0.7066 (mp-120) REVERT: GA 362 GLU cc_start: 0.8175 (tm-30) cc_final: 0.7797 (tm-30) REVERT: GA 376 LYS cc_start: 0.8316 (OUTLIER) cc_final: 0.7648 (ttmm) REVERT: GA 395 THR cc_start: 0.4039 (OUTLIER) cc_final: 0.3803 (p) REVERT: GA 402 LEU cc_start: 0.8967 (mm) cc_final: 0.8641 (mm) REVERT: GA 413 GLU cc_start: 0.8348 (tm-30) cc_final: 0.7993 (tm-30) REVERT: GA 417 ARG cc_start: 0.8447 (OUTLIER) cc_final: 0.8070 (ttm110) REVERT: GA 435 SER cc_start: 0.8565 (OUTLIER) cc_final: 0.8339 (m) REVERT: HA 242 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7839 (mt-10) REVERT: HA 276 GLU cc_start: 0.8201 (mp0) cc_final: 0.7935 (mp0) REVERT: HA 297 GLN cc_start: 0.8372 (tt0) cc_final: 0.8079 (tm-30) REVERT: HA 303 GLN cc_start: 0.7508 (OUTLIER) cc_final: 0.7197 (mp10) REVERT: HA 383 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8448 (mp0) REVERT: HA 395 THR cc_start: 0.4330 (OUTLIER) cc_final: 0.3950 (p) REVERT: HA 402 LEU cc_start: 0.9048 (mm) cc_final: 0.8690 (mm) outliers start: 281 outliers final: 141 residues processed: 1272 average time/residue: 1.0733 time to fit residues: 1566.7330 Evaluate side-chains 1215 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 216 poor density : 999 time to evaluate : 1.382 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 377 MET Chi-restraints excluded: chain A residue 393 TYR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 276 GLU Chi-restraints excluded: chain B residue 295 SER Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 417 ARG Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 303 GLN Chi-restraints excluded: chain D residue 393 TYR Chi-restraints excluded: chain D residue 410 LYS Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 295 SER Chi-restraints excluded: chain E residue 303 GLN Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 393 TYR Chi-restraints excluded: chain F residue 267 THR Chi-restraints excluded: chain F residue 303 GLN Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 393 TYR Chi-restraints excluded: chain G residue 395 THR Chi-restraints excluded: chain G residue 417 ARG Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 275 LYS Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain H residue 395 THR Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 303 GLN Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 393 TYR Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 275 LYS Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 372 ILE Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 395 THR Chi-restraints excluded: chain J residue 402 LEU Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 289 SER Chi-restraints excluded: chain K residue 295 SER Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain K residue 395 THR Chi-restraints excluded: chain K residue 402 LEU Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 303 GLN Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 393 TYR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 295 SER Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 372 ILE Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 LYS Chi-restraints excluded: chain M residue 393 TYR Chi-restraints excluded: chain M residue 395 THR Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain N residue 393 TYR Chi-restraints excluded: chain N residue 395 THR Chi-restraints excluded: chain N residue 402 LEU Chi-restraints excluded: chain O residue 249 ILE Chi-restraints excluded: chain O residue 256 ILE Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 303 GLN Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 TYR Chi-restraints excluded: chain O residue 395 THR Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain P residue 303 GLN Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain P residue 395 THR Chi-restraints excluded: chain Q residue 256 ILE Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 393 TYR Chi-restraints excluded: chain Q residue 395 THR Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 303 GLN Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 376 LYS Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 375 THR Chi-restraints excluded: chain S residue 393 TYR Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 402 LEU Chi-restraints excluded: chain T residue 256 ILE Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain T residue 395 THR Chi-restraints excluded: chain T residue 402 LEU Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 376 LYS Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 395 THR Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 256 ILE Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 356 ARG Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain W residue 377 MET Chi-restraints excluded: chain W residue 393 TYR Chi-restraints excluded: chain W residue 395 THR Chi-restraints excluded: chain W residue 402 LEU Chi-restraints excluded: chain X residue 249 ILE Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 393 TYR Chi-restraints excluded: chain X residue 395 THR Chi-restraints excluded: chain Y residue 256 ILE Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 395 THR Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain Z residue 395 THR Chi-restraints excluded: chain Z residue 402 LEU Chi-restraints excluded: chain AA residue 242 GLU Chi-restraints excluded: chain AA residue 256 ILE Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 295 SER Chi-restraints excluded: chain AA residue 303 GLN Chi-restraints excluded: chain AA residue 372 ILE Chi-restraints excluded: chain AA residue 375 THR Chi-restraints excluded: chain AA residue 395 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 229 ASP Chi-restraints excluded: chain BA residue 256 ILE Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 267 THR Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 395 THR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 289 SER Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain CA residue 393 TYR Chi-restraints excluded: chain CA residue 410 LYS Chi-restraints excluded: chain CA residue 424 ASP Chi-restraints excluded: chain DA residue 256 ILE Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 267 THR Chi-restraints excluded: chain DA residue 303 GLN Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain DA residue 395 THR Chi-restraints excluded: chain EA residue 249 ILE Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 303 GLN Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 393 TYR Chi-restraints excluded: chain EA residue 395 THR Chi-restraints excluded: chain EA residue 402 LEU Chi-restraints excluded: chain EA residue 424 ASP Chi-restraints excluded: chain FA residue 249 ILE Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 303 GLN Chi-restraints excluded: chain FA residue 372 ILE Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain FA residue 395 THR Chi-restraints excluded: chain GA residue 249 ILE Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 267 THR Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 372 ILE Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 376 LYS Chi-restraints excluded: chain GA residue 393 TYR Chi-restraints excluded: chain GA residue 395 THR Chi-restraints excluded: chain GA residue 417 ARG Chi-restraints excluded: chain GA residue 435 SER Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 295 SER Chi-restraints excluded: chain HA residue 303 GLN Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 393 TYR Chi-restraints excluded: chain HA residue 395 THR Chi-restraints excluded: chain HA residue 418 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 424 optimal weight: 1.9990 chunk 332 optimal weight: 0.0020 chunk 122 optimal weight: 0.0670 chunk 177 optimal weight: 4.9990 chunk 20 optimal weight: 0.4980 chunk 255 optimal weight: 0.8980 chunk 120 optimal weight: 1.9990 chunk 66 optimal weight: 0.8980 chunk 77 optimal weight: 4.9990 chunk 456 optimal weight: 2.9990 chunk 509 optimal weight: 1.9990 overall best weight: 0.4726 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 359 GLN ** F 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 269 GLN Q 277 GLN S 277 GLN S 299 ASN V 277 GLN W 299 ASN Z 359 GLN ** BA 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3698 r_free = 0.3698 target = 0.091586 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.073536 restraints weight = 92374.487| |-----------------------------------------------------------------------------| r_work (start): 0.3395 rms_B_bonded: 3.35 r_work: 0.3289 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3289 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8014 moved from start: 1.1929 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 42108 Z= 0.138 Angle : 0.736 9.245 56925 Z= 0.379 Chirality : 0.042 0.148 6567 Planarity : 0.004 0.043 7689 Dihedral : 4.349 17.675 5841 Min Nonbonded Distance : 2.545 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 5.46 % Allowed : 32.07 % Favored : 62.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.15 (0.11), residues: 5313 helix: 3.77 (0.12), residues: 1419 sheet: 1.54 (0.10), residues: 2508 loop : -1.56 (0.16), residues: 1386 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG M 417 TYR 0.012 0.001 TYR K 393 PHE 0.009 0.001 PHE S 237 HIS 0.002 0.000 HIS Z 281 Details of bonding type rmsd covalent geometry : bond 0.00318 (42108) covalent geometry : angle 0.73562 (56925) hydrogen bonds : bond 0.04900 ( 2277) hydrogen bonds : angle 4.43889 ( 6534) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1311 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 247 poor density : 1064 time to evaluate : 1.331 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 242 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7666 (mt-10) REVERT: A 275 LYS cc_start: 0.6746 (OUTLIER) cc_final: 0.5996 (mttp) REVERT: A 297 GLN cc_start: 0.8198 (tt0) cc_final: 0.7863 (tm-30) REVERT: A 302 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7725 (tm-30) REVERT: A 303 GLN cc_start: 0.7545 (OUTLIER) cc_final: 0.7228 (mp10) REVERT: A 362 GLU cc_start: 0.7899 (tm-30) cc_final: 0.7664 (tm-30) REVERT: A 377 MET cc_start: 0.8560 (OUTLIER) cc_final: 0.7788 (mpt) REVERT: A 381 ASP cc_start: 0.7578 (m-30) cc_final: 0.7160 (m-30) REVERT: A 383 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8244 (mp0) REVERT: A 402 LEU cc_start: 0.8997 (mm) cc_final: 0.8668 (mm) REVERT: B 242 GLU cc_start: 0.8336 (mt-10) cc_final: 0.8086 (mt-10) REVERT: B 244 ARG cc_start: 0.7933 (mmm160) cc_final: 0.7652 (mtt90) REVERT: B 276 GLU cc_start: 0.8363 (mp0) cc_final: 0.7967 (mp0) REVERT: B 297 GLN cc_start: 0.8240 (tt0) cc_final: 0.7942 (tm-30) REVERT: B 356 ARG cc_start: 0.7393 (ppp80) cc_final: 0.7186 (ttp-110) REVERT: B 362 GLU cc_start: 0.8107 (tm-30) cc_final: 0.7693 (tm-30) REVERT: B 383 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8251 (mp0) REVERT: B 395 THR cc_start: 0.3981 (OUTLIER) cc_final: 0.3607 (p) REVERT: B 402 LEU cc_start: 0.8993 (mm) cc_final: 0.8708 (mm) REVERT: C 242 GLU cc_start: 0.8338 (mt-10) cc_final: 0.8093 (mt-10) REVERT: C 297 GLN cc_start: 0.8236 (tt0) cc_final: 0.7864 (tm-30) REVERT: C 302 GLU cc_start: 0.7955 (tm-30) cc_final: 0.7567 (tm-30) REVERT: C 395 THR cc_start: 0.4116 (OUTLIER) cc_final: 0.3859 (p) REVERT: C 402 LEU cc_start: 0.9062 (mm) cc_final: 0.8800 (mm) REVERT: C 413 GLU cc_start: 0.8470 (tm-30) cc_final: 0.8072 (tm-30) REVERT: C 417 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.7229 (ttm110) REVERT: D 242 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7578 (mt-10) REVERT: D 275 LYS cc_start: 0.6936 (tttm) cc_final: 0.6664 (mtmp) REVERT: D 276 GLU cc_start: 0.8284 (mp0) cc_final: 0.8024 (mp0) REVERT: D 303 GLN cc_start: 0.7428 (OUTLIER) cc_final: 0.6948 (mp-120) REVERT: D 356 ARG cc_start: 0.7661 (ppp80) cc_final: 0.7189 (ttp-110) REVERT: D 362 GLU cc_start: 0.8070 (tm-30) cc_final: 0.7638 (tm-30) REVERT: D 383 GLU cc_start: 0.8648 (mt-10) cc_final: 0.8404 (mp0) REVERT: D 402 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8643 (mm) REVERT: D 413 GLU cc_start: 0.8325 (tm-30) cc_final: 0.8103 (tm-30) REVERT: E 303 GLN cc_start: 0.7427 (OUTLIER) cc_final: 0.7170 (mp10) REVERT: E 383 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8372 (mp0) REVERT: E 402 LEU cc_start: 0.8944 (mm) cc_final: 0.8593 (mm) REVERT: E 410 LYS cc_start: 0.8817 (ttmm) cc_final: 0.8554 (mmpt) REVERT: E 413 GLU cc_start: 0.8248 (tm-30) cc_final: 0.7950 (tm-30) REVERT: F 229 ASP cc_start: 0.8269 (t70) cc_final: 0.7747 (t0) REVERT: F 242 GLU cc_start: 0.8138 (mt-10) cc_final: 0.7902 (pt0) REVERT: F 279 GLU cc_start: 0.8297 (mp0) cc_final: 0.7829 (mp0) REVERT: F 302 GLU cc_start: 0.8091 (tm-30) cc_final: 0.7737 (tm-30) REVERT: F 303 GLN cc_start: 0.7328 (OUTLIER) cc_final: 0.7071 (mp10) REVERT: F 402 LEU cc_start: 0.8946 (mm) cc_final: 0.8601 (mm) REVERT: F 413 GLU cc_start: 0.8406 (tm-30) cc_final: 0.8106 (tm-30) REVERT: G 242 GLU cc_start: 