Starting phenix.real_space_refine on Tue Aug 26 15:57:04 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8z4d_39761/08_2025/8z4d_39761.cif Found real_map, /net/cci-nas-00/data/ceres_data/8z4d_39761/08_2025/8z4d_39761.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.33 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8z4d_39761/08_2025/8z4d_39761.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8z4d_39761/08_2025/8z4d_39761.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8z4d_39761/08_2025/8z4d_39761.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8z4d_39761/08_2025/8z4d_39761.map" } resolution = 3.33 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= 0.032 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 68 5.16 5 C 23902 2.51 5 N 7072 2.21 5 O 7820 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 136 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 38862 Number of models: 1 Model: "" Number of chains: 1 Chain: "1" Number of atoms: 1143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1143 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 3, 'TRANS': 140} Chain breaks: 2 Restraints were copied for chains: 2, 3, 4, 5, 6, 7, 8, 9, A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V, W, X, Y Time building chain proxies: 2.39, per 1000 atoms: 0.06 Number of scatterers: 38862 At special positions: 0 Unit cell: (251.94, 251.94, 99.18, 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 68 16.00 O 7820 8.00 N 7072 7.00 C 23902 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.41 Conformation dependent library (CDL) restraints added in 1.1 seconds Enol-peptide restraints added in 953.7 nanoseconds 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9316 Finding SS restraints... Secondary structure from input PDB file: 68 helices and 36 sheets defined 33.4% alpha, 38.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.67 Creating SS restraints... Processing helix chain '1' and resid 255 through 286 removed outlier: 3.991A pdb=" N ARG 1 259 " --> pdb=" O ALA 1 255 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG 1 260 " --> pdb=" O SER 1 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS 1 261 " --> pdb=" O ALA 1 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP 1 278 " --> pdb=" O ARG 1 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU 1 282 " --> pdb=" O ASP 1 278 " (cutoff:3.500A) Proline residue: 1 283 - end of helix Processing helix chain '1' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY 1 432 " --> pdb=" O GLN 1 428 " (cutoff:3.500A) Processing helix chain '2' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG 2 260 " --> pdb=" O SER 2 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 2 261 " --> pdb=" O ALA 2 257 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASP 2 278 " --> pdb=" O ARG 2 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU 2 282 " --> pdb=" O ASP 2 278 " (cutoff:3.500A) Proline residue: 2 283 - end of helix Processing helix chain '2' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY 2 432 " --> pdb=" O GLN 2 428 " (cutoff:3.500A) Processing helix chain '3' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG 3 260 " --> pdb=" O SER 3 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 3 261 " --> pdb=" O ALA 3 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP 3 278 " --> pdb=" O ARG 3 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU 3 282 " --> pdb=" O ASP 3 278 " (cutoff:3.500A) Proline residue: 3 283 - end of helix Processing helix chain '3' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY 3 432 " --> pdb=" O GLN 3 428 " (cutoff:3.500A) Processing helix chain '4' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG 4 260 " --> pdb=" O SER 4 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 4 261 " --> pdb=" O ALA 4 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP 4 278 " --> pdb=" O ARG 4 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU 4 282 " --> pdb=" O ASP 4 278 " (cutoff:3.500A) Proline residue: 4 283 - end of helix Processing helix chain '4' and resid 419 through 435 removed outlier: 3.633A pdb=" N GLY 4 432 " --> pdb=" O GLN 4 428 " (cutoff:3.500A) Processing helix chain '5' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG 5 260 " --> pdb=" O SER 5 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 5 261 " --> pdb=" O ALA 5 257 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASP 5 278 " --> pdb=" O ARG 5 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU 5 282 " --> pdb=" O ASP 5 278 " (cutoff:3.500A) Proline residue: 5 283 - end of helix Processing helix chain '5' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY 5 432 " --> pdb=" O GLN 5 428 " (cutoff:3.500A) Processing helix chain '6' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG 6 260 " --> pdb=" O SER 6 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 6 261 " --> pdb=" O ALA 6 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP 6 278 " --> pdb=" O ARG 6 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU 6 282 " --> pdb=" O ASP 6 278 " (cutoff:3.500A) Proline residue: 6 283 - end of helix Processing helix chain '6' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY 6 432 " --> pdb=" O GLN 6 428 " (cutoff:3.500A) Processing helix chain '7' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG 7 260 " --> pdb=" O SER 7 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS 7 261 " --> pdb=" O ALA 7 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP 7 278 " --> pdb=" O ARG 7 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU 7 282 " --> pdb=" O ASP 7 278 " (cutoff:3.500A) Proline residue: 7 283 - end of helix Processing helix chain '7' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY 7 432 " --> pdb=" O GLN 7 428 " (cutoff:3.500A) Processing helix chain '8' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG 8 260 " --> pdb=" O SER 8 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 8 261 " --> pdb=" O ALA 8 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP 8 278 " --> pdb=" O ARG 8 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU 8 282 " --> pdb=" O ASP 8 278 " (cutoff:3.500A) Proline residue: 8 283 - end of helix Processing helix chain '8' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY 8 432 " --> pdb=" O GLN 8 428 " (cutoff:3.500A) Processing helix chain '9' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG 9 260 " --> pdb=" O SER 9 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS 9 261 " --> pdb=" O ALA 9 257 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASP 9 278 " --> pdb=" O ARG 9 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU 9 282 " --> pdb=" O ASP 9 278 " (cutoff:3.500A) Proline residue: 9 283 - end of helix Processing helix chain '9' and resid 419 through 435 removed outlier: 3.633A pdb=" N GLY 9 432 " --> pdb=" O GLN 9 428 " (cutoff:3.500A) Processing helix chain 'A' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG A 260 " --> pdb=" O SER A 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS A 261 " --> pdb=" O ALA A 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP A 278 " --> pdb=" O ARG A 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU A 282 " --> pdb=" O ASP A 278 " (cutoff:3.500A) Proline residue: A 283 - end of helix Processing helix chain 'A' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY A 432 " --> pdb=" O GLN A 428 " (cutoff:3.500A) Processing helix chain 'B' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG B 260 " --> pdb=" O SER B 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS B 261 " --> pdb=" O ALA B 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP B 278 " --> pdb=" O ARG B 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU B 282 " --> pdb=" O ASP B 278 " (cutoff:3.500A) Proline residue: B 283 - end of helix Processing helix chain 'B' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY B 432 " --> pdb=" O GLN B 428 " (cutoff:3.500A) Processing helix chain 'C' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG C 260 " --> pdb=" O SER C 256 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LYS C 261 " --> pdb=" O ALA C 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP C 278 " --> pdb=" O ARG C 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU C 282 " --> pdb=" O ASP C 278 " (cutoff:3.500A) Proline residue: C 283 - end of helix Processing helix chain 'C' and resid 419 through 435 removed outlier: 3.633A pdb=" N GLY C 432 " --> pdb=" O GLN C 428 " (cutoff:3.500A) Processing helix chain 'D' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG D 260 " --> pdb=" O SER D 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS D 261 " --> pdb=" O ALA D 257 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP D 278 " --> pdb=" O ARG D 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU D 282 " --> pdb=" O ASP D 278 " (cutoff:3.500A) Proline residue: D 283 - end of helix Processing helix chain 'D' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY D 432 " --> pdb=" O GLN D 428 " (cutoff:3.500A) Processing helix chain 'E' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG E 260 " --> pdb=" O SER E 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS E 261 " --> pdb=" O ALA E 257 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP E 278 " --> pdb=" O ARG E 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU E 282 " --> pdb=" O ASP E 278 " (cutoff:3.500A) Proline residue: E 283 - end of helix Processing helix chain 'E' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY E 432 " --> pdb=" O GLN E 428 " (cutoff:3.500A) Processing helix chain 'F' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG F 260 " --> pdb=" O SER F 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS F 261 " --> pdb=" O ALA F 257 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP F 278 " --> pdb=" O ARG F 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU F 282 " --> pdb=" O ASP F 278 " (cutoff:3.500A) Proline residue: F 283 - end of helix Processing helix chain 'F' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY F 432 " --> pdb=" O GLN F 428 " (cutoff:3.500A) Processing helix chain 'G' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG G 260 " --> pdb=" O SER G 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS G 261 " --> pdb=" O ALA G 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP G 278 " --> pdb=" O ARG G 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU G 282 " --> pdb=" O ASP G 278 " (cutoff:3.500A) Proline residue: G 283 - end of helix Processing helix chain 'G' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY G 432 " --> pdb=" O GLN G 428 " (cutoff:3.500A) Processing helix chain 'H' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG H 260 " --> pdb=" O SER H 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS H 261 " --> pdb=" O ALA H 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP H 278 " --> pdb=" O ARG H 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU H 282 " --> pdb=" O ASP H 278 " (cutoff:3.500A) Proline residue: H 283 - end of helix Processing helix chain 'H' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY H 432 " --> pdb=" O GLN H 428 " (cutoff:3.500A) Processing helix chain 'I' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG I 260 " --> pdb=" O SER I 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS I 261 " --> pdb=" O ALA I 257 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP I 278 " --> pdb=" O ARG I 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU I 282 " --> pdb=" O ASP I 278 " (cutoff:3.500A) Proline residue: I 283 - end of helix Processing helix chain 'I' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY I 432 " --> pdb=" O GLN I 428 " (cutoff:3.500A) Processing helix chain 'J' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG J 260 " --> pdb=" O SER J 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS J 261 " --> pdb=" O ALA J 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP J 278 " --> pdb=" O ARG J 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU J 282 " --> pdb=" O ASP J 278 " (cutoff:3.500A) Proline residue: J 283 - end of helix Processing helix chain 'J' and resid 419 through 435 removed outlier: 3.633A pdb=" N GLY J 432 " --> pdb=" O GLN J 428 " (cutoff:3.500A) Processing helix chain 'K' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG K 260 " --> pdb=" O SER K 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS K 261 " --> pdb=" O ALA K 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP K 278 " --> pdb=" O ARG K 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU K 282 " --> pdb=" O ASP K 278 " (cutoff:3.500A) Proline residue: K 283 - end of helix Processing helix chain 'K' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY K 432 " --> pdb=" O GLN K 428 " (cutoff:3.500A) Processing helix chain 'L' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG L 260 " --> pdb=" O SER L 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS L 261 " --> pdb=" O ALA L 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP L 278 " --> pdb=" O ARG L 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU L 282 " --> pdb=" O ASP L 278 " (cutoff:3.500A) Proline residue: L 283 - end of helix Processing helix chain 