0.8381 (mt-10) cc_final: 0.8117 (mt-10) REVERT: G 302 GLU cc_start: 0.8090 (tm-30) cc_final: 0.7648 (tp30) REVERT: G 383 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8287 (mp0) REVERT: G 395 THR cc_start: 0.4269 (OUTLIER) cc_final: 0.4032 (p) REVERT: G 402 LEU cc_start: 0.8953 (mm) cc_final: 0.8632 (mm) REVERT: G 413 GLU cc_start: 0.8632 (tt0) cc_final: 0.8157 (tm-30) REVERT: G 417 ARG cc_start: 0.8445 (OUTLIER) cc_final: 0.7852 (ttm170) REVERT: H 242 GLU cc_start: 0.8232 (mt-10) cc_final: 0.7601 (mm-30) REVERT: H 275 LYS cc_start: 0.6622 (OUTLIER) cc_final: 0.6344 (mttp) REVERT: H 279 GLU cc_start: 0.8399 (mp0) cc_final: 0.7970 (mp0) REVERT: H 280 GLU cc_start: 0.8313 (mt-10) cc_final: 0.8105 (mt-10) REVERT: H 297 GLN cc_start: 0.8276 (tt0) cc_final: 0.8060 (tm-30) REVERT: H 303 GLN cc_start: 0.7363 (OUTLIER) cc_final: 0.7060 (mp10) REVERT: H 356 ARG cc_start: 0.7666 (ppp80) cc_final: 0.7384 (ptp-170) REVERT: H 362 GLU cc_start: 0.8041 (tm-30) cc_final: 0.7596 (tm-30) REVERT: H 395 THR cc_start: 0.4052 (OUTLIER) cc_final: 0.3749 (p) REVERT: H 402 LEU cc_start: 0.8972 (mm) cc_final: 0.8648 (mm) REVERT: H 413 GLU cc_start: 0.8515 (tm-30) cc_final: 0.7989 (tm-30) REVERT: I 276 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8108 (mp0) REVERT: I 297 GLN cc_start: 0.8315 (tt0) cc_final: 0.8087 (tm-30) REVERT: I 303 GLN cc_start: 0.7422 (OUTLIER) cc_final: 0.7135 (mp10) REVERT: I 362 GLU cc_start: 0.7902 (tm-30) cc_final: 0.7644 (tm-30) REVERT: I 402 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8709 (mm) REVERT: J 244 ARG cc_start: 0.8377 (tpp80) cc_final: 0.8104 (mtt90) REVERT: J 269 GLN cc_start: 0.8504 (OUTLIER) cc_final: 0.7853 (mm110) REVERT: J 275 LYS cc_start: 0.6827 (OUTLIER) cc_final: 0.6549 (mtmm) REVERT: J 302 GLU cc_start: 0.8100 (tm-30) cc_final: 0.7838 (tm-30) REVERT: J 303 GLN cc_start: 0.7471 (OUTLIER) cc_final: 0.6923 (mp-120) REVERT: J 356 ARG cc_start: 0.7841 (ppp80) cc_final: 0.7398 (ptp-170) REVERT: J 362 GLU cc_start: 0.8024 (tm-30) cc_final: 0.7635 (tm-30) REVERT: J 383 GLU cc_start: 0.8692 (mt-10) cc_final: 0.8481 (mp0) REVERT: J 395 THR cc_start: 0.4394 (OUTLIER) cc_final: 0.4114 (p) REVERT: J 402 LEU cc_start: 0.9065 (mm) cc_final: 0.8760 (mm) REVERT: J 413 GLU cc_start: 0.8730 (tt0) cc_final: 0.8315 (tm-30) REVERT: K 242 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7529 (mt-10) REVERT: K 280 GLU cc_start: 0.8441 (mt-10) cc_final: 0.8093 (mt-10) REVERT: K 297 GLN cc_start: 0.8313 (tt0) cc_final: 0.8065 (tm-30) REVERT: K 302 GLU cc_start: 0.8190 (tm-30) cc_final: 0.7752 (tm-30) REVERT: K 303 GLN cc_start: 0.7518 (OUTLIER) cc_final: 0.7102 (mp-120) REVERT: K 383 GLU cc_start: 0.8627 (mt-10) cc_final: 0.8246 (mp0) REVERT: K 395 THR cc_start: 0.4327 (OUTLIER) cc_final: 0.4072 (p) REVERT: L 242 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8133 (mt-10) REVERT: L 277 GLN cc_start: 0.8559 (tt0) cc_final: 0.8270 (tt0) REVERT: L 297 GLN cc_start: 0.8309 (tt0) cc_final: 0.8084 (tm-30) REVERT: L 303 GLN cc_start: 0.7451 (OUTLIER) cc_final: 0.7142 (mp10) REVERT: L 413 GLU cc_start: 0.8426 (tm-30) cc_final: 0.7968 (tm-30) REVERT: M 242 GLU cc_start: 0.8095 (mt-10) cc_final: 0.7705 (mt-10) REVERT: M 276 GLU cc_start: 0.8186 (mp0) cc_final: 0.7853 (mp0) REVERT: M 290 LYS cc_start: 0.8715 (tptp) cc_final: 0.8497 (tptp) REVERT: M 303 GLN cc_start: 0.7543 (OUTLIER) cc_final: 0.7232 (mp10) REVERT: M 395 THR cc_start: 0.4415 (OUTLIER) cc_final: 0.4102 (p) REVERT: M 402 LEU cc_start: 0.8979 (mm) cc_final: 0.8690 (mm) REVERT: M 413 GLU cc_start: 0.8297 (tm-30) cc_final: 0.8056 (tm-30) REVERT: M 414 ASP cc_start: 0.8060 (m-30) cc_final: 0.7821 (m-30) REVERT: N 244 ARG cc_start: 0.8374 (tpp80) cc_final: 0.8098 (mtt90) REVERT: N 303 GLN cc_start: 0.7477 (OUTLIER) cc_final: 0.7184 (mp10) REVERT: N 395 THR cc_start: 0.4120 (OUTLIER) cc_final: 0.3866 (p) REVERT: N 402 LEU cc_start: 0.9052 (OUTLIER) cc_final: 0.8727 (mm) REVERT: O 242 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7544 (mm-30) REVERT: O 297 GLN cc_start: 0.8269 (tt0) cc_final: 0.7846 (tm-30) REVERT: O 303 GLN cc_start: 0.7489 (OUTLIER) cc_final: 0.7220 (mp10) REVERT: O 395 THR cc_start: 0.4303 (OUTLIER) cc_final: 0.3919 (p) REVERT: O 402 LEU cc_start: 0.8977 (mm) cc_final: 0.8636 (mm) REVERT: P 242 GLU cc_start: 0.8329 (mt-10) cc_final: 0.8074 (mt-10) REVERT: P 269 GLN cc_start: 0.8494 (OUTLIER) cc_final: 0.8214 (mm-40) REVERT: P 297 GLN cc_start: 0.8274 (tt0) cc_final: 0.8012 (tm-30) REVERT: P 302 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7826 (tm-30) REVERT: P 303 GLN cc_start: 0.7524 (OUTLIER) cc_final: 0.7311 (mp10) REVERT: P 383 GLU cc_start: 0.8626 (mt-10) cc_final: 0.8121 (mp0) REVERT: P 395 THR cc_start: 0.4262 (OUTLIER) cc_final: 0.3870 (p) REVERT: P 402 LEU cc_start: 0.8976 (mm) cc_final: 0.8661 (mm) REVERT: Q 303 GLN cc_start: 0.7506 (OUTLIER) cc_final: 0.7199 (mp10) REVERT: Q 356 ARG cc_start: 0.7701 (ppp80) cc_final: 0.7274 (ttp-110) REVERT: Q 395 THR cc_start: 0.4365 (OUTLIER) cc_final: 0.4011 (p) REVERT: Q 402 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8689 (mm) REVERT: R 229 ASP cc_start: 0.8306 (t0) cc_final: 0.7923 (OUTLIER) REVERT: R 242 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7519 (mm-30) REVERT: R 297 GLN cc_start: 0.8276 (tt0) cc_final: 0.7918 (tm-30) REVERT: R 303 GLN cc_start: 0.7572 (OUTLIER) cc_final: 0.7254 (mp-120) REVERT: R 402 LEU cc_start: 0.8964 (mm) cc_final: 0.8656 (mm) REVERT: S 242 GLU cc_start: 0.8332 (mt-10) cc_final: 0.8076 (mt-10) REVERT: S 297 GLN cc_start: 0.8067 (tm-30) cc_final: 0.7827 (tm-30) REVERT: S 402 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8850 (mm) REVERT: T 297 GLN cc_start: 0.8298 (tt0) cc_final: 0.8093 (tm-30) REVERT: T 303 GLN cc_start: 0.7480 (OUTLIER) cc_final: 0.7205 (mp10) REVERT: T 356 ARG cc_start: 0.7546 (ppp80) cc_final: 0.7235 (ttp-110) REVERT: T 376 LYS cc_start: 0.8227 (tttt) cc_final: 0.8024 (ttpt) REVERT: T 383 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8304 (mp0) REVERT: T 395 THR cc_start: 0.4294 (OUTLIER) cc_final: 0.4028 (p) REVERT: T 402 LEU cc_start: 0.8995 (mm) cc_final: 0.8678 (mm) REVERT: T 413 GLU cc_start: 0.8338 (tm-30) cc_final: 0.8094 (tm-30) REVERT: T 424 ASP cc_start: 0.8987 (OUTLIER) cc_final: 0.8709 (t0) REVERT: V 242 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7883 (mt-10) REVERT: V 297 GLN cc_start: 0.8306 (tt0) cc_final: 0.8093 (tm-30) REVERT: V 303 GLN cc_start: 0.7499 (OUTLIER) cc_final: 0.7158 (mp10) REVERT: V 356 ARG cc_start: 0.7764 (ppp80) cc_final: 0.7382 (ptp-170) REVERT: V 377 MET cc_start: 0.8566 (mpt) cc_final: 0.8048 (mpt) REVERT: V 395 THR cc_start: 0.4046 (OUTLIER) cc_final: 0.3788 (p) REVERT: V 413 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7922 (tm-30) REVERT: W 242 GLU cc_start: 0.8350 (mt-10) cc_final: 0.8105 (mt-10) REVERT: W 303 GLN cc_start: 0.7622 (mt0) cc_final: 0.7199 (mp10) REVERT: W 356 ARG cc_start: 0.7553 (ppp80) cc_final: 0.7323 (ttp-110) REVERT: W 402 LEU cc_start: 0.9010 (mm) cc_final: 0.8721 (mm) REVERT: W 413 GLU cc_start: 0.8342 (tm-30) cc_final: 0.8083 (tm-30) REVERT: X 242 GLU cc_start: 0.8410 (mt-10) cc_final: 0.8184 (mt-10) REVERT: X 269 GLN cc_start: 0.7956 (OUTLIER) cc_final: 0.7655 (mm-40) REVERT: X 275 LYS cc_start: 0.6871 (tttm) cc_final: 0.6630 (mtmm) REVERT: X 302 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7629 (tm-30) REVERT: X 356 ARG cc_start: 0.7605 (ppp80) cc_final: 0.7386 (ppp80) REVERT: X 359 GLN cc_start: 0.8105 (tt0) cc_final: 0.7177 (mp-120) REVERT: X 395 THR cc_start: 0.4312 (OUTLIER) cc_final: 0.3930 (p) REVERT: X 402 LEU cc_start: 0.8955 (mm) cc_final: 0.8647 (mm) REVERT: Y 242 GLU cc_start: 0.8334 (mt-10) cc_final: 0.8125 (mt-10) REVERT: Y 276 GLU cc_start: 0.8296 (mp0) cc_final: 0.7908 (mp0) REVERT: Y 279 GLU cc_start: 0.8485 (mp0) cc_final: 0.8063 (mp0) REVERT: Y 297 GLN cc_start: 0.8207 (tt0) cc_final: 0.7999 (tm-30) REVERT: Y 302 GLU cc_start: 0.8031 (tm-30) cc_final: 0.7635 (tm-30) REVERT: Y 303 GLN cc_start: 0.7431 (OUTLIER) cc_final: 0.7109 (mp10) REVERT: Y 356 ARG cc_start: 0.7682 (ppp80) cc_final: 0.7378 (ptp-170) REVERT: Y 395 THR cc_start: 0.4239 (OUTLIER) cc_final: 0.3970 (p) REVERT: Y 402 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8654 (mm) REVERT: Y 417 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.8052 (ttm110) REVERT: Z 242 GLU cc_start: 0.8327 (mt-10) cc_final: 0.8060 (mt-10) REVERT: Z 297 GLN cc_start: 0.8224 (tt0) cc_final: 0.8018 (tm-30) REVERT: Z 303 GLN cc_start: 0.7394 (OUTLIER) cc_final: 0.7029 (mp10) REVERT: Z 362 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7497 (tm-30) REVERT: Z 395 THR cc_start: 0.4119 (OUTLIER) cc_final: 0.3852 (p) REVERT: Z 402 LEU cc_start: 0.8997 (mm) cc_final: 0.8679 (mm) REVERT: Z 413 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8313 (tm-30) REVERT: Z 416 THR cc_start: 0.8944 (m) cc_final: 0.8607 (p) REVERT: AA 279 GLU cc_start: 0.8336 (pm20) cc_final: 0.7944 (mp0) REVERT: AA 297 GLN cc_start: 0.8336 (tt0) cc_final: 0.8073 (tm-30) REVERT: AA 303 GLN cc_start: 0.7433 (OUTLIER) cc_final: 0.7176 (mp10) REVERT: AA 395 THR cc_start: 0.4314 (OUTLIER) cc_final: 0.4019 (p) REVERT: AA 413 GLU cc_start: 0.8372 (tm-30) cc_final: 0.7896 (pp20) REVERT: BA 229 ASP cc_start: 0.8372 (t0) cc_final: 0.8146 (t0) REVERT: BA 275 LYS cc_start: 0.6485 (tttm) cc_final: 0.6101 (mtmm) REVERT: BA 303 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7066 (mp-120) REVERT: BA 362 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7887 (tm-30) REVERT: BA 395 THR cc_start: 0.4168 (OUTLIER) cc_final: 0.3818 (p) REVERT: BA 402 LEU cc_start: 0.8943 (mm) cc_final: 0.8685 (mm) REVERT: BA 424 ASP cc_start: 0.8724 (m-30) cc_final: 0.8497 (m-30) REVERT: CA 242 GLU cc_start: 0.8368 (mt-10) cc_final: 0.8049 (mt-10) REVERT: CA 275 LYS cc_start: 0.6667 (tttm) cc_final: 0.6441 (mtmm) REVERT: CA 303 GLN cc_start: 0.7965 (mt0) cc_final: 0.7357 (mp10) REVERT: CA 362 GLU cc_start: 0.7921 (tm-30) cc_final: 0.7679 (tm-30) REVERT: CA 372 ILE cc_start: 0.8703 (OUTLIER) cc_final: 0.8489 (mp) REVERT: CA 402 LEU cc_start: 0.8871 (mm) cc_final: 0.8561 (mm) REVERT: CA 413 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8003 (tm-30) REVERT: CA 424 ASP cc_start: 0.8967 (OUTLIER) cc_final: 0.8736 (t0) REVERT: DA 275 LYS cc_start: 0.6544 (tttm) cc_final: 0.6262 (mttp) REVERT: DA 297 GLN cc_start: 0.8274 (tt0) cc_final: 0.8064 (tm-30) REVERT: DA 302 GLU cc_start: 0.8273 (tm-30) cc_final: 0.7944 (tm-30) REVERT: DA 303 GLN cc_start: 0.7429 (OUTLIER) cc_final: 0.6947 (mp-120) REVERT: DA 395 THR cc_start: 0.4230 (OUTLIER) cc_final: 0.3874 (p) REVERT: DA 402 LEU cc_start: 0.9003 (mm) cc_final: 0.8690 (mm) REVERT: EA 242 GLU cc_start: 0.8292 (mt-10) cc_final: 0.8041 (mt-10) REVERT: EA 302 GLU cc_start: 0.8242 (tm-30) cc_final: 0.7873 (tm-30) REVERT: EA 303 GLN cc_start: 0.7418 (OUTLIER) cc_final: 0.7163 (mp10) REVERT: EA 395 THR cc_start: 0.4394 (OUTLIER) cc_final: 0.4125 (p) REVERT: EA 402 LEU cc_start: 0.9093 (mm) cc_final: 0.8791 (mm) REVERT: EA 424 ASP cc_start: 0.9046 (OUTLIER) cc_final: 0.8831 (t0) REVERT: FA 242 GLU cc_start: 0.8331 (mt-10) cc_final: 0.8082 (mt-10) REVERT: FA 297 GLN cc_start: 0.8345 (tt0) cc_final: 0.8098 (tm-30) REVERT: FA 302 GLU cc_start: 0.8290 (tm-30) cc_final: 0.7947 (tm-30) REVERT: FA 395 THR cc_start: 0.4145 (OUTLIER) cc_final: 0.3724 (p) REVERT: FA 402 LEU cc_start: 0.9006 (mm) cc_final: 0.8686 (mm) REVERT: GA 276 GLU cc_start: 0.8327 (mp0) cc_final: 0.7898 (mp0) REVERT: GA 277 GLN cc_start: 0.8606 (tt0) cc_final: 0.8333 (tt0) REVERT: GA 302 GLU cc_start: 0.8128 (tm-30) cc_final: 0.7729 (tm-30) REVERT: GA 303 GLN cc_start: 0.7432 (OUTLIER) cc_final: 0.7017 (mp-120) REVERT: GA 362 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7773 (tm-30) REVERT: GA 376 LYS cc_start: 0.8255 (OUTLIER) cc_final: 0.7774 (ttmm) REVERT: GA 395 THR cc_start: 0.3928 (OUTLIER) cc_final: 0.3713 (p) REVERT: GA 402 LEU cc_start: 0.8904 (mm) cc_final: 0.8586 (mm) REVERT: GA 435 SER cc_start: 0.8551 (OUTLIER) cc_final: 0.8300 (m) REVERT: HA 242 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7790 (mt-10) REVERT: HA 276 GLU cc_start: 0.8207 (mp0) cc_final: 0.7929 (mp0) REVERT: HA 297 GLN cc_start: 0.8338 (tt0) cc_final: 0.8073 (tm-30) REVERT: HA 303 GLN cc_start: 0.7435 (OUTLIER) cc_final: 0.7185 (mp10) REVERT: HA 356 ARG cc_start: 0.7604 (ppp80) cc_final: 0.7355 (ptp-170) REVERT: HA 395 THR cc_start: 0.4237 (OUTLIER) cc_final: 0.3947 (p) REVERT: HA 402 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8690 (mm) REVERT: HA 424 ASP cc_start: 0.8953 (OUTLIER) cc_final: 0.8640 (t70) REVERT: HA 425 LYS cc_start: 0.9562 (pptt) cc_final: 0.9339 (pmtt) outliers start: 247 outliers final: 130 residues processed: 1241 average time/residue: 1.0388 time to fit residues: 1480.7556 Evaluate side-chains 1189 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 201 poor density : 988 time to evaluate : 1.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 275 LYS Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 377 MET Chi-restraints excluded: chain A residue 393 TYR Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain C residue 395 THR Chi-restraints excluded: chain C residue 417 ARG Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 303 GLN Chi-restraints excluded: chain D residue 402 LEU Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 303 GLN Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 393 TYR Chi-restraints excluded: chain F residue 303 GLN Chi-restraints excluded: chain G residue 249 ILE Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 393 TYR Chi-restraints excluded: chain G residue 395 THR Chi-restraints excluded: chain G residue 417 ARG Chi-restraints excluded: chain H residue 249 ILE Chi-restraints excluded: chain H residue 256 ILE Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 275 LYS Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain H residue 395 THR Chi-restraints excluded: chain I residue 266 VAL Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 303 GLN Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 393 TYR Chi-restraints excluded: chain I residue 402 LEU Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 275 LYS Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 372 ILE Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 395 THR Chi-restraints excluded: chain K residue 229 ASP Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 376 LYS Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain K residue 395 THR Chi-restraints excluded: chain K residue 402 LEU Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 303 GLN Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 393 TYR Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 372 ILE Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 LYS Chi-restraints excluded: chain M residue 393 TYR Chi-restraints excluded: chain M residue 395 THR Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 393 TYR Chi-restraints excluded: chain N residue 395 THR Chi-restraints excluded: chain N residue 402 LEU Chi-restraints excluded: chain O residue 249 ILE Chi-restraints excluded: chain O residue 256 ILE Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 303 GLN Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 TYR Chi-restraints excluded: chain O residue 395 THR Chi-restraints excluded: chain O residue 420 MET Chi-restraints excluded: chain P residue 269 GLN Chi-restraints excluded: chain P residue 303 GLN Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain P residue 393 TYR Chi-restraints excluded: chain P residue 395 THR Chi-restraints excluded: chain Q residue 256 ILE Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 393 TYR Chi-restraints excluded: chain Q residue 395 THR Chi-restraints excluded: chain Q residue 402 LEU Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 303 GLN Chi-restraints excluded: chain R residue 372 ILE Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 375 THR Chi-restraints excluded: chain S residue 393 TYR Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 402 LEU Chi-restraints excluded: chain T residue 249 ILE Chi-restraints excluded: chain T residue 256 ILE Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain T residue 395 THR Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 395 THR Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain W residue 393 TYR Chi-restraints excluded: chain X residue 249 ILE Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 393 TYR Chi-restraints excluded: chain X residue 395 THR Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 395 THR Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 417 ARG Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain Z residue 395 THR Chi-restraints excluded: chain AA residue 242 GLU Chi-restraints excluded: chain AA residue 256 ILE Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 303 GLN Chi-restraints excluded: chain AA residue 372 ILE Chi-restraints excluded: chain AA residue 375 THR Chi-restraints excluded: chain AA residue 393 TYR Chi-restraints excluded: chain AA residue 395 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 395 THR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 289 SER Chi-restraints excluded: chain CA residue 372 ILE Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain CA residue 393 TYR Chi-restraints excluded: chain CA residue 410 LYS Chi-restraints excluded: chain CA residue 424 ASP Chi-restraints excluded: chain DA residue 256 ILE Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 303 GLN Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain DA residue 395 THR Chi-restraints excluded: chain EA residue 249 ILE Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 303 GLN Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 393 TYR Chi-restraints excluded: chain EA residue 395 THR Chi-restraints excluded: chain EA residue 424 ASP Chi-restraints excluded: chain FA residue 249 ILE Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 295 SER Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain FA residue 393 TYR Chi-restraints excluded: chain FA residue 395 THR Chi-restraints excluded: chain GA residue 249 ILE Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 372 ILE Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 376 LYS Chi-restraints excluded: chain GA residue 393 TYR Chi-restraints excluded: chain GA residue 395 THR Chi-restraints excluded: chain GA residue 435 SER Chi-restraints excluded: chain HA residue 303 GLN Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 393 TYR Chi-restraints excluded: chain HA residue 395 THR Chi-restraints excluded: chain HA residue 402 LEU Chi-restraints excluded: chain HA residue 418 GLU Chi-restraints excluded: chain HA residue 424 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 367 optimal weight: 7.9990 chunk 20 optimal weight: 2.9990 chunk 160 optimal weight: 1.9990 chunk 167 optimal weight: 2.9990 chunk 92 optimal weight: 7.9990 chunk 46 optimal weight: 1.9990 chunk 44 optimal weight: 9.9990 chunk 478 optimal weight: 2.9990 chunk 121 optimal weight: 2.9990 chunk 118 optimal weight: 0.7980 chunk 407 optimal weight: 3.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 359 GLN G 359 GLN L 359 GLN M 277 GLN M 299 ASN M 359 GLN ** N 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 277 GLN ** V 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 359 GLN ** BA 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 269 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.086538 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3289 r_free = 0.3289 target = 0.068544 restraints weight = 94348.809| |-----------------------------------------------------------------------------| r_work (start): 0.3287 rms_B_bonded: 3.36 r_work: 0.3181 rms_B_bonded: 3.36 restraints_weight: 0.5000 r_work (final): 0.3181 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 1.2381 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.074 42108 Z= 0.246 Angle : 0.841 9.464 56925 Z= 0.443 Chirality : 0.046 0.162 6567 Planarity : 0.005 0.058 7689 Dihedral : 4.856 17.285 5841 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.20 % Favored : 97.80 % Rotamer: Outliers : 6.55 % Allowed : 31.32 % Favored : 62.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.73 (0.11), residues: 5313 helix: 3.21 (0.12), residues: 1419 sheet: 1.27 (0.10), residues: 2607 loop : -1.66 (0.17), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG F 417 TYR 0.017 0.002 TYR K 393 PHE 0.010 0.002 PHEHA 422 HIS 0.004 0.001 HIS P 281 Details of bonding type rmsd covalent geometry : bond 0.00600 (42108) covalent geometry : angle 0.84145 (56925) hydrogen bonds : bond 0.07584 ( 2277) hydrogen bonds : angle 4.69095 ( 6534) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1287 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 296 poor density : 991 time to evaluate : 1.491 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 275 LYS cc_start: 0.6737 (OUTLIER) cc_final: 0.6252 (mtmp) REVERT: A 297 GLN cc_start: 0.8355 (tt0) cc_final: 0.7768 (tm-30) REVERT: A 302 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7640 (tm-30) REVERT: A 362 GLU cc_start: 0.8009 (tm-30) cc_final: 0.7696 (tm-30) REVERT: A 383 GLU cc_start: 0.8484 (mt-10) cc_final: 0.8058 (mp0) REVERT: A 402 LEU cc_start: 0.9029 (mm) cc_final: 0.8688 (mm) REVERT: B 242 GLU cc_start: 0.8342 (mt-10) cc_final: 0.8124 (mt-10) REVERT: B 244 ARG cc_start: 0.7892 (mmm160) cc_final: 0.7583 (mtt90) REVERT: B 276 GLU cc_start: 0.8392 (OUTLIER) cc_final: 0.7940 (mp0) REVERT: B 295 SER cc_start: 0.8777 (OUTLIER) cc_final: 0.8494 (t) REVERT: B 297 GLN cc_start: 0.8392 (tt0) cc_final: 0.7990 (tm-30) REVERT: B 302 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7565 (tm-30) REVERT: B 356 ARG cc_start: 0.7461 (ppp80) cc_final: 0.7077 (ttp-110) REVERT: B 362 GLU cc_start: 0.8137 (tm-30) cc_final: 0.7531 (tm-30) REVERT: B 383 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8068 (mp0) REVERT: B 395 THR cc_start: 0.4399 (OUTLIER) cc_final: 0.4038 (p) REVERT: B 402 LEU cc_start: 0.9069 (mm) cc_final: 0.8770 (mm) REVERT: C 242 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8136 (mt-10) REVERT: C 297 GLN cc_start: 0.8331 (tt0) cc_final: 0.7935 (tm-30) REVERT: C 302 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7650 (tm-30) REVERT: C 402 LEU cc_start: 0.9070 (mm) cc_final: 0.8771 (mm) REVERT: C 413 GLU cc_start: 0.8402 (tm-30) cc_final: 0.8098 (tm-30) REVERT: C 417 ARG cc_start: 0.8321 (OUTLIER) cc_final: 0.7235 (ttm110) REVERT: D 242 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7708 (mt-10) REVERT: D 275 LYS cc_start: 0.7049 (tttm) cc_final: 0.6555 (mtmp) REVERT: D 276 GLU cc_start: 0.8305 (OUTLIER) cc_final: 0.7978 (mp0) REVERT: D 303 GLN cc_start: 0.7600 (OUTLIER) cc_final: 0.7056 (mp-120) REVERT: D 356 ARG cc_start: 0.7629 (ppp80) cc_final: 0.7230 (ptp-170) REVERT: D 383 GLU cc_start: 0.8724 (mt-10) cc_final: 0.8273 (mp0) REVERT: D 402 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8666 (mm) REVERT: E 269 GLN cc_start: 0.8413 (OUTLIER) cc_final: 0.7730 (mm110) REVERT: E 303 GLN cc_start: 0.7599 (OUTLIER) cc_final: 0.6943 (mp-120) REVERT: E 383 GLU cc_start: 0.8767 (mt-10) cc_final: 0.8211 (mp0) REVERT: E 402 LEU cc_start: 0.8937 (mm) cc_final: 0.8559 (mm) REVERT: E 410 LYS cc_start: 0.8766 (ttmm) cc_final: 0.8420 (mmpt) REVERT: E 413 GLU cc_start: 0.8155 (tm-30) cc_final: 0.7779 (tm-30) REVERT: F 279 GLU cc_start: 0.8341 (mp0) cc_final: 0.7727 (mp0) REVERT: F 302 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7768 (tm-30) REVERT: F 402 LEU cc_start: 0.8985 (mm) cc_final: 0.8643 (mm) REVERT: F 413 GLU cc_start: 0.8359 (tm-30) cc_final: 0.8038 (tm-30) REVERT: G 302 GLU cc_start: 0.8069 (tm-30) cc_final: 0.7663 (tm-30) REVERT: G 383 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8227 (mp0) REVERT: G 395 THR cc_start: 0.4643 (OUTLIER) cc_final: 0.4276 (p) REVERT: G 402 LEU cc_start: 0.9016 (mm) cc_final: 0.8658 (mm) REVERT: G 413 GLU cc_start: 0.8606 (tt0) cc_final: 0.8226 (tm-30) REVERT: G 417 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.8071 (ttm170) REVERT: H 275 LYS cc_start: 0.6558 (OUTLIER) cc_final: 0.6207 (mtmp) REVERT: H 279 GLU cc_start: 0.8388 (mp0) cc_final: 0.7877 (mp0) REVERT: H 280 GLU cc_start: 0.8454 (mt-10) cc_final: 0.8205 (mt-10) REVERT: H 297 GLN cc_start: 0.8409 (tt0) cc_final: 0.8046 (tm-30) REVERT: H 303 GLN cc_start: 0.7488 (OUTLIER) cc_final: 0.7059 (mp10) REVERT: H 395 THR cc_start: 0.4604 (OUTLIER) cc_final: 0.4314 (p) REVERT: H 402 LEU cc_start: 0.9037 (mm) cc_final: 0.8698 (mm) REVERT: H 413 GLU cc_start: 0.8520 (tm-30) cc_final: 0.7983 (tm-30) REVERT: I 297 GLN cc_start: 0.8352 (tt0) cc_final: 0.7934 (tm-30) REVERT: I 362 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7517 (tm-30) REVERT: I 402 LEU cc_start: 0.9082 (OUTLIER) cc_final: 0.8744 (mm) REVERT: J 269 GLN cc_start: 0.8405 (OUTLIER) cc_final: 0.7662 (mm-40) REVERT: J 275 LYS cc_start: 0.6829 (tttm) cc_final: 0.6469 (mtmm) REVERT: J 302 GLU cc_start: 0.8198 (tm-30) cc_final: 0.7833 (tm-30) REVERT: J 303 GLN cc_start: 0.7610 (OUTLIER) cc_final: 0.7021 (mp-120) REVERT: J 356 ARG cc_start: 0.7672 (ppp80) cc_final: 0.7319 (ptp-170) REVERT: J 362 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7539 (tm-30) REVERT: J 383 GLU cc_start: 0.8761 (mt-10) cc_final: 0.8332 (mp0) REVERT: J 393 TYR cc_start: 0.6576 (OUTLIER) cc_final: 0.5919 (m-10) REVERT: J 402 LEU cc_start: 0.9126 (OUTLIER) cc_final: 0.8747 (mm) REVERT: J 410 LYS cc_start: 0.8637 (OUTLIER) cc_final: 0.8385 (ttmt) REVERT: J 413 GLU cc_start: 0.8671 (tt0) cc_final: 0.8202 (tm-30) REVERT: K 297 GLN cc_start: 0.8382 (tt0) cc_final: 0.7932 (tm-30) REVERT: K 302 GLU cc_start: 0.8185 (tm-30) cc_final: 0.7740 (tm-30) REVERT: K 303 GLN cc_start: 0.7570 (OUTLIER) cc_final: 0.7055 (mp-120) REVERT: K 362 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7742 (tm-30) REVERT: K 383 GLU cc_start: 0.8679 (mt-10) cc_final: 