'L' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY L 432 " --> pdb=" O GLN L 428 " (cutoff:3.500A) Processing helix chain 'M' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG M 260 " --> pdb=" O SER M 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS M 261 " --> pdb=" O ALA M 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP M 278 " --> pdb=" O ARG M 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU M 282 " --> pdb=" O ASP M 278 " (cutoff:3.500A) Proline residue: M 283 - end of helix Processing helix chain 'M' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY M 432 " --> pdb=" O GLN M 428 " (cutoff:3.500A) Processing helix chain 'N' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG N 260 " --> pdb=" O SER N 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS N 261 " --> pdb=" O ALA N 257 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP N 278 " --> pdb=" O ARG N 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU N 282 " --> pdb=" O ASP N 278 " (cutoff:3.500A) Proline residue: N 283 - end of helix Processing helix chain 'N' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY N 432 " --> pdb=" O GLN N 428 " (cutoff:3.500A) Processing helix chain 'O' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG O 260 " --> pdb=" O SER O 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS O 261 " --> pdb=" O ALA O 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP O 278 " --> pdb=" O ARG O 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU O 282 " --> pdb=" O ASP O 278 " (cutoff:3.500A) Proline residue: O 283 - end of helix Processing helix chain 'O' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY O 432 " --> pdb=" O GLN O 428 " (cutoff:3.500A) Processing helix chain 'P' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG P 260 " --> pdb=" O SER P 256 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS P 261 " --> pdb=" O ALA P 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP P 278 " --> pdb=" O ARG P 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU P 282 " --> pdb=" O ASP P 278 " (cutoff:3.500A) Proline residue: P 283 - end of helix Processing helix chain 'P' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY P 432 " --> pdb=" O GLN P 428 " (cutoff:3.500A) Processing helix chain 'Q' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG Q 260 " --> pdb=" O SER Q 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS Q 261 " --> pdb=" O ALA Q 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP Q 278 " --> pdb=" O ARG Q 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU Q 282 " --> pdb=" O ASP Q 278 " (cutoff:3.500A) Proline residue: Q 283 - end of helix Processing helix chain 'Q' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY Q 432 " --> pdb=" O GLN Q 428 " (cutoff:3.500A) Processing helix chain 'R' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG R 260 " --> pdb=" O SER R 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS R 261 " --> pdb=" O ALA R 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP R 278 " --> pdb=" O ARG R 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU R 282 " --> pdb=" O ASP R 278 " (cutoff:3.500A) Proline residue: R 283 - end of helix Processing helix chain 'R' and resid 419 through 435 removed outlier: 3.633A pdb=" N GLY R 432 " --> pdb=" O GLN R 428 " (cutoff:3.500A) Processing helix chain 'S' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG S 260 " --> pdb=" O SER S 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS S 261 " --> pdb=" O ALA S 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP S 278 " --> pdb=" O ARG S 274 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU S 282 " --> pdb=" O ASP S 278 " (cutoff:3.500A) Proline residue: S 283 - end of helix Processing helix chain 'S' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY S 432 " --> pdb=" O GLN S 428 " (cutoff:3.500A) Processing helix chain 'T' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG T 260 " --> pdb=" O SER T 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS T 261 " --> pdb=" O ALA T 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP T 278 " --> pdb=" O ARG T 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU T 282 " --> pdb=" O ASP T 278 " (cutoff:3.500A) Proline residue: T 283 - end of helix Processing helix chain 'T' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY T 432 " --> pdb=" O GLN T 428 " (cutoff:3.500A) Processing helix chain 'U' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG U 260 " --> pdb=" O SER U 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS U 261 " --> pdb=" O ALA U 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP U 278 " --> pdb=" O ARG U 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU U 282 " --> pdb=" O ASP U 278 " (cutoff:3.500A) Proline residue: U 283 - end of helix Processing helix chain 'U' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY U 432 " --> pdb=" O GLN U 428 " (cutoff:3.500A) Processing helix chain 'V' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG V 260 " --> pdb=" O SER V 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS V 261 " --> pdb=" O ALA V 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP V 278 " --> pdb=" O ARG V 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU V 282 " --> pdb=" O ASP V 278 " (cutoff:3.500A) Proline residue: V 283 - end of helix Processing helix chain 'V' and resid 419 through 435 removed outlier: 3.631A pdb=" N GLY V 432 " --> pdb=" O GLN V 428 " (cutoff:3.500A) Processing helix chain 'W' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG W 260 " --> pdb=" O SER W 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS W 261 " --> pdb=" O ALA W 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP W 278 " --> pdb=" O ARG W 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU W 282 " --> pdb=" O ASP W 278 " (cutoff:3.500A) Proline residue: W 283 - end of helix Processing helix chain 'W' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY W 432 " --> pdb=" O GLN W 428 " (cutoff:3.500A) Processing helix chain 'X' and resid 256 through 286 removed outlier: 3.505A pdb=" N ARG X 260 " --> pdb=" O SER X 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS X 261 " --> pdb=" O ALA X 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP X 278 " --> pdb=" O ARG X 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU X 282 " --> pdb=" O ASP X 278 " (cutoff:3.500A) Proline residue: X 283 - end of helix Processing helix chain 'X' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY X 432 " --> pdb=" O GLN X 428 " (cutoff:3.500A) Processing helix chain 'Y' and resid 256 through 286 removed