0.8167 (mp0) REVERT: L 295 SER cc_start: 0.8739 (OUTLIER) cc_final: 0.8437 (t) REVERT: L 297 GLN cc_start: 0.8396 (tt0) cc_final: 0.8036 (tm-30) REVERT: L 302 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7765 (tm-30) REVERT: L 362 GLU cc_start: 0.8139 (tm-30) cc_final: 0.7893 (tm-30) REVERT: L 410 LYS cc_start: 0.8656 (ttmm) cc_final: 0.8456 (ttmt) REVERT: L 413 GLU cc_start: 0.8453 (tm-30) cc_final: 0.7958 (tm-30) REVERT: L 424 ASP cc_start: 0.9056 (t0) cc_final: 0.8378 (t0) REVERT: M 242 GLU cc_start: 0.8116 (mt-10) cc_final: 0.7697 (mt-10) REVERT: M 402 LEU cc_start: 0.9017 (mm) cc_final: 0.8723 (mm) REVERT: N 395 THR cc_start: 0.4607 (OUTLIER) cc_final: 0.4221 (p) REVERT: N 402 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8754 (mm) REVERT: N 428 ASP cc_start: 0.8434 (m-30) cc_final: 0.7713 (m-30) REVERT: O 297 GLN cc_start: 0.8351 (tt0) cc_final: 0.7956 (tm-30) REVERT: O 362 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7926 (tm-30) REVERT: O 402 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8688 (mm) REVERT: O 424 ASP cc_start: 0.9091 (OUTLIER) cc_final: 0.8884 (t0) REVERT: P 242 GLU cc_start: 0.8326 (mt-10) cc_final: 0.8079 (mt-10) REVERT: P 269 GLN cc_start: 0.8417 (OUTLIER) cc_final: 0.8113 (mm110) REVERT: P 297 GLN cc_start: 0.8331 (tt0) cc_final: 0.7844 (tm-30) REVERT: P 302 GLU cc_start: 0.8097 (tm-30) cc_final: 0.7484 (tm-30) REVERT: P 362 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7788 (tm-30) REVERT: P 383 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8012 (mp0) REVERT: P 395 THR cc_start: 0.4649 (OUTLIER) cc_final: 0.4403 (p) REVERT: P 402 LEU cc_start: 0.9090 (mm) cc_final: 0.8750 (mm) REVERT: Q 303 GLN cc_start: 0.7448 (OUTLIER) cc_final: 0.7025 (mp10) REVERT: Q 395 THR cc_start: 0.4678 (OUTLIER) cc_final: 0.4409 (p) REVERT: Q 402 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8744 (mm) REVERT: R 276 GLU cc_start: 0.8401 (mp0) cc_final: 0.7957 (mp0) REVERT: R 297 GLN cc_start: 0.8348 (tt0) cc_final: 0.7908 (tm-30) REVERT: R 359 GLN cc_start: 0.8166 (tt0) cc_final: 0.7281 (mp-120) REVERT: R 376 LYS cc_start: 0.8157 (OUTLIER) cc_final: 0.7755 (ttmm) REVERT: R 402 LEU cc_start: 0.9026 (mm) cc_final: 0.8671 (mm) REVERT: R 413 GLU cc_start: 0.8313 (tm-30) cc_final: 0.8095 (tm-30) REVERT: S 242 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8171 (mt-10) REVERT: S 290 LYS cc_start: 0.8863 (tptp) cc_final: 0.8429 (tppt) REVERT: S 302 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7629 (tm-30) REVERT: S 362 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7612 (tm-30) REVERT: S 402 LEU cc_start: 0.9160 (OUTLIER) cc_final: 0.8905 (mm) REVERT: T 297 GLN cc_start: 0.8385 (tt0) cc_final: 0.8021 (tm-30) REVERT: T 303 GLN cc_start: 0.7581 (OUTLIER) cc_final: 0.7187 (mp10) REVERT: T 356 ARG cc_start: 0.7456 (ppp80) cc_final: 0.7083 (ttp-110) REVERT: T 383 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8239 (mp0) REVERT: T 402 LEU cc_start: 0.9087 (mm) cc_final: 0.8735 (mm) REVERT: T 413 GLU cc_start: 0.8377 (tm-30) cc_final: 0.7996 (tm-30) REVERT: T 429 THR cc_start: 0.8901 (t) cc_final: 0.8671 (p) REVERT: V 242 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7948 (mt-10) REVERT: V 297 GLN cc_start: 0.8391 (tt0) cc_final: 0.8001 (tm-30) REVERT: V 356 ARG cc_start: 0.7660 (ppp80) cc_final: 0.7332 (ptp-170) REVERT: V 395 THR cc_start: 0.4463 (OUTLIER) cc_final: 0.4181 (p) REVERT: V 413 GLU cc_start: 0.8227 (tm-30) cc_final: 0.7912 (tm-30) REVERT: W 303 GLN cc_start: 0.7779 (mt0) cc_final: 0.7174 (mp10) REVERT: W 356 ARG cc_start: 0.7643 (OUTLIER) cc_final: 0.7353 (ttp-110) REVERT: W 402 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8701 (mm) REVERT: W 413 GLU cc_start: 0.8322 (tm-30) cc_final: 0.8092 (tm-30) REVERT: X 242 GLU cc_start: 0.8381 (mt-10) cc_final: 0.8031 (mt-10) REVERT: X 269 GLN cc_start: 0.7866 (OUTLIER) cc_final: 0.6982 (mp10) REVERT: X 275 LYS cc_start: 0.6939 (tttm) cc_final: 0.6464 (mtmm) REVERT: X 302 GLU cc_start: 0.7960 (tm-30) cc_final: 0.7637 (tm-30) REVERT: X 356 ARG cc_start: 0.7588 (ppp80) cc_final: 0.7122 (ttp-110) REVERT: X 395 THR cc_start: 0.4631 (OUTLIER) cc_final: 0.4257 (p) REVERT: X 402 LEU cc_start: 0.9051 (mm) cc_final: 0.8678 (mm) REVERT: Y 242 GLU cc_start: 0.8308 (mt-10) cc_final: 0.8069 (mt-10) REVERT: Y 276 GLU cc_start: 0.8324 (mp0) cc_final: 0.7846 (mp0) REVERT: Y 279 GLU cc_start: 0.8556 (mp0) cc_final: 0.7998 (mp0) REVERT: Y 297 GLN cc_start: 0.8341 (OUTLIER) cc_final: 0.7912 (tm-30) REVERT: Y 302 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7597 (tm-30) REVERT: Y 303 GLN cc_start: 0.7455 (OUTLIER) cc_final: 0.7013 (mp10) REVERT: Y 395 THR cc_start: 0.4623 (OUTLIER) cc_final: 0.4288 (p) REVERT: Y 402 LEU cc_start: 0.9063 (OUTLIER) cc_final: 0.8695 (mm) REVERT: Y 413 GLU cc_start: 0.8372 (tm-30) cc_final: 0.8082 (tm-30) REVERT: Y 417 ARG cc_start: 0.8285 (OUTLIER) cc_final: 0.7978 (ttm110) REVERT: Z 242 GLU cc_start: 0.8365 (mt-10) cc_final: 0.8086 (mt-10) REVERT: Z 297 GLN cc_start: 0.8433 (tt0) cc_final: 0.8058 (tm-30) REVERT: Z 303 GLN cc_start: 0.7547 (OUTLIER) cc_final: 0.7095 (mp10) REVERT: Z 362 GLU cc_start: 0.8123 (tm-30) cc_final: 0.7455 (tm-30) REVERT: Z 395 THR cc_start: 0.4479 (OUTLIER) cc_final: 0.4232 (p) REVERT: Z 402 LEU cc_start: 0.9090 (mm) cc_final: 0.8737 (mm) REVERT: AA 279 GLU cc_start: 0.8403 (pm20) cc_final: 0.7923 (pm20) REVERT: AA 297 GLN cc_start: 0.8366 (tt0) cc_final: 0.7989 (tm-30) REVERT: AA 303 GLN cc_start: 0.7525 (OUTLIER) cc_final: 0.7120 (mp10) REVERT: AA 395 THR cc_start: 0.4628 (OUTLIER) cc_final: 0.4390 (p) REVERT: AA 413 GLU cc_start: 0.8399 (tm-30) cc_final: 0.7887 (tm-30) REVERT: BA 275 LYS cc_start: 0.6728 (tttm) cc_final: 0.6172 (mtmm) REVERT: BA 297 GLN cc_start: 0.8304 (tm-30) cc_final: 0.7814 (tm-30) REVERT: BA 303 GLN cc_start: 0.7524 (OUTLIER) cc_final: 0.6939 (mp-120) REVERT: BA 395 THR cc_start: 0.4666 (OUTLIER) cc_final: 0.4309 (p) REVERT: BA 402 LEU cc_start: 0.8999 (mm) cc_final: 0.8671 (mm) REVERT: BA 424 ASP cc_start: 0.8855 (m-30) cc_final: 0.8572 (m-30) REVERT: CA 242 GLU cc_start: 0.8331 (mt-10) cc_final: 0.8071 (mt-10) REVERT: CA 275 LYS cc_start: 0.6601 (tttm) cc_final: 0.6370 (mtmp) REVERT: CA 303 GLN cc_start: 0.7884 (mt0) cc_final: 0.7196 (mp10) REVERT: CA 362 GLU cc_start: 0.7996 (tm-30) cc_final: 0.7754 (tm-30) REVERT: CA 402 LEU cc_start: 0.9014 (mm) cc_final: 0.8667 (mm) REVERT: CA 413 GLU cc_start: 0.8412 (tm-30) cc_final: 0.7956 (tm-30) REVERT: DA 275 LYS cc_start: 0.6535 (tttm) cc_final: 0.6202 (mtmp) REVERT: DA 297 GLN cc_start: 0.8384 (tt0) cc_final: 0.7969 (tm-30) REVERT: DA 302 GLU cc_start: 0.8178 (tm-30) cc_final: 0.7756 (tm-30) REVERT: DA 395 THR cc_start: 0.4613 (OUTLIER) cc_final: 0.4324 (p) REVERT: DA 402 LEU cc_start: 0.9051 (mm) cc_final: 0.8731 (mm) REVERT: DA 429 THR cc_start: 0.8737 (t) cc_final: 0.8395 (p) REVERT: EA 242 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7957 (mt-10) REVERT: EA 302 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7785 (tm-30) REVERT: EA 362 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7805 (tm-30) REVERT: EA 395 THR cc_start: 0.4550 (OUTLIER) cc_final: 0.4141 (p) REVERT: EA 402 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8802 (mm) REVERT: FA 242 GLU cc_start: 0.8319 (mt-10) cc_final: 0.8015 (mt-10) REVERT: FA 297 GLN cc_start: 0.8382 (tt0) cc_final: 0.8000 (tm-30) REVERT: FA 302 GLU cc_start: 0.8244 (tm-30) cc_final: 0.7866 (tm-30) REVERT: FA 395 THR cc_start: 0.4555 (OUTLIER) cc_final: 0.4157 (p) REVERT: FA 402 LEU cc_start: 0.9068 (mm) cc_final: 0.8702 (mm) REVERT: GA 302 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7756 (tm-30) REVERT: GA 303 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.7134 (mp-120) REVERT: GA 362 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7749 (tm-30) REVERT: GA 395 THR cc_start: 0.4349 (OUTLIER) cc_final: 0.4102 (p) REVERT: GA 402 LEU cc_start: 0.9051 (mm) cc_final: 0.8684 (mm) REVERT: GA 413 GLU cc_start: 0.8462 (tm-30) cc_final: 0.8027 (tm-30) REVERT: HA 269 GLN cc_start: 0.8152 (OUTLIER) cc_final: 0.7936 (mm-40) REVERT: HA 297 GLN cc_start: 0.8405 (tt0) cc_final: 0.7998 (tm-30) REVERT: HA 356 ARG cc_start: 0.7611 (ppp80) cc_final: 0.7321 (ptp-170) REVERT: HA 402 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8747 (mm) outliers start: 296 outliers final: 145 residues processed: 1222 average time/residue: 0.9803 time to fit residues: 1372.2922 Evaluate side-chains 1140 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 204 poor density : 936 time to evaluate : 1.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 275 LYS Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 410 LYS Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 276 GLU Chi-restraints excluded: chain B residue 295 SER Chi-restraints excluded: chain B residue 372 ILE Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain C residue 417 ARG Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 267 THR Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 303 GLN Chi-restraints excluded: chain D residue 402 LEU Chi-restraints excluded: chain E residue 252 ILE Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 267 THR Chi-restraints excluded: chain E residue 269 GLN Chi-restraints excluded: chain E residue 303 GLN Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain F residue 267 THR Chi-restraints excluded: chain F residue 295 SER Chi-restraints excluded: chain F residue 303 GLN Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 393 TYR Chi-restraints excluded: chain G residue 395 THR Chi-restraints excluded: chain G residue 417 ARG Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 275 LYS Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain H residue 395 THR Chi-restraints excluded: chain I residue 266 VAL Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 402 LEU Chi-restraints excluded: chain I residue 418 GLU Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 393 TYR Chi-restraints excluded: chain J residue 395 THR Chi-restraints excluded: chain J residue 402 LEU Chi-restraints excluded: chain J residue 410 LYS Chi-restraints excluded: chain K residue 252 ILE Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 295 SER Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 372 ILE Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 376 LYS Chi-restraints excluded: chain L residue 256 ILE Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 267 THR Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain M residue 256 ILE Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 295 SER Chi-restraints excluded: chain M residue 303 GLN Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 LYS Chi-restraints excluded: chain N residue 229 ASP Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 289 SER Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 303 GLN Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain N residue 395 THR Chi-restraints excluded: chain N residue 402 LEU Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 303 GLN Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 TYR Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain O residue 424 ASP Chi-restraints excluded: chain P residue 269 GLN Chi-restraints excluded: chain P residue 295 SER Chi-restraints excluded: chain P residue 372 ILE Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain P residue 395 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 267 THR Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 393 TYR Chi-restraints excluded: chain Q residue 395 THR Chi-restraints excluded: chain Q residue 402 LEU Chi-restraints excluded: chain R residue 229 ASP Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 376 LYS Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain R residue 410 LYS Chi-restraints excluded: chain S residue 262 VAL Chi-restraints excluded: chain S residue 375 THR Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 402 LEU Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain T residue 395 THR Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 303 GLN Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 395 THR Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 262 VAL Chi-restraints excluded: chain W residue 295 SER Chi-restraints excluded: chain W residue 356 ARG Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain W residue 393 TYR Chi-restraints excluded: chain W residue 402 LEU Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 267 THR Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 395 THR Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 297 GLN Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 375 THR Chi-restraints excluded: chain Y residue 395 THR Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 417 ARG Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 267 THR Chi-restraints excluded: chain Z residue 289 SER Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain Z residue 395 THR Chi-restraints excluded: chain AA residue 242 GLU Chi-restraints excluded: chain AA residue 256 ILE Chi-restraints excluded: chain AA residue 262 VAL Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 295 SER Chi-restraints excluded: chain AA residue 303 GLN Chi-restraints excluded: chain AA residue 372 ILE Chi-restraints excluded: chain AA residue 395 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 372 ILE Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 395 THR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 289 SER Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain CA residue 393 TYR Chi-restraints excluded: chain CA residue 410 LYS Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 267 THR Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain DA residue 395 THR Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 262 VAL Chi-restraints excluded: chain EA residue 267 THR Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 395 THR Chi-restraints excluded: chain EA residue 402 LEU Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 295 SER Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain FA residue 395 THR Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 267 THR Chi-restraints excluded: chain GA residue 295 SER Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 359 GLN Chi-restraints excluded: chain GA residue 372 ILE Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 376 LYS Chi-restraints excluded: chain GA residue 393 TYR Chi-restraints excluded: chain GA residue 395 THR Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 269 GLN Chi-restraints excluded: chain HA residue 295 SER Chi-restraints excluded: chain HA residue 303 GLN Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 395 THR Chi-restraints excluded: chain HA residue 402 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 145 optimal weight: 0.6980 chunk 305 optimal weight: 0.9990 chunk 474 optimal weight: 5.9990 chunk 491 optimal weight: 2.9990 chunk 313 optimal weight: 1.9990 chunk 352 optimal weight: 2.9990 chunk 153 optimal weight: 2.9990 chunk 66 optimal weight: 0.8980 chunk 283 optimal weight: 0.6980 chunk 497 optimal weight: 0.6980 chunk 126 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: D 359 GLN ** E 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 359 GLN L 359 GLN M 277 GLN M 359 GLN ** N 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 234 GLN ** V 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 359 GLN EA 359 GLN HA 269 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.089333 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.071395 restraints weight = 92720.191| |-----------------------------------------------------------------------------| r_work (start): 0.3347 rms_B_bonded: 3.35 r_work: 0.3244 rms_B_bonded: 3.37 restraints_weight: 0.5000 r_work (final): 0.3244 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7959 moved from start: 1.2433 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 42108 Z= 0.157 Angle : 0.819 10.412 56925 Z= 0.424 Chirality : 0.043 0.156 6567 Planarity : 0.005 0.051 7689 Dihedral : 4.571 17.565 5841 Min Nonbonded Distance : 2.541 Molprobity Statistics. All-atom Clashscore : 6.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % Rotamer: Outliers : 4.89 % Allowed : 33.29 % Favored : 61.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.91 (0.12), residues: 5313 helix: 3.46 (0.12), residues: 1419 sheet: 1.36 (0.10), residues: 2607 loop : -1.66 (0.16), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG R 228 TYR 0.012 0.001 TYR M 393 PHE 0.006 0.001 PHE S 237 HIS 0.002 0.000 HIS Z 281 Details of bonding type rmsd covalent geometry : bond 0.00372 (42108) covalent geometry : angle 0.81896 (56925) hydrogen bonds : bond 0.05723 ( 2277) hydrogen bonds : angle 4.55276 ( 6534) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1217 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 221 poor density : 996 time to evaluate : 1.277 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 242 GLU cc_start: 0.7958 (mt-10) cc_final: 0.7669 (mt-10) REVERT: A 275 LYS cc_start: 0.6688 (OUTLIER) cc_final: 0.5856 (mtmp) REVERT: A 297 GLN cc_start: 0.8314 (tt0) cc_final: 0.7825 (tm-30) REVERT: A 302 GLU cc_start: 0.8147 (tm-30) cc_final: 0.7553 (tm-30) REVERT: A 303 GLN cc_start: 0.7501 (OUTLIER) cc_final: 0.7141 (mp-120) REVERT: A 362 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7630 (tm-30) REVERT: A 377 MET cc_start: 0.8556 (OUTLIER) cc_final: 0.7677 (mpt) REVERT: A 381 ASP cc_start: 0.7532 (m-30) cc_final: 0.7123 (m-30) REVERT: A 383 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8107 (mp0) REVERT: A 402 LEU cc_start: 0.9016 (OUTLIER) cc_final: 0.8668 (mm) REVERT: B 242 GLU cc_start: 0.8307 (mt-10) cc_final: 0.8066 (mt-10) REVERT: B 244 ARG cc_start: 0.7896 (mmm160) cc_final: 0.7594 (mtt90) REVERT: B 276 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.7897 (mp0) REVERT: B 297 GLN cc_start: 0.8321 (tt0) cc_final: 0.7956 (tm-30) REVERT: B 356 ARG cc_start: 0.7424 (ppp80) cc_final: 0.7069 (ttp-110) REVERT: B 359 GLN cc_start: 0.8087 (tt0) cc_final: 0.7115 (mp-120) REVERT: B 362 GLU cc_start: 0.8090 (tm-30) cc_final: 0.7402 (tm-30) REVERT: B 383 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8086 (mp0) REVERT: B 395 THR cc_start: 0.4243 (OUTLIER) cc_final: 0.3876 (p) REVERT: B 402 LEU cc_start: 0.9051 (mm) cc_final: 0.8757 (mm) REVERT: B 418 GLU cc_start: 0.8546 (tp30) cc_final: 0.8267 (tp30) REVERT: C 242 GLU cc_start: 0.8341 (mt-10) cc_final: 0.8080 (mt-10) REVERT: C 297 GLN cc_start: 0.8236 (tt0) cc_final: 0.7901 (tm-30) REVERT: C 302 GLU cc_start: 0.8001 (tm-30) cc_final: 0.7402 (tm-30) REVERT: C 402 LEU cc_start: 0.8960 (mm) cc_final: 0.8613 (mm) REVERT: C 413 GLU cc_start: 0.8449 (tm-30) cc_final: 0.8108 (tm-30) REVERT: C 417 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.7188 (ttm110) REVERT: D 242 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7540 (mt-10) REVERT: D 275 LYS cc_start: 0.6938 (tttm) cc_final: 0.6481 (mtmp) REVERT: D 276 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7890 (mp0) REVERT: D 303 GLN cc_start: 0.7495 (OUTLIER) cc_final: 0.6975 (mp-120) REVERT: D 356 ARG cc_start: 0.7597 (ppp80) cc_final: 0.7246 (ptp-170) REVERT: D 362 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7454 (tm-30) REVERT: D 383 GLU cc_start: 0.8657 (mt-10) cc_final: 0.8304 (mp0) REVERT: D 402 LEU cc_start: 0.9034 (OUTLIER) cc_final: 0.8660 (mm) REVERT: E 247 ARG cc_start: 0.8678 (ttm-80) cc_final: 0.8413 (ttp80) REVERT: E 359 GLN cc_start: 0.8062 (tt0) cc_final: 0.7117 (mp-120) REVERT: E 383 GLU cc_start: 0.8718 (mt-10) cc_final: 0.8240 (mp0) REVERT: E 402 LEU cc_start: 0.8943 (mm) cc_final: 0.8593 (mm) REVERT: E 410 LYS cc_start: 0.8740 (ttmm) cc_final: 0.8432 (mmpt) REVERT: E 413 GLU cc_start: 0.8203 (tm-30) cc_final: 0.7868 (tm-30) REVERT: F 242 GLU cc_start: 0.8289 (mt-10) cc_final: 0.8047 (mt-10) REVERT: F 302 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7500 (tm-30) REVERT: F 402 LEU cc_start: 0.8964 (mm) cc_final: 0.8624 (mm) REVERT: F 413 GLU cc_start: 0.8387 (tm-30) cc_final: 0.8081 (tm-30) REVERT: G 302 GLU cc_start: 0.8021 (tm-30) cc_final: 0.7617 (tm-30) REVERT: G 383 GLU cc_start: 0.8705 (mt-10) cc_final: 0.8118 (mp0) REVERT: G 395 THR cc_start: 0.4464 (OUTLIER) cc_final: 0.4083 (p) REVERT: G 402 LEU cc_start: 0.9006 (mm) cc_final: 0.8652 (mm) REVERT: G 413 GLU cc_start: 0.8632 (tt0) cc_final: 0.8227 (tm-30) REVERT: H 242 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7734 (pt0) REVERT: H 275 LYS cc_start: 0.6461 (tttm) cc_final: 0.6209 (mtmp) REVERT: H 279 GLU cc_start: 0.8338 (mp0) cc_final: 0.7832 (mp0) REVERT: H 280 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8255 (mt-10) REVERT: H 297 GLN cc_start: 0.8369 (tt0) cc_final: 0.8077 (tm-30) REVERT: H 303 GLN cc_start: 0.7440 (OUTLIER) cc_final: 0.7051 (mp10) REVERT: H 362 GLU cc_start: 0.8015 (tm-30) cc_final: 0.7596 (tm-30) REVERT: H 395 THR cc_start: 0.4470 (OUTLIER) cc_final: 0.4171 (p) REVERT: H 402 LEU cc_start: 0.9042 (mm) cc_final: 0.8711 (mm) REVERT: H 413 GLU cc_start: 0.8554 (tm-30) cc_final: 0.8013 (tm-30) REVERT: I 276 GLU cc_start: 0.8394 (mt-10) cc_final: 0.7944 (mp0) REVERT: I 295 SER cc_start: 0.8592 (OUTLIER) cc_final: 0.8312 (t) REVERT: I 297 GLN cc_start: 0.8238 (tt0) cc_final: 0.7905 (tm-30) REVERT: I 362 GLU cc_start: 0.7838 (tm-30) cc_final: 0.7415 (tm-30) REVERT: I 402 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8734 (mm) REVERT: J 244 ARG cc_start: 0.8396 (tpp80) cc_final: 0.8140 (mtt90) REVERT: J 269 GLN cc_start: 0.8393 (OUTLIER) cc_final: 0.7711 (mm110) REVERT: J 275 LYS cc_start: 0.6683 (tttm) cc_final: 0.6421 (mtmm) REVERT: J 302 GLU cc_start: 0.8123 (tm-30) cc_final: 0.7795 (tm-30) REVERT: J 303 GLN cc_start: 0.7497 (OUTLIER) cc_final: 0.6944 (mp-120) REVERT: J 356 ARG cc_start: 0.7641 (ppp80) cc_final: 0.7192 (ptp-170) REVERT: J 362 GLU cc_start: 0.8040 (tm-30) cc_final: 0.7562 (tm-30) REVERT: J 383 GLU cc_start: 0.8684 (mt-10) cc_final: 0.8296 (mp0) REVERT: J 393 TYR cc_start: 0.6221 (OUTLIER) cc_final: 0.5524 (m-10) REVERT: J 395 THR cc_start: 0.4653 (OUTLIER) cc_final: 0.4349 (p) REVERT: J 402 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8717 (mm) REVERT: J 413 GLU cc_start: 0.8731 (tt0) cc_final: 0.8274 (tm-30) REVERT: K 242 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7534 (mt-10) REVERT: K 276 GLU cc_start: 0.8188 (mp0) cc_final: 0.7793 (mp0) REVERT: K 297 GLN cc_start: 0.8344 (tt0) cc_final: 0.7913 (tm-30) REVERT: K 302 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7723 (tm-30) REVERT: K 303 GLN cc_start: 0.7481 (OUTLIER) cc_final: 0.6935 (mp-120) REVERT: K 359 GLN cc_start: 0.8102 (tt0) cc_final: 0.7255 (mp-120) REVERT: K 376 LYS cc_start: 0.7916 (OUTLIER) cc_final: 0.7527 (ttmm) REVERT: K 383 GLU cc_start: 0.8662 (mt-10) cc_final: 0.8142 (mp0) REVERT: L 242 GLU cc_start: 0.8139 (mt-10) cc_final: 0.7867 (mt-10) REVERT: L 295 SER cc_start: 0.8663 (OUTLIER) cc_final: 0.8391 (t) REVERT: L 297 GLN cc_start: 0.8338 (tt0) cc_final: 0.7968 (tm-30) REVERT: L 302 GLU cc_start: 0.7828 (tm-30) cc_final: 0.7612 (tm-30) REVERT: L 359 GLN cc_start: 0.8064 (tt0) cc_final: 0.7160 (mp-120) REVERT: L 362 GLU cc_start: 0.8059 (tm-30) cc_final: 0.7749 (tm-30) REVERT: L 383 GLU cc_start: 0.8497 (mt-10) cc_final: 0.8175 (mp0) REVERT: L 410 LYS cc_start: 0.8638 (ttmm) cc_final: 0.8423 (ttmt) REVERT: L 413 GLU cc_start: 0.8476 (tm-30) cc_final: 0.7980 (tm-30) REVERT: L 424 ASP cc_start: 0.9087 (t0) cc_final: 0.8465 (t0) REVERT: L 425 LYS cc_start: 0.9506 (pmtt) cc_final: 0.9159 (pmtt) REVERT: M 242 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7625 (mt-10) REVERT: M 276 GLU cc_start: 0.8174 (mp0) cc_final: 0.7885 (mp0) REVERT: M 302 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7666 (tm-30) REVERT: M 402 LEU cc_start: 0.9050 (mm) cc_final: 0.8724 (mm) REVERT: N 302 GLU cc_start: 0.7931 (tm-30) cc_final: 0.7543 (tm-30) REVERT: N 395 THR cc_start: 0.4427 (OUTLIER) cc_final: 0.4085 (p) REVERT: N 402 LEU cc_start: 0.9101 (OUTLIER) cc_final: 0.8752 (mm) REVERT: O 242 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7688 (mt-10) REVERT: O 297 GLN cc_start: 0.8295 (tt0) cc_final: 0.7981 (tm-30) REVERT: O 359 GLN cc_start: 0.8093 (tt0) cc_final: 0.7200 (mp-120) REVERT: O 362 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7865 (tm-30) REVERT: O 402 LEU cc_start: 0.8986 (mm) cc_final: 0.8630 (mm) REVERT: P 242 GLU cc_start: 0.8329 (mt-10) cc_final: 0.8072 (mt-10) REVERT: P 269 GLN cc_start: 0.8394 (OUTLIER) cc_final: 0.8127 (mm-40) REVERT: P 297 GLN cc_start: 0.8296 (tt0) cc_final: 0.7904 (tm-30) REVERT: P 302 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7506 (tm-30) REVERT: P 383 GLU cc_start: 0.8629 (mt-10) cc_final: 0.7994 (mp0) REVERT: P 402 LEU cc_start: 0.9115 (mm) cc_final: 0.8810 (mm) REVERT: Q 244 ARG cc_start: 0.8171 (tpp80) cc_final: 0.7852 (mtt90) REVERT: Q 303 GLN cc_start: 0.7431 (OUTLIER) cc_final: 0.7037 (mp10) REVERT: Q 383 GLU cc_start: 0.8548 (mt-10) cc_final: 0.8260 (mp0) REVERT: Q 395 THR cc_start: 0.4461 (OUTLIER) cc_final: 0.4173 (p) REVERT: Q 402 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8764 (mm) REVERT: R 244 ARG cc_start: 0.8399 (tpp80) cc_final: 0.8097 (mtt90) REVERT: R 276 GLU cc_start: 0.8395 (mp0) cc_final: 0.7908 (mp0) REVERT: R 297 GLN cc_start: 0.8268 (tt0) cc_final: 0.7856 (tm-30) REVERT: R 302 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7527 (tm-30) REVERT: R 359 GLN cc_start: 0.8105 (tt0) cc_final: 0.7286 (mp-120) REVERT: R 376 LYS cc_start: 0.8079 (OUTLIER) cc_final: 0.7685 (ttmm) REVERT: R 402 LEU cc_start: 0.9023 (mm) cc_final: 0.8691 (mm) REVERT: R 413 GLU cc_start: 0.8339 (tm-30) cc_final: 0.7841 (tm-30) REVERT: S 242 GLU cc_start: 0.8306 (mt-10) cc_final: 0.8053 (mt-10) REVERT: S 290 LYS cc_start: 0.8810 (tptp) cc_final: 0.8555 (tptp) REVERT: S 302 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7685 (tm-30) REVERT: S 402 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8942 (mm) REVERT: T 297 GLN cc_start: 0.8296 (tt0) cc_final: 0.8024 (tm-30) REVERT: T 303 GLN cc_start: 0.7508 (OUTLIER) cc_final: 0.7056 (mp10) REVERT: T 356 ARG cc_start: 0.7470 (ppp80) cc_final: 0.7116 (ttp-110) REVERT: T 359 GLN cc_start: 0.8097 (tt0) cc_final: 0.7186 (mp-120) REVERT: T 376 LYS cc_start: 0.8167 (ttpt) cc_final: 0.7932 (ttpt) REVERT: T 383 GLU cc_start: 0.8651 (mt-10) cc_final: 0.8182 (mp0) REVERT: T 395 THR cc_start: 0.4544 (OUTLIER) cc_final: 0.4321 (p) REVERT: T 402 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8715 (mm) REVERT: T 413 GLU cc_start: 0.8362 (tm-30) cc_final: 0.8015 (tm-30) REVERT: T 429 THR cc_start: 0.8745 (t) cc_final: 0.8540 (p) REVERT: V 242 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7861 (mt-10) REVERT: V 297 GLN cc_start: 0.8276 (tt0) cc_final: 0.7984 (tm-30) REVERT: V 302 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7548 (tm-30) REVERT: V 356 ARG cc_start: 0.7629 (ppp80) cc_final: 0.7296 (ptp-170) REVERT: V 395 THR cc_start: 0.4274 (OUTLIER) cc_final: 0.3977 (p) REVERT: V 413 GLU cc_start: 0.8300 (tm-30) cc_final: 0.7905 (tm-30) REVERT: W 303 GLN cc_start: 0.7852 (mt0) cc_final: 0.7145 (mp10) REVERT: W 356 ARG cc_start: 0.7615 (OUTLIER) cc_final: 0.7300 (ttp-110) REVERT: W 402 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8702 (mm) REVERT: W 413 GLU cc_start: 0.8350 (tm-30) cc_final: 0.8070 (tm-30) REVERT: X 242 GLU cc_start: 0.8365 (mt-10) cc_final: 0.7999 (mt-10) REVERT: X 269 GLN cc_start: 0.7801 (OUTLIER) cc_final: 0.7574 (mm-40) REVERT: X 275 LYS cc_start: 0.6826 (tttm) cc_final: 0.6416 (mtmm) REVERT: X 276 GLU cc_start: 0.8181 (mp0) cc_final: 0.7938 (mp0) REVERT: X 302 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7648 (tm-30) REVERT: X 303 GLN cc_start: 0.7379 (mp10) cc_final: 0.7081 (mp10) REVERT: X 356 ARG cc_start: 0.7612 (ppp80) cc_final: 0.7203 (ttp-110) REVERT: X 359 GLN cc_start: 0.8047 (tt0) cc_final: 0.7181 (mp-120) REVERT: X 395 THR cc_start: 0.4493 (OUTLIER) cc_final: 0.4123 (p) REVERT: X 402 LEU cc_start: 0.9051 (mm) cc_final: 0.8693 (mm) REVERT: Y 242 GLU cc_start: 0.8250 (mt-10) cc_final: 0.8012 (mt-10) REVERT: Y 244 ARG cc_start: 0.8182 (tpp80) cc_final: 0.7889 (mtt90) REVERT: Y 276 GLU cc_start: 0.8290 (mp0) cc_final: 0.7816 (mp0) REVERT: Y 279 GLU cc_start: 0.8469 (mp0) cc_final: 0.7866 (mp0) REVERT: Y 297 GLN cc_start: 0.8301 (tt0) cc_final: 0.7894 (tm-30) REVERT: Y 302 GLU cc_start: 0.7998 (tm-30) cc_final: 0.7461 (tm-30) REVERT: Y 303 GLN cc_start: 0.7350 (OUTLIER) cc_final: 0.6893 (mp10) REVERT: Y 395 THR cc_start: 0.4498 (OUTLIER) cc_final: 0.4209 (p) REVERT: Y 402 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8687 (mm) REVERT: Y 413 GLU cc_start: 0.8379 (tm-30) cc_final: 0.8022 (tm-30) REVERT: Y 417 ARG cc_start: 0.8229 (OUTLIER) cc_final: 0.7936 (ttm110) REVERT: Z 242 GLU cc_start: 0.8345 (mt-10) cc_final: 0.8059 (mt-10) REVERT: Z 279 GLU cc_start: 0.8438 (mp0) cc_final: 0.7826 (mp0) REVERT: Z 297 GLN cc_start: 0.8315 (tt0) cc_final: 0.7958 (tm-30) REVERT: Z 303 GLN cc_start: 0.7458 (OUTLIER) cc_final: 0.7056 (mp10) REVERT: Z 362 GLU cc_start: 0.8020 (tm-30) cc_final: 0.7381 (tm-30) REVERT: Z 395 THR cc_start: 0.4316 (OUTLIER) cc_final: 0.4096 (p) REVERT: Z 402 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8739 (mm) REVERT: AA 279 GLU cc_start: 0.8316 (pm20) cc_final: 0.7768 (pm20) REVERT: AA 297 GLN cc_start: 0.8291 (tt0) cc_final: 0.7944 (tm-30) REVERT: AA 303 GLN cc_start: 0.7384 (OUTLIER) cc_final: 0.7041 (mp10) REVERT: AA 395 THR cc_start: 0.4461 (OUTLIER) cc_final: 0.4116 (p) REVERT: AA 413 GLU cc_start: 0.8438 (tm-30) cc_final: 0.7933 (tm-30) REVERT: BA 242 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7515 (mt-10) REVERT: BA 275 LYS cc_start: 0.6592 (tttm) cc_final: 0.6067 (mtmm) REVERT: BA 297 GLN cc_start: 0.8256 (tm-30) cc_final: 0.7740 (tm-30) REVERT: BA 303 GLN cc_start: 0.7475 (OUTLIER) cc_final: 0.6907 (mp-120) REVERT: BA 356 ARG cc_start: 0.7656 (OUTLIER) cc_final: 0.7335 (ptp-170) REVERT: BA 362 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7701 (tm-30) REVERT: BA 395 THR cc_start: 0.4518 (OUTLIER) cc_final: 0.4156 (p) REVERT: BA 402 LEU cc_start: 0.8989 (mm) cc_final: 0.8671 (mm) REVERT: BA 424 ASP cc_start: 0.8852 (m-30) cc_final: 0.8581 (m-30) REVERT: CA 242 GLU cc_start: 0.8277 (mt-10) cc_final: 0.8021 (mt-10) REVERT: CA 303 GLN cc_start: 0.7928 (mt0) cc_final: 0.7165 (mp10) REVERT: CA 402 LEU cc_start: 0.8985 (mm) cc_final: 0.8639 (mm) REVERT: CA 413 GLU cc_start: 0.8474 (tm-30) cc_final: 0.7988 (tm-30) REVERT: DA 275 LYS cc_start: 0.6370 (tttm) cc_final: 0.6121 (mtmp) REVERT: DA 297 GLN cc_start: 0.8272 (tt0) cc_final: 0.7948 (tm-30) REVERT: DA 302 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7824 (tm-30) REVERT: DA 303 GLN cc_start: 0.7451 (OUTLIER) cc_final: 0.6998 (mp-120) REVERT: DA 356 ARG cc_start: 0.7657 (ppp80) cc_final: 0.7334 (ptp-170) REVERT: DA 395 THR cc_start: 0.4506 (OUTLIER) cc_final: 0.4098 (p) REVERT: DA 402 LEU cc_start: 0.9085 (mm) cc_final: 0.8757 (mm) REVERT: DA 413 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8154 (tm-30) REVERT: EA 242 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7914 (mt-10) REVERT: EA 302 GLU cc_start: 0.8173 (tm-30) cc_final: 0.7746 (tm-30) REVERT: EA 395 THR cc_start: 0.4506 (OUTLIER) cc_final: 0.4148 (p) REVERT: EA 402 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8794 (mm) REVERT: FA 242 GLU cc_start: 0.8330 (mt-10) cc_final: 0.8022 (mt-10) REVERT: FA 297 GLN cc_start: 0.8321 (tt0) cc_final: 0.8040 (tm-30) REVERT: FA 302 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7833 (tm-30) REVERT: FA 395 THR cc_start: 0.4404 (OUTLIER) cc_final: 0.3983 (p) REVERT: FA 402 LEU cc_start: 0.9066 (mm) cc_final: 0.8690 (mm) REVERT: GA 276 GLU cc_start: 0.8284 (mp0) cc_final: 0.7768 (mp0) REVERT: GA 302 GLU cc_start: 0.8166 (tm-30) cc_final: 0.7758 (tm-30) REVERT: GA 303 GLN cc_start: 0.7514 (OUTLIER) cc_final: 0.6998 (mp-120) REVERT: GA 359 GLN cc_start: 0.8129 (tt0) cc_final: 0.7272 (mp-120) REVERT: GA 362 GLU cc_start: 0.8136 (tm-30) cc_final: 0.7606 (tm-30) REVERT: GA 376 LYS cc_start: 0.8161 (OUTLIER) cc_final: 0.7579 (ttmm) REVERT: GA 395 THR cc_start: 0.4251 (OUTLIER) cc_final: 0.4003 (p) REVERT: GA 402 LEU cc_start: 0.8999 (mm) cc_final: 0.8640 (mm) REVERT: GA 413 GLU cc_start: 0.8493 (tm-30) cc_final: 0.8086 (tm-30) REVERT: HA 269 GLN cc_start: 0.7954 (OUTLIER) cc_final: 0.7425 (mm-40) REVERT: HA 297 GLN cc_start: 0.8343 (tt0) cc_final: 0.8004 (tm-30) REVERT: HA 302 GLU cc_start: 0.8014 (tm-30) cc_final: 0.7563 (tm-30) REVERT: HA 356 ARG cc_start: 0.7638 (ppp80) cc_final: 0.7306 (ptp-170) REVERT: HA 359 GLN cc_start: 0.8092 (tt0) cc_final: 0.7199 (mp-120) REVERT: HA 402 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8732 (mm) outliers start: 221 outliers final: 116 residues processed: 1172 average time/residue: 0.7483 time to fit residues: 1010.2474 Evaluate side-chains 1145 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 177 poor density : 968 time to evaluate : 1.197 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 275 LYS Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 377 MET Chi-restraints excluded: chain A residue 393 TYR Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 418 GLU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 276 GLU Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain C residue 417 ARG Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 303 GLN Chi-restraints excluded: chain D residue 402 LEU Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 393 TYR Chi-restraints excluded: chain F residue 256 ILE Chi-restraints excluded: chain F residue 289 SER Chi-restraints excluded: chain F residue 295 SER Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 267 THR Chi-restraints excluded: chain G residue 393 TYR Chi-restraints excluded: chain G residue 395 THR Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain H residue 395 THR Chi-restraints excluded: chain I residue 266 VAL Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 402 LEU Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 393 TYR Chi-restraints excluded: chain J residue 395 THR Chi-restraints excluded: chain J residue 402 LEU Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 376 LYS Chi-restraints excluded: chain K residue 393 TYR Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 267 THR Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain L residue 393 TYR Chi-restraints excluded: chain M residue 256 ILE Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 372 ILE Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 LYS Chi-restraints excluded: chain M residue 393 TYR Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain N residue 395 THR Chi-restraints excluded: chain N residue 402 LEU Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 TYR Chi-restraints excluded: chain P residue 269 GLN Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain P residue 393 TYR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 303 GLN Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 393 TYR Chi-restraints excluded: chain Q residue 395 THR Chi-restraints excluded: chain Q residue 402 LEU Chi-restraints excluded: chain R residue 256 ILE Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 376 LYS Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 402 LEU Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 303 GLN Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain T residue 395 THR Chi-restraints excluded: chain T residue 402 LEU Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 395 THR Chi-restraints excluded: chain V residue 402 LEU Chi-restraints excluded: chain W residue 356 ARG Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain W residue 393 TYR Chi-restraints excluded: chain W residue 402 LEU Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 269 GLN Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain X residue 393 TYR Chi-restraints excluded: chain X residue 395 THR Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 395 THR Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 417 ARG Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain Z residue 395 THR Chi-restraints excluded: chain Z residue 402 LEU Chi-restraints excluded: chain AA residue 242 GLU Chi-restraints excluded: chain AA residue 256 ILE Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 303 GLN Chi-restraints excluded: chain AA residue 395 THR Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 267 THR Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 356 ARG Chi-restraints excluded: chain BA residue 372 ILE Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 395 THR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 289 SER Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain CA residue 393 TYR Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 303 GLN Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain DA residue 395 THR Chi-restraints excluded: chain EA residue 249 ILE Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 295 SER Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 395 THR Chi-restraints excluded: chain EA residue 402 LEU Chi-restraints excluded: chain FA residue 249 ILE Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 289 SER Chi-restraints excluded: chain FA residue 295 SER Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain FA residue 395 THR Chi-restraints excluded: chain GA residue 249 ILE Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 267 THR Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 376 LYS Chi-restraints excluded: chain GA residue 393 TYR Chi-restraints excluded: chain GA residue 395 THR Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 269 GLN Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 393 TYR Chi-restraints excluded: chain HA residue 395 THR Chi-restraints excluded: chain HA residue 402 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 449 optimal weight: 4.9990 chunk 457 optimal weight: 1.9990 chunk 30 optimal weight: 0.9990 chunk 87 optimal weight: 1.9990 chunk 136 optimal weight: 5.9990 chunk 263 optimal weight: 3.9990 chunk 380 optimal weight: 9.9990 chunk 459 optimal weight: 1.9990 chunk 14 optimal weight: 1.9990 chunk 499 optimal weight: 3.9990 chunk 125 optimal weight: 0.9990 overall best weight: 1.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 359 GLN ** N 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 234 GLN ** V 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 269 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.087634 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.069686 restraints weight = 93079.089| |-----------------------------------------------------------------------------| r_work (start): 0.3306 rms_B_bonded: 3.36 r_work: 0.3200 rms_B_bonded: 3.36 restraints_weight: 0.5000 r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8016 moved from start: 1.2589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 42108 Z= 0.201 Angle : 0.860 10.438 56925 Z= 0.448 Chirality : 0.045 0.159 6567 Planarity : 0.005 0.063 7689 Dihedral : 4.718 17.714 5841 Min Nonbonded Distance : 2.533 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.13 % Favored : 97.87 % Rotamer: Outliers : 4.78 % Allowed : 33.22 % Favored : 62.