outlier: 3.506A pdb=" N ARG Y 260 " --> pdb=" O SER Y 256 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N LYS Y 261 " --> pdb=" O ALA Y 257 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ASP Y 278 " --> pdb=" O ARG Y 274 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU Y 282 " --> pdb=" O ASP Y 278 " (cutoff:3.500A) Proline residue: Y 283 - end of helix Processing helix chain 'Y' and resid 419 through 435 removed outlier: 3.632A pdb=" N GLY Y 432 " --> pdb=" O GLN Y 428 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '1' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR 1 291 " --> pdb=" O VAL 1 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL 1 398 " --> pdb=" O THR 1 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 1 293 " --> pdb=" O VAL 1 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 1 396 " --> pdb=" O GLN 1 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP 1 295 " --> pdb=" O GLN 1 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN 1 394 " --> pdb=" O ASP 1 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 1 297 " --> pdb=" O ALA 1 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU 1 443 " --> pdb=" O ALA 1 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN 1 394 " --> pdb=" O LEU 1 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 1 445 " --> pdb=" O GLN 1 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 1 396 " --> pdb=" O ASN 1 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 1 447 " --> pdb=" O VAL 1 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 1 398 " --> pdb=" O LEU 1 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL 1 449 " --> pdb=" O VAL 1 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE 1 400 " --> pdb=" O VAL 1 449 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain '1' and resid 302 through 310 removed outlier: 3.543A pdb=" N THR 1 379 " --> pdb=" O LYS 2 308 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR 2 379 " --> pdb=" O LYS 3 308 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR 3 379 " --> pdb=" O LYS 4 308 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR 4 379 " --> pdb=" O LYS 5 308 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR 5 379 " --> pdb=" O LYS 6 308 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR 6 379 " --> pdb=" O LYS 7 308 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR 7 379 " --> pdb=" O LYS 8 308 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR 8 379 " --> pdb=" O LYS 9 308 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N THR 9 379 " --> pdb=" O LYS A 308 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR A 379 " --> pdb=" O LYS B 308 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR B 379 " --> pdb=" O LYS C 308 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR C 379 " --> pdb=" O LYS D 308 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N THR D 379 " --> pdb=" O LYS E 308 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N THR E 379 " --> pdb=" O LYS F 308 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR F 379 " --> pdb=" O LYS G 308 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR G 379 " --> pdb=" O LYS H 308 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N THR H 379 " --> pdb=" O LYS I 308 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N THR I 379 " --> pdb=" O LYS J 308 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N THR J 379 " --> pdb=" O LYS K 308 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N THR K 379 " --> pdb=" O LYS L 308 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR L 379 " --> pdb=" O LYS M 308 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N THR M 379 " --> pdb=" O LYS N 308 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N THR N 379 " --> pdb=" O LYS O 308 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N THR O 379 " --> pdb=" O LYS P 308 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR P 379 " --> pdb=" O LYS Q 308 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N THR Q 379 " --> pdb=" O LYS R 308 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N THR R 379 " --> pdb=" O LYS S 308 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR S 379 " --> pdb=" O LYS T 308 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR T 379 " --> pdb=" O LYS U 308 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N THR U 379 " --> pdb=" O LYS V 308 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR V 379 " --> pdb=" O LYS W 308 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR W 379 " --> pdb=" O LYS X 308 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N THR X 379 " --> pdb=" O LYS Y 308 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N THR Y 379 " --> pdb=" O LYS 1 308 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 316 through 325 removed outlier: 5.563A pdb=" N THR 1 317 " --> pdb=" O GLU 1 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU 1 376 " --> pdb=" O THR 1 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 1 319 " --> pdb=" O ASN 1 374 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N LYS 1 369 " --> pdb=" O GLU Y 324 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLU Y 320 " --> pdb=" O ARG 1 373 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N ARG Y 318 " --> pdb=" O PHE 1 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR Y 317 " --> pdb=" O GLU Y 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU Y 376 " --> pdb=" O THR Y 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER Y 319 " --> pdb=" O ASN Y 374 " (cutoff:3.500A) removed outlier: 4.217A pdb=" N LYS Y 369 " --> pdb=" O GLU X 324 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU X 320 " --> pdb=" O ARG Y 373 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N ARG X 318 " --> pdb=" O PHE Y 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR X 317 " --> pdb=" O GLU X 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU X 376 " --> pdb=" O THR X 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER X 319 " --> pdb=" O ASN X 374 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N LYS X 369 " --> pdb=" O GLU W 324 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLU W 320 " --> pdb=" O ARG X 373 " (cutoff:3.500A) removed outlier: 6.124A pdb=" N ARG W 318 " --> pdb=" O PHE X 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR W 317 " --> pdb=" O GLU W 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU W 376 " --> pdb=" O THR W 317 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER W 319 " --> pdb=" O ASN W 374 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N LYS W 369 " --> pdb=" O GLU V 324 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU V 320 " --> pdb=" O ARG W 373 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N ARG V 318 " --> pdb=" O PHE W 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR V 317 " --> pdb=" O GLU V 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU V 376 " --> pdb=" O THR V 317 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER V 319 " --> pdb=" O ASN V 374 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N LYS V 369 " --> pdb=" O GLU U 324 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ARG U 318 " --> pdb=" O PHE V 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR U 317 " --> pdb=" O GLU U 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU U 376 " --> pdb=" O THR U 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER U 319 " --> pdb=" O ASN U 374 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N LYS U 369 " --> pdb=" O GLU T 324 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLU T 320 " --> pdb=" O ARG U 373 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N ARG T 318 " --> pdb=" O PHE U 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR T 317 " --> pdb=" O GLU T 376 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N GLU T 376 " --> pdb=" O THR T 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER T 319 " --> pdb=" O ASN T 374 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LYS T 369 " --> pdb=" O GLU S 324 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU S 320 " --> pdb=" O ARG T 373 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N ARG S 318 " --> pdb=" O PHE T 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR S 317 " --> pdb=" O GLU S 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU S 376 " --> pdb=" O THR S 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER S 319 " --> pdb=" O ASN S 374 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N LYS S 369 " --> pdb=" O GLU R 324 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLU R 320 " --> pdb=" O ARG S 373 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ARG R 318 " --> pdb=" O PHE S 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR R 317 " --> pdb=" O GLU R 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU R 376 " --> pdb=" O THR R 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER R 319 " --> pdb=" O ASN R 374 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N LYS R 369 " --> pdb=" O GLU Q 324 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU Q 320 " --> pdb=" O ARG R 373 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ARG Q 318 " --> pdb=" O PHE R 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR Q 317 " --> pdb=" O GLU Q 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU Q 376 " --> pdb=" O THR Q 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER Q 319 " --> pdb=" O ASN Q 374 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N LYS Q 369 " --> pdb=" O GLU P 324 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU P 320 " --> pdb=" O ARG Q 373 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N ARG P 318 " --> pdb=" O PHE Q 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR P 317 " --> pdb=" O GLU P 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU P 376 " --> pdb=" O THR P 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER P 319 " --> pdb=" O ASN P 374 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N LYS P 369 " --> pdb=" O GLU O 324 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ARG O 318 " --> pdb=" O PHE P 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR O 317 " --> pdb=" O GLU O 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU O 376 " --> pdb=" O THR O 317 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N SER O 319 " --> pdb=" O ASN O 374 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N LYS O 369 " --> pdb=" O GLU N 324 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLU N 320 " --> pdb=" O ARG O 373 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N ARG N 318 " --> pdb=" O PHE O 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR N 317 " --> pdb=" O GLU N 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU N 376 " --> pdb=" O THR N 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER N 319 " --> pdb=" O ASN N 374 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS N 369 " --> pdb=" O GLU M 324 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLU M 320 " --> pdb=" O ARG N 373 " (cutoff:3.500A) removed outlier: 6.112A pdb=" N ARG M 318 " --> pdb=" O PHE N 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR M 317 " --> pdb=" O GLU M 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU M 376 " --> pdb=" O THR M 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER M 319 " --> pdb=" O ASN M 374 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LYS M 369 " --> pdb=" O GLU L 324 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU L 320 " --> pdb=" O ARG M 373 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N ARG L 318 " --> pdb=" O PHE M 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR L 317 " --> pdb=" O GLU L 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU L 376 " --> pdb=" O THR L 317 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER L 319 " --> pdb=" O ASN L 374 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N LYS L 369 " --> pdb=" O GLU K 324 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU K 320 " --> pdb=" O ARG L 373 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N ARG K 318 " --> pdb=" O PHE L 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR K 317 " --> pdb=" O GLU K 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU K 376 " --> pdb=" O THR K 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER K 319 " --> pdb=" O ASN K 374 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N LYS K 369 " --> pdb=" O GLU J 324 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N ARG J 318 " --> pdb=" O PHE K 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR J 317 " --> pdb=" O GLU J 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU J 376 " --> pdb=" O THR J 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER J 319 " --> pdb=" O ASN J 374 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N LYS J 369 " --> pdb=" O GLU I 324 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLU I 320 " --> pdb=" O ARG J 373 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N ARG I 318 " --> pdb=" O PHE J 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR I 317 " --> pdb=" O GLU I 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU I 376 " --> pdb=" O THR I 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER I 319 " --> pdb=" O ASN I 374 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LYS I 369 " --> pdb=" O GLU H 324 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU H 320 " --> pdb=" O ARG I 373 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N ARG H 318 " --> pdb=" O PHE I 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR H 317 " --> pdb=" O GLU H 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU H 376 " --> pdb=" O THR H 317 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER H 319 " --> pdb=" O ASN H 374 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LYS H 369 " --> pdb=" O GLU G 324 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLU G 320 " --> pdb=" O ARG H 373 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N ARG G 318 " --> pdb=" O PHE H 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR G 317 " --> pdb=" O GLU G 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU G 376 " --> pdb=" O THR G 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER G 319 " --> pdb=" O ASN G 374 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N LYS G 369 " --> pdb=" O GLU F 324 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N GLU F 320 " --> pdb=" O ARG G 373 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N ARG F 318 " --> pdb=" O PHE G 375 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N THR F 317 " --> pdb=" O GLU F 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU F 376 " --> pdb=" O THR F 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER F 319 " --> pdb=" O ASN F 374 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LYS F 369 " --> pdb=" O GLU E 324 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU E 320 " --> pdb=" O ARG F 373 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N ARG E 318 " --> pdb=" O PHE F 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR E 317 " --> pdb=" O GLU E 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU E 376 " --> pdb=" O THR E 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER E 319 " --> pdb=" O ASN E 374 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LYS E 369 " --> pdb=" O GLU D 324 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU D 320 " --> pdb=" O ARG E 373 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N ARG D 318 " --> pdb=" O PHE E 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR D 317 " --> pdb=" O GLU D 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU D 376 " --> pdb=" O THR D 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER D 319 " --> pdb=" O ASN D 374 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LYS D 369 " --> pdb=" O GLU C 324 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N GLU C 320 " --> pdb=" O ARG D 373 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N ARG C 318 " --> pdb=" O PHE D 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR C 317 " --> pdb=" O GLU C 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU C 376 " --> pdb=" O THR C 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER C 319 " --> pdb=" O ASN C 374 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N LYS C 369 " --> pdb=" O GLU B 324 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLU B 320 " --> pdb=" O ARG C 373 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N ARG B 318 " --> pdb=" O PHE C 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR B 317 " --> pdb=" O GLU B 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU B 376 " --> pdb=" O THR B 317 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER B 319 " --> pdb=" O ASN B 374 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N LYS B 369 " --> pdb=" O GLU A 324 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLU A 320 " --> pdb=" O ARG B 373 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N ARG A 318 " --> pdb=" O PHE B 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR A 317 " --> pdb=" O GLU A 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU A 376 " --> pdb=" O THR A 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER A 319 " --> pdb=" O ASN A 374 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N LYS A 369 " --> pdb=" O GLU 9 324 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU 9 320 " --> pdb=" O ARG A 373 " (cutoff:3.500A) removed outlier: 6.116A pdb=" N ARG 9 318 " --> pdb=" O PHE A 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR 9 317 " --> pdb=" O GLU 9 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU 9 376 " --> pdb=" O THR 9 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 9 319 " --> pdb=" O ASN 9 374 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N LYS 9 369 " --> pdb=" O GLU 8 324 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLU 8 320 " --> pdb=" O ARG 9 373 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N ARG 8 318 " --> pdb=" O PHE 9 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR 8 317 " --> pdb=" O GLU 8 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU 8 376 " --> pdb=" O THR 8 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 8 319 " --> pdb=" O ASN 8 374 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LYS 8 369 " --> pdb=" O GLU 7 324 " (cutoff:3.500A) removed outlier: 6.075A pdb=" N ARG 7 318 " --> pdb=" O PHE 8 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR 7 317 " --> pdb=" O GLU 7 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU 7 376 " --> pdb=" O THR 7 317 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N SER 7 319 " --> pdb=" O ASN 7 374 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N LYS 7 369 " --> pdb=" O GLU 6 324 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU 6 320 " --> pdb=" O ARG 7 373 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N ARG 6 318 " --> pdb=" O PHE 7 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR 6 317 " --> pdb=" O GLU 6 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU 6 376 " --> pdb=" O THR 6 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 6 319 " --> pdb=" O ASN 6 374 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N LYS 6 369 " --> pdb=" O GLU 5 324 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLU 5 320 " --> pdb=" O ARG 6 373 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N ARG 5 318 " --> pdb=" O PHE 6 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR 5 317 " --> pdb=" O GLU 5 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU 5 376 " --> pdb=" O THR 5 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 5 319 " --> pdb=" O ASN 5 374 