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.84 (0.12), residues: 5313 helix: 3.34 (0.13), residues: 1419 sheet: 1.32 (0.10), residues: 2607 loop : -1.62 (0.17), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARGCA 356 TYR 0.014 0.002 TYR K 393 PHE 0.009 0.001 PHE E 422 HIS 0.003 0.001 HIS P 281 Details of bonding type rmsd covalent geometry : bond 0.00493 (42108) covalent geometry : angle 0.85971 (56925) hydrogen bonds : bond 0.06642 ( 2277) hydrogen bonds : angle 4.60202 ( 6534) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10626 Ramachandran restraints generated. 5313 Oldfield, 0 Emsley, 5313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1193 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 216 poor density : 977 time to evaluate : 0.978 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 275 LYS cc_start: 0.6688 (OUTLIER) cc_final: 0.5761 (mtmp) REVERT: A 290 LYS cc_start: 0.8821 (tptp) cc_final: 0.8621 (tptp) REVERT: A 297 GLN cc_start: 0.8355 (tt0) cc_final: 0.7869 (tm-30) REVERT: A 302 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7684 (tm-30) REVERT: A 362 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7638 (tm-30) REVERT: A 377 MET cc_start: 0.8547 (OUTLIER) cc_final: 0.7337 (mpt) REVERT: A 383 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8129 (mp0) REVERT: A 402 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8673 (mm) REVERT: B 242 GLU cc_start: 0.8341 (mt-10) cc_final: 0.8114 (mt-10) REVERT: B 244 ARG cc_start: 0.7945 (mmm160) cc_final: 0.7658 (mtt90) REVERT: B 276 GLU cc_start: 0.8369 (OUTLIER) cc_final: 0.7923 (mp0) REVERT: B 297 GLN cc_start: 0.8364 (tt0) cc_final: 0.7968 (tm-30) REVERT: B 356 ARG cc_start: 0.7406 (ppp80) cc_final: 0.7034 (ttp-110) REVERT: B 359 GLN cc_start: 0.8112 (tt0) cc_final: 0.7185 (mp-120) REVERT: B 362 GLU cc_start: 0.8096 (tm-30) cc_final: 0.7495 (tm-30) REVERT: B 383 GLU cc_start: 0.8529 (mt-10) cc_final: 0.8097 (mp0) REVERT: B 395 THR cc_start: 0.4218 (OUTLIER) cc_final: 0.3870 (p) REVERT: B 402 LEU cc_start: 0.9040 (mm) cc_final: 0.8740 (mm) REVERT: C 242 GLU cc_start: 0.8383 (mt-10) cc_final: 0.8134 (mt-10) REVERT: C 297 GLN cc_start: 0.8307 (tt0) cc_final: 0.7970 (tm-30) REVERT: C 302 GLU cc_start: 0.8071 (tm-30) cc_final: 0.7491 (tm-30) REVERT: C 402 LEU cc_start: 0.9053 (mm) cc_final: 0.8712 (mm) REVERT: C 413 GLU cc_start: 0.8432 (tm-30) cc_final: 0.8086 (tm-30) REVERT: C 417 ARG cc_start: 0.8320 (OUTLIER) cc_final: 0.7204 (ttm110) REVERT: D 242 GLU cc_start: 0.8015 (mt-10) cc_final: 0.7668 (mt-10) REVERT: D 275 LYS cc_start: 0.7042 (tttm) cc_final: 0.6538 (mtmp) REVERT: D 276 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7966 (mp0) REVERT: D 356 ARG cc_start: 0.7705 (ppp80) cc_final: 0.7279 (ptp-170) REVERT: D 362 GLU cc_start: 0.7955 (tm-30) cc_final: 0.7489 (tm-30) REVERT: D 383 GLU cc_start: 0.8642 (mt-10) cc_final: 0.8293 (mp0) REVERT: D 402 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8660 (mm) REVERT: E 247 ARG cc_start: 0.8698 (ttm-80) cc_final: 0.8440 (ttp80) REVERT: E 359 GLN cc_start: 0.8091 (tt0) cc_final: 0.7216 (mp-120) REVERT: E 383 GLU cc_start: 0.8722 (mt-10) cc_final: 0.8264 (mp0) REVERT: E 402 LEU cc_start: 0.8959 (mm) cc_final: 0.8597 (mm) REVERT: E 413 GLU cc_start: 0.8147 (tm-30) cc_final: 0.7813 (tm-30) REVERT: F 302 GLU cc_start: 0.8061 (tm-30) cc_final: 0.7645 (tm-30) REVERT: F 402 LEU cc_start: 0.8990 (mm) cc_final: 0.8646 (mm) REVERT: F 413 GLU cc_start: 0.8400 (tm-30) cc_final: 0.8144 (tm-30) REVERT: G 295 SER cc_start: 0.8748 (OUTLIER) cc_final: 0.8471 (t) REVERT: G 302 GLU cc_start: 0.8087 (tm-30) cc_final: 0.7686 (tm-30) REVERT: G 383 GLU cc_start: 0.8666 (mt-10) cc_final: 0.8208 (mp0) REVERT: G 395 THR cc_start: 0.4528 (OUTLIER) cc_final: 0.4157 (p) REVERT: G 402 LEU cc_start: 0.8997 (mm) cc_final: 0.8635 (mm) REVERT: G 413 GLU cc_start: 0.8618 (tt0) cc_final: 0.8239 (tm-30) REVERT: G 417 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.7978 (ttm170) REVERT: H 242 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7847 (pt0) REVERT: H 275 LYS cc_start: 0.6493 (tttm) cc_final: 0.6255 (mtmp) REVERT: H 279 GLU cc_start: 0.8381 (mp0) cc_final: 0.7876 (mp0) REVERT: H 297 GLN cc_start: 0.8406 (tt0) cc_final: 0.8083 (tm-30) REVERT: H 303 GLN cc_start: 0.7501 (OUTLIER) cc_final: 0.7079 (mp10) REVERT: H 362 GLU cc_start: 0.8047 (tm-30) cc_final: 0.7843 (tm-30) REVERT: H 395 THR cc_start: 0.4449 (OUTLIER) cc_final: 0.4198 (p) REVERT: H 402 LEU cc_start: 0.9030 (mm) cc_final: 0.8693 (mm) REVERT: H 413 GLU cc_start: 0.8559 (tm-30) cc_final: 0.8007 (tm-30) REVERT: I 276 GLU cc_start: 0.8469 (mt-10) cc_final: 0.7991 (mp0) REVERT: I 295 SER cc_start: 0.8636 (OUTLIER) cc_final: 0.8349 (t) REVERT: I 297 GLN cc_start: 0.8335 (tt0) cc_final: 0.7938 (tm-30) REVERT: I 303 GLN cc_start: 0.7426 (OUTLIER) cc_final: 0.7072 (mp10) REVERT: I 362 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7501 (tm-30) REVERT: I 402 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8755 (mm) REVERT: J 244 ARG cc_start: 0.8450 (tpp80) cc_final: 0.8225 (mtt90) REVERT: J 269 GLN cc_start: 0.8403 (OUTLIER) cc_final: 0.7718 (mm110) REVERT: J 275 LYS cc_start: 0.6793 (tttm) cc_final: 0.6524 (mtmm) REVERT: J 302 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7720 (tm-30) REVERT: J 303 GLN cc_start: 0.7571 (OUTLIER) cc_final: 0.7059 (mp-120) REVERT: J 356 ARG cc_start: 0.7645 (ppp80) cc_final: 0.7315 (ptp-170) REVERT: J 362 GLU cc_start: 0.8001 (tm-30) cc_final: 0.7531 (tm-30) REVERT: J 383 GLU cc_start: 0.8709 (mt-10) cc_final: 0.8330 (mp0) REVERT: J 393 TYR cc_start: 0.6425 (OUTLIER) cc_final: 0.5655 (m-10) REVERT: J 395 THR cc_start: 0.4703 (OUTLIER) cc_final: 0.4427 (p) REVERT: J 402 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8733 (mm) REVERT: J 413 GLU cc_start: 0.8697 (tt0) cc_final: 0.8231 (tm-30) REVERT: K 242 GLU cc_start: 0.7993 (mt-10) cc_final: 0.7595 (mt-10) REVERT: K 297 GLN cc_start: 0.8343 (tt0) cc_final: 0.7934 (tm-30) REVERT: K 302 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7776 (tm-30) REVERT: K 303 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.7022 (mp-120) REVERT: K 359 GLN cc_start: 0.8073 (tt0) cc_final: 0.7282 (mp-120) REVERT: K 383 GLU cc_start: 0.8659 (mt-10) cc_final: 0.8172 (mp0) REVERT: K 413 GLU cc_start: 0.8653 (tt0) cc_final: 0.8184 (tm-30) REVERT: L 242 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7844 (mt-10) REVERT: L 295 SER cc_start: 0.8710 (OUTLIER) cc_final: 0.8434 (t) REVERT: L 297 GLN cc_start: 0.8333 (tt0) cc_final: 0.8013 (tm-30) REVERT: L 302 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7723 (tm-30) REVERT: L 359 GLN cc_start: 0.8119 (tt0) cc_final: 0.7222 (mp-120) REVERT: L 362 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7819 (tm-30) REVERT: L 410 LYS cc_start: 0.8653 (ttmm) cc_final: 0.8446 (ttmt) REVERT: L 413 GLU cc_start: 0.8483 (tm-30) cc_final: 0.7994 (tm-30) REVERT: L 424 ASP cc_start: 0.9058 (t0) cc_final: 0.8438 (t0) REVERT: M 242 GLU cc_start: 0.8019 (mt-10) cc_final: 0.7632 (mt-10) REVERT: M 359 GLN cc_start: 0.8133 (tt0) cc_final: 0.7159 (mp-120) REVERT: M 402 LEU cc_start: 0.9050 (mm) cc_final: 0.8723 (mm) REVERT: N 302 GLU cc_start: 0.7881 (tm-30) cc_final: 0.7644 (tm-30) REVERT: N 395 THR cc_start: 0.4471 (OUTLIER) cc_final: 0.4117 (p) REVERT: N 402 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8770 (mm) REVERT: O 297 GLN cc_start: 0.8296 (tt0) cc_final: 0.7849 (tm-30) REVERT: O 359 GLN cc_start: 0.8078 (tt0) cc_final: 0.7237 (mp-120) REVERT: O 362 GLU cc_start: 0.8106 (tm-30) cc_final: 0.7898 (tm-30) REVERT: O 402 LEU cc_start: 0.9008 (OUTLIER) cc_final: 0.8658 (mm) REVERT: P 242 GLU cc_start: 0.8318 (mt-10) cc_final: 0.8065 (mt-10) REVERT: P 269 GLN cc_start: 0.8411 (OUTLIER) cc_final: 0.8122 (mm-40) REVERT: P 295 SER cc_start: 0.8698 (OUTLIER) cc_final: 0.8443 (t) REVERT: P 297 GLN cc_start: 0.8339 (tt0) cc_final: 0.8025 (tm-30) REVERT: P 302 GLU cc_start: 0.8027 (tm-30) cc_final: 0.7799 (tm-30) REVERT: P 303 GLN cc_start: 0.7977 (mt0) cc_final: 0.7228 (mp10) REVERT: P 383 GLU cc_start: 0.8656 (mt-10) cc_final: 0.8019 (mp0) REVERT: P 402 LEU cc_start: 0.9121 (mm) cc_final: 0.8760 (mm) REVERT: Q 395 THR cc_start: 0.4435 (OUTLIER) cc_final: 0.4178 (p) REVERT: Q 402 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8719 (mm) REVERT: R 242 GLU cc_start: 0.8151 (mt-10) cc_final: 0.7838 (mt-10) REVERT: R 276 GLU cc_start: 0.8429 (mp0) cc_final: 0.7934 (mp0) REVERT: R 297 GLN cc_start: 0.8305 (tt0) cc_final: 0.7894 (tm-30) REVERT: R 359 GLN cc_start: 0.8130 (tt0) cc_final: 0.7297 (mp-120) REVERT: R 376 LYS cc_start: 0.8166 (OUTLIER) cc_final: 0.7752 (ttmm) REVERT: R 402 LEU cc_start: 0.9067 (mm) cc_final: 0.8733 (mm) REVERT: R 413 GLU cc_start: 0.8370 (tm-30) cc_final: 0.7940 (tm-30) REVERT: S 242 GLU cc_start: 0.8362 (mt-10) cc_final: 0.8136 (mt-10) REVERT: S 290 LYS cc_start: 0.8852 (tptp) cc_final: 0.8617 (tptp) REVERT: S 302 GLU cc_start: 0.7958 (tm-30) cc_final: 0.7711 (tm-30) REVERT: S 402 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8955 (mm) REVERT: T 297 GLN cc_start: 0.8351 (tt0) cc_final: 0.8068 (tm-30) REVERT: T 302 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7808 (tm-30) REVERT: T 359 GLN cc_start: 0.8096 (tt0) cc_final: 0.7333 (mp-120) REVERT: T 376 LYS cc_start: 0.8207 (ttpt) cc_final: 0.7978 (ttpt) REVERT: T 383 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8179 (mp0) REVERT: T 402 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8757 (mm) REVERT: T 413 GLU cc_start: 0.8411 (tm-30) cc_final: 0.8038 (tm-30) REVERT: T 429 THR cc_start: 0.8852 (t) cc_final: 0.8611 (p) REVERT: V 242 GLU cc_start: 0.8137 (mt-10) cc_final: 0.7889 (mt-10) REVERT: V 297 GLN cc_start: 0.8318 (tt0) cc_final: 0.7994 (tm-30) REVERT: V 356 ARG cc_start: 0.7697 (ppp80) cc_final: 0.7391 (ptp-170) REVERT: V 395 THR cc_start: 0.4334 (OUTLIER) cc_final: 0.4088 (p) REVERT: V 413 GLU cc_start: 0.8329 (tm-30) cc_final: 0.7913 (tm-30) REVERT: W 303 GLN cc_start: 0.7870 (mt0) cc_final: 0.7137 (mp10) REVERT: W 356 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.7384 (ttp-110) REVERT: W 402 LEU cc_start: 0.9032 (OUTLIER) cc_final: 0.8653 (mm) REVERT: W 413 GLU cc_start: 0.8301 (tm-30) cc_final: 0.8066 (tm-30) REVERT: X 242 GLU cc_start: 0.8390 (mt-10) cc_final: 0.8036 (mt-10) REVERT: X 275 LYS cc_start: 0.6922 (tttm) cc_final: 0.6513 (mtmm) REVERT: X 276 GLU cc_start: 0.8248 (mp0) cc_final: 0.8005 (mp0) REVERT: X 302 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7680 (tm-30) REVERT: X 303 GLN cc_start: 0.7394 (mp10) cc_final: 0.7164 (mp10) REVERT: X 356 ARG cc_start: 0.7567 (ppp80) cc_final: 0.7189 (ptp-170) REVERT: X 359 GLN cc_start: 0.8000 (tt0) cc_final: 0.7238 (mp-120) REVERT: X 402 LEU cc_start: 0.9059 (mm) cc_final: 0.8727 (mm) REVERT: Y 242 GLU cc_start: 0.8309 (mt-10) cc_final: 0.8076 (mt-10) REVERT: Y 276 GLU cc_start: 0.8329 (mp0) cc_final: 0.7867 (mp0) REVERT: Y 279 GLU cc_start: 0.8530 (mp0) cc_final: 0.7967 (mp0) REVERT: Y 297 GLN cc_start: 0.8333 (OUTLIER) cc_final: 0.7968 (tm-30) REVERT: Y 302 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7471 (tm-30) REVERT: Y 303 GLN cc_start: 0.7443 (OUTLIER) cc_final: 0.6963 (mp10) REVERT: Y 362 GLU cc_start: 0.7973 (tm-30) cc_final: 0.7772 (tm-30) REVERT: Y 395 THR cc_start: 0.4549 (OUTLIER) cc_final: 0.4204 (p) REVERT: Y 402 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8707 (mm) REVERT: Y 417 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7951 (ttm110) REVERT: Z 242 GLU cc_start: 0.8367 (mt-10) cc_final: 0.8080 (mt-10) REVERT: Z 276 GLU cc_start: 0.8231 (mp0) cc_final: 0.7797 (mp0) REVERT: Z 297 GLN cc_start: 0.8333 (tt0) cc_final: 0.7975 (tm-30) REVERT: Z 303 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.7000 (mp10) REVERT: Z 359 GLN cc_start: 0.8102 (tt0) cc_final: 0.7244 (mp-120) REVERT: Z 362 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7429 (tm-30) REVERT: Z 395 THR cc_start: 0.4373 (OUTLIER) cc_final: 0.4152 (p) REVERT: Z 402 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8722 (mm) REVERT: AA 279 GLU cc_start: 0.8344 (pm20) cc_final: 0.7845 (pm20) REVERT: AA 297 GLN cc_start: 0.8342 (tt0) cc_final: 0.8000 (tm-30) REVERT: AA 303 GLN cc_start: 0.7515 (OUTLIER) cc_final: 0.7095 (mp10) REVERT: AA 413 GLU cc_start: 0.8449 (tm-30) cc_final: 0.7942 (tm-30) REVERT: BA 242 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7542 (mt-10) REVERT: BA 275 LYS cc_start: 0.6736 (tttm) cc_final: 0.6228 (mtmm) REVERT: BA 297 GLN cc_start: 0.8316 (tm-30) cc_final: 0.7833 (tm-30) REVERT: BA 303 GLN cc_start: 0.7523 (OUTLIER) cc_final: 0.6941 (mp-120) REVERT: BA 395 THR cc_start: 0.4576 (OUTLIER) cc_final: 0.4245 (p) REVERT: BA 402 LEU cc_start: 0.8998 (mm) cc_final: 0.8675 (mm) REVERT: BA 424 ASP cc_start: 0.8854 (m-30) cc_final: 0.8593 (m-30) REVERT: CA 242 GLU cc_start: 0.8338 (mt-10) cc_final: 0.8086 (mt-10) REVERT: CA 303 GLN cc_start: 0.7891 (mt0) cc_final: 0.7217 (mp10) REVERT: CA 356 ARG cc_start: 0.7013 (ttp-110) cc_final: 0.6465 (ttm-80) REVERT: CA 362 GLU cc_start: 0.7921 (tm-30) cc_final: 0.7714 (tm-30) REVERT: CA 402 LEU cc_start: 0.8999 (mm) cc_final: 0.8637 (mm) REVERT: CA 413 GLU cc_start: 0.8464 (tm-30) cc_final: 0.7971 (tm-30) REVERT: DA 275 LYS cc_start: 0.6500 (tttm) cc_final: 0.6248 (mtmp) REVERT: DA 297 GLN cc_start: 0.8305 (tt0) cc_final: 0.7966 (tm-30) REVERT: DA 302 GLU cc_start: 0.8165 (tm-30) cc_final: 0.7748 (tm-30) REVERT: DA 356 ARG cc_start: 0.7641 (ppp80) cc_final: 0.7229 (ttp-110) REVERT: DA 402 LEU cc_start: 0.9086 (mm) cc_final: 0.8775 (mm) REVERT: EA 242 GLU cc_start: 0.8233 (mt-10) cc_final: 0.7938 (mt-10) REVERT: EA 290 LYS cc_start: 0.8945 (tptp) cc_final: 0.8560 (tppt) REVERT: EA 302 GLU cc_start: 0.8222 (tm-30) cc_final: 0.7828 (tm-30) REVERT: EA 395 THR cc_start: 0.4563 (OUTLIER) cc_final: 0.4137 (p) REVERT: EA 402 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8832 (mm) REVERT: FA 242 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8052 (mt-10) REVERT: FA 244 ARG cc_start: 0.8335 (tpp80) cc_final: 0.8111 (ttm-80) REVERT: FA 297 GLN cc_start: 0.8359 (tt0) cc_final: 0.8058 (tm-30) REVERT: FA 302 GLU cc_start: 0.8275 (tm-30) cc_final: 0.7811 (tm-30) REVERT: FA 395 THR cc_start: 0.4325 (OUTLIER) cc_final: 0.3951 (p) REVERT: FA 402 LEU cc_start: 0.9069 (mm) cc_final: 0.8709 (mm) REVERT: GA 302 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7813 (tm-30) REVERT: GA 303 GLN cc_start: 0.7498 (OUTLIER) cc_final: 0.7031 (mp-120) REVERT: GA 362 GLU cc_start: 0.8158 (tm-30) cc_final: 0.7638 (tm-30) REVERT: GA 395 THR cc_start: 0.4282 (OUTLIER) cc_final: 0.4054 (p) REVERT: GA 402 LEU cc_start: 0.9025 (mm) cc_final: 0.8664 (mm) REVERT: GA 413 GLU cc_start: 0.8524 (tm-30) cc_final: 0.8057 (tm-30) REVERT: HA 297 GLN cc_start: 0.8346 (tt0) cc_final: 0.8027 (tm-30) REVERT: HA 402 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8731 (mm) outliers start: 216 outliers final: 120 residues processed: 1144 average time/residue: 0.6368 time to fit residues: 838.0302 Evaluate side-chains 1133 residues out of total 4686 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 173 poor density : 960 time to evaluate : 0.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 262 VAL Chi-restraints excluded: chain A residue 267 THR Chi-restraints excluded: chain A residue 275 LYS Chi-restraints excluded: chain A residue 303 GLN Chi-restraints excluded: chain A residue 372 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 377 MET Chi-restraints excluded: chain A residue 402 LEU Chi-restraints excluded: chain A residue 418 GLU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 276 GLU Chi-restraints excluded: chain B residue 372 ILE Chi-restraints excluded: chain B residue 393 TYR Chi-restraints excluded: chain B residue 395 THR Chi-restraints excluded: chain B residue 410 LYS Chi-restraints excluded: chain C residue 262 VAL Chi-restraints excluded: chain C residue 267 THR Chi-restraints excluded: chain C residue 393 TYR Chi-restraints excluded: chain C residue 417 ARG Chi-restraints excluded: chain D residue 262 VAL Chi-restraints excluded: chain D residue 276 GLU Chi-restraints excluded: chain D residue 295 SER Chi-restraints excluded: chain D residue 402 LEU Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 289 SER Chi-restraints excluded: chain E residue 295 SER Chi-restraints excluded: chain E residue 375 THR Chi-restraints excluded: chain E residue 393 TYR Chi-restraints excluded: chain F residue 256 ILE Chi-restraints excluded: chain F residue 289 SER Chi-restraints excluded: chain F residue 295 SER Chi-restraints excluded: chain G residue 262 VAL Chi-restraints excluded: chain G residue 267 THR Chi-restraints excluded: chain G residue 295 SER Chi-restraints excluded: chain G residue 393 TYR Chi-restraints excluded: chain G residue 395 THR Chi-restraints excluded: chain G residue 417 ARG Chi-restraints excluded: chain H residue 262 VAL Chi-restraints excluded: chain H residue 266 VAL Chi-restraints excluded: chain H residue 303 GLN Chi-restraints excluded: chain H residue 372 ILE Chi-restraints excluded: chain H residue 393 TYR Chi-restraints excluded: chain H residue 395 THR Chi-restraints excluded: chain I residue 266 VAL Chi-restraints excluded: chain I residue 267 THR Chi-restraints excluded: chain I residue 295 SER Chi-restraints excluded: chain I residue 303 GLN Chi-restraints excluded: chain I residue 375 THR Chi-restraints excluded: chain I residue 402 LEU Chi-restraints excluded: chain J residue 262 VAL Chi-restraints excluded: chain J residue 267 THR Chi-restraints excluded: chain J residue 269 GLN Chi-restraints excluded: chain J residue 303 GLN Chi-restraints excluded: chain J residue 375 THR Chi-restraints excluded: chain J residue 393 TYR Chi-restraints excluded: chain J residue 395 THR Chi-restraints excluded: chain J residue 402 LEU Chi-restraints excluded: chain K residue 267 THR Chi-restraints excluded: chain K residue 303 GLN Chi-restraints excluded: chain K residue 372 ILE Chi-restraints excluded: chain K residue 375 THR Chi-restraints excluded: chain K residue 376 LYS Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 267 THR Chi-restraints excluded: chain L residue 295 SER Chi-restraints excluded: chain L residue 375 THR Chi-restraints excluded: chain M residue 256 ILE Chi-restraints excluded: chain M residue 262 VAL Chi-restraints excluded: chain M residue 267 THR Chi-restraints excluded: chain M residue 295 SER Chi-restraints excluded: chain M residue 372 ILE Chi-restraints excluded: chain M residue 375 THR Chi-restraints excluded: chain M residue 376 LYS Chi-restraints excluded: chain N residue 262 VAL Chi-restraints excluded: chain N residue 267 THR Chi-restraints excluded: chain N residue 295 SER Chi-restraints excluded: chain N residue 375 THR Chi-restraints excluded: chain N residue 395 THR Chi-restraints excluded: chain N residue 402 LEU Chi-restraints excluded: chain O residue 262 VAL Chi-restraints excluded: chain O residue 266 VAL Chi-restraints excluded: chain O residue 267 THR Chi-restraints excluded: chain O residue 375 THR Chi-restraints excluded: chain O residue 393 TYR Chi-restraints excluded: chain O residue 402 LEU Chi-restraints excluded: chain P residue 269 GLN Chi-restraints excluded: chain P residue 295 SER Chi-restraints excluded: chain P residue 375 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 295 SER Chi-restraints excluded: chain Q residue 375 THR Chi-restraints excluded: chain Q residue 393 TYR Chi-restraints excluded: chain Q residue 395 THR Chi-restraints excluded: chain Q residue 402 LEU Chi-restraints excluded: chain R residue 262 VAL Chi-restraints excluded: chain R residue 266 VAL Chi-restraints excluded: chain R residue 375 THR Chi-restraints excluded: chain R residue 376 LYS Chi-restraints excluded: chain R residue 393 TYR Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain R residue 410 LYS Chi-restraints excluded: chain S residue 375 THR Chi-restraints excluded: chain S residue 395 THR Chi-restraints excluded: chain S residue 402 LEU Chi-restraints excluded: chain T residue 262 VAL Chi-restraints excluded: chain T residue 267 THR Chi-restraints excluded: chain T residue 375 THR Chi-restraints excluded: chain T residue 393 TYR Chi-restraints excluded: chain T residue 402 LEU Chi-restraints excluded: chain V residue 262 VAL Chi-restraints excluded: chain V residue 267 THR Chi-restraints excluded: chain V residue 375 THR Chi-restraints excluded: chain V residue 393 TYR Chi-restraints excluded: chain V residue 395 THR Chi-restraints excluded: chain W residue 356 ARG Chi-restraints excluded: chain W residue 375 THR Chi-restraints excluded: chain W residue 402 LEU Chi-restraints excluded: chain X residue 262 VAL Chi-restraints excluded: chain X residue 293 LEU Chi-restraints excluded: chain Y residue 262 VAL Chi-restraints excluded: chain Y residue 267 THR Chi-restraints excluded: chain Y residue 297 GLN Chi-restraints excluded: chain Y residue 303 GLN Chi-restraints excluded: chain Y residue 395 THR Chi-restraints excluded: chain Y residue 402 LEU Chi-restraints excluded: chain Y residue 417 ARG Chi-restraints excluded: chain Z residue 262 VAL Chi-restraints excluded: chain Z residue 289 SER Chi-restraints excluded: chain Z residue 303 GLN Chi-restraints excluded: chain Z residue 375 THR Chi-restraints excluded: chain Z residue 393 TYR Chi-restraints excluded: chain Z residue 395 THR Chi-restraints excluded: chain Z residue 402 LEU Chi-restraints excluded: chain AA residue 242 GLU Chi-restraints excluded: chain AA residue 256 ILE Chi-restraints excluded: chain AA residue 267 THR Chi-restraints excluded: chain AA residue 303 GLN Chi-restraints excluded: chain AA residue 402 LEU Chi-restraints excluded: chain BA residue 262 VAL Chi-restraints excluded: chain BA residue 267 THR Chi-restraints excluded: chain BA residue 295 SER Chi-restraints excluded: chain BA residue 303 GLN Chi-restraints excluded: chain BA residue 372 ILE Chi-restraints excluded: chain BA residue 393 TYR Chi-restraints excluded: chain BA residue 395 THR Chi-restraints excluded: chain CA residue 262 VAL Chi-restraints excluded: chain CA residue 375 THR Chi-restraints excluded: chain DA residue 262 VAL Chi-restraints excluded: chain DA residue 372 ILE Chi-restraints excluded: chain DA residue 375 THR Chi-restraints excluded: chain DA residue 393 TYR Chi-restraints excluded: chain EA residue 256 ILE Chi-restraints excluded: chain EA residue 267 THR Chi-restraints excluded: chain EA residue 295 SER Chi-restraints excluded: chain EA residue 375 THR Chi-restraints excluded: chain EA residue 395 THR Chi-restraints excluded: chain EA residue 402 LEU Chi-restraints excluded: chain FA residue 262 VAL Chi-restraints excluded: chain FA residue 289 SER Chi-restraints excluded: chain FA residue 295 SER Chi-restraints excluded: chain FA residue 375 THR Chi-restraints excluded: chain FA residue 395 THR Chi-restraints excluded: chain GA residue 262 VAL Chi-restraints excluded: chain GA residue 267 THR Chi-restraints excluded: chain GA residue 303 GLN Chi-restraints excluded: chain GA residue 375 THR Chi-restraints excluded: chain GA residue 376 LYS Chi-restraints excluded: chain GA residue 393 TYR Chi-restraints excluded: chain GA residue 395 THR Chi-restraints excluded: chain HA residue 267 THR Chi-restraints excluded: chain HA residue 375 THR Chi-restraints excluded: chain HA residue 395 THR Chi-restraints excluded: chain HA residue 402 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 528 random chunks: chunk 373 optimal weight: 0.8980 chunk 447 optimal weight: 3.9990 chunk 455 optimal weight: 2.9990 chunk 120 optimal weight: 3.9990 chunk 458 optimal weight: 3.9990 chunk 223 optimal weight: 3.9990 chunk 204 optimal weight: 2.9990 chunk 207 optimal weight: 0.5980 chunk 80 optimal weight: 4.9990 chunk 513 optimal weight: 0.8980 chunk 142 optimal weight: 0.8980 overall best weight: 1.2582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 359 GLN M 277 GLN ** N 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 269 GLN BA 277 GLN ** CA 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.088376 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3330 r_free = 0.3330 target = 0.070481 restraints weight = 93281.959| |-----------------------------------------------------------------------------| r_work (start): 0.3324 rms_B_bonded: 3.34 r_work: 0.3218 rms_B_bonded: 3.38 restraints_weight: 0.5000 r_work (final): 0.3218 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7998 moved from start: 1.2688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 42108 Z= 0.179 Angle : 0.858 10.355 56925 Z= 0.445 Chirality : 0.044 0.170 6567 Planarity : 0.005 0.059 7689 Dihedral : 4.634 17.668 5841 Min Nonbonded Distance : 2.552 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.62 % Favored : 97.38 % Rotamer: Outliers : 4.47 % Allowed : 33.58 % Favored : 61.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.86 (0.12), residues: 5313 helix: 3.39 (0.12), residues: 1419 sheet: 1.34 (0.10), residues: 2607 loop : -1.66 (0.17), residues: 1287 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARGCA 356 TYR 0.016 0.001 TYREA 393 PHE 0.006 0.001 PHE E 422 HIS 0.002 0.001 HIS Z 281 Details of bonding type rmsd covalent geometry : bond 0.00438 (42108) covalent geometry : angle 0.85798 (56925) hydrogen bonds : bond 0.06068 ( 2277) hydrogen bonds : angle 4.51523 ( 6534) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 24668.89 seconds wall clock time: 416 minutes 39.98 seconds (24999.98 seconds total)