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N LYS 5 369 " --> pdb=" O GLU 4 324 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU 4 320 " --> pdb=" O ARG 5 373 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N ARG 4 318 " --> pdb=" O PHE 5 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR 4 317 " --> pdb=" O GLU 4 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU 4 376 " --> pdb=" O THR 4 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 4 319 " --> pdb=" O ASN 4 374 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N LYS 4 369 " --> pdb=" O GLU 3 324 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU 3 320 " --> pdb=" O ARG 4 373 " (cutoff:3.500A) removed outlier: 6.103A pdb=" N ARG 3 318 " --> pdb=" O PHE 4 375 " (cutoff:3.500A) removed outlier: 5.563A pdb=" N THR 3 317 " --> pdb=" O GLU 3 376 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N GLU 3 376 " --> pdb=" O THR 3 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 3 319 " --> pdb=" O ASN 3 374 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N LYS 3 369 " --> pdb=" O GLU 2 324 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU 2 320 " --> pdb=" O ARG 3 373 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N ARG 2 318 " --> pdb=" O PHE 3 375 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N THR 2 317 " --> pdb=" O GLU 2 376 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N GLU 2 376 " --> pdb=" O THR 2 317 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER 2 319 " --> pdb=" O ASN 2 374 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N LYS 2 369 " --> pdb=" O GLU 1 324 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLU 1 320 " --> pdb=" O ARG 2 373 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N ARG 1 318 " --> pdb=" O PHE 2 375 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '2' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR 2 291 " --> pdb=" O VAL 2 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL 2 398 " --> pdb=" O THR 2 291 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N GLN 2 293 " --> pdb=" O VAL 2 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 2 396 " --> pdb=" O GLN 2 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP 2 295 " --> pdb=" O GLN 2 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN 2 394 " --> pdb=" O ASP 2 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 2 297 " --> pdb=" O ALA 2 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU 2 443 " --> pdb=" O ALA 2 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN 2 394 " --> pdb=" O LEU 2 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 2 445 " --> pdb=" O GLN 2 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 2 396 " --> pdb=" O ASN 2 445 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N LEU 2 447 " --> pdb=" O VAL 2 396 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N VAL 2 398 " --> pdb=" O LEU 2 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL 2 449 " --> pdb=" O VAL 2 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE 2 400 " --> pdb=" O VAL 2 449 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '3' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR 3 291 " --> pdb=" O VAL 3 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL 3 398 " --> pdb=" O THR 3 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 3 293 " --> pdb=" O VAL 3 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 3 396 " --> pdb=" O GLN 3 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP 3 295 " --> pdb=" O GLN 3 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN 3 394 " --> pdb=" O ASP 3 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 3 297 " --> pdb=" O ALA 3 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU 3 443 " --> pdb=" O ALA 3 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN 3 394 " --> pdb=" O LEU 3 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 3 445 " --> pdb=" O GLN 3 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 3 396 " --> pdb=" O ASN 3 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 3 447 " --> pdb=" O VAL 3 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 3 398 " --> pdb=" O LEU 3 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL 3 449 " --> pdb=" O VAL 3 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE 3 400 " --> pdb=" O VAL 3 449 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '4' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR 4 291 " --> pdb=" O VAL 4 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL 4 398 " --> pdb=" O THR 4 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 4 293 " --> pdb=" O VAL 4 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 4 396 " --> pdb=" O GLN 4 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP 4 295 " --> pdb=" O GLN 4 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN 4 394 " --> pdb=" O ASP 4 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 4 297 " --> pdb=" O ALA 4 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU 4 443 " --> pdb=" O ALA 4 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN 4 394 " --> pdb=" O LEU 4 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 4 445 " --> pdb=" O GLN 4 394 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N VAL 4 396 " --> pdb=" O ASN 4 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 4 447 " --> pdb=" O VAL 4 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 4 398 " --> pdb=" O LEU 4 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL 4 449 " --> pdb=" O VAL 4 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE 4 400 " --> pdb=" O VAL 4 449 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain '5' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR 5 291 " --> pdb=" O VAL 5 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL 5 398 " --> pdb=" O THR 5 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 5 293 " --> pdb=" O VAL 5 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 5 396 " --> pdb=" O GLN 5 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP 5 295 " --> pdb=" O GLN 5 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN 5 394 " --> pdb=" O ASP 5 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 5 297 " --> pdb=" O ALA 5 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU 5 443 " --> pdb=" O ALA 5 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN 5 394 " --> pdb=" O LEU 5 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN 5 445 " --> pdb=" O GLN 5 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 5 396 " --> pdb=" O ASN 5 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 5 447 " --> pdb=" O VAL 5 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 5 398 " --> pdb=" O LEU 5 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL 5 449 " --> pdb=" O VAL 5 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE 5 400 " --> pdb=" O VAL 5 449 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '6' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR 6 291 " --> pdb=" O VAL 6 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL 6 398 " --> pdb=" O THR 6 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 6 293 " --> pdb=" O VAL 6 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 6 396 " --> pdb=" O GLN 6 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP 6 295 " --> pdb=" O GLN 6 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN 6 394 " --> pdb=" O ASP 6 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 6 297 " --> pdb=" O ALA 6 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU 6 443 " --> pdb=" O ALA 6 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN 6 394 " --> pdb=" O LEU 6 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 6 445 " --> pdb=" O GLN 6 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 6 396 " --> pdb=" O ASN 6 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 6 447 " --> pdb=" O VAL 6 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 6 398 " --> pdb=" O LEU 6 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL 6 449 " --> pdb=" O VAL 6 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE 6 400 " --> pdb=" O VAL 6 449 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '7' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR 7 291 " --> pdb=" O VAL 7 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL 7 398 " --> pdb=" O THR 7 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 7 293 " --> pdb=" O VAL 7 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL 7 396 " --> pdb=" O GLN 7 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP 7 295 " --> pdb=" O GLN 7 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN 7 394 " --> pdb=" O ASP 7 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 7 297 " --> pdb=" O ALA 7 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU 7 443 " --> pdb=" O ALA 7 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN 7 394 " --> pdb=" O LEU 7 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 7 445 " --> pdb=" O GLN 7 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 7 396 " --> pdb=" O ASN 7 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 7 447 " --> pdb=" O VAL 7 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 7 398 " --> pdb=" O LEU 7 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL 7 449 " --> pdb=" O VAL 7 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE 7 400 " --> pdb=" O VAL 7 449 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '8' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR 8 291 " --> pdb=" O VAL 8 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL 8 398 " --> pdb=" O THR 8 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 8 293 " --> pdb=" O VAL 8 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 8 396 " --> pdb=" O GLN 8 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP 8 295 " --> pdb=" O GLN 8 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN 8 394 " --> pdb=" O ASP 8 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 8 297 " --> pdb=" O ALA 8 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU 8 443 " --> pdb=" O ALA 8 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN 8 394 " --> pdb=" O LEU 8 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN 8 445 " --> pdb=" O GLN 8 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 8 396 " --> pdb=" O ASN 8 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 8 447 " --> pdb=" O VAL 8 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 8 398 " --> pdb=" O LEU 8 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL 8 449 " --> pdb=" O VAL 8 398 " (cutoff:3.500A) removed outlier: 5.603A pdb=" N ILE 8 400 " --> pdb=" O VAL 8 449 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '9' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR 9 291 " --> pdb=" O VAL 9 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL 9 398 " --> pdb=" O THR 9 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN 9 293 " --> pdb=" O VAL 9 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL 9 396 " --> pdb=" O GLN 9 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP 9 295 " --> pdb=" O GLN 9 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN 9 394 " --> pdb=" O ASP 9 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN 9 297 " --> pdb=" O ALA 9 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU 9 443 " --> pdb=" O ALA 9 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN 9 394 " --> pdb=" O LEU 9 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN 9 445 " --> pdb=" O GLN 9 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL 9 396 " --> pdb=" O ASN 9 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU 9 447 " --> pdb=" O VAL 9 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL 9 398 " --> pdb=" O LEU 9 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL 9 449 " --> pdb=" O VAL 9 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE 9 400 " --> pdb=" O VAL 9 449 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR A 291 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL A 398 " --> pdb=" O THR A 291 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N GLN A 293 " --> pdb=" O VAL A 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL A 396 " --> pdb=" O GLN A 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP A 295 " --> pdb=" O GLN A 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN A 394 " --> pdb=" O ASP A 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN A 297 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU A 443 " --> pdb=" O ALA A 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN A 394 " --> pdb=" O LEU A 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN A 445 " --> pdb=" O GLN A 394 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL A 396 " --> pdb=" O ASN A 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU A 447 " --> pdb=" O VAL A 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL A 398 " --> pdb=" O LEU A 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL A 449 " --> pdb=" O VAL A 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE A 400 " --> pdb=" O VAL A 449 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR B 291 " --> pdb=" O VAL B 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL B 398 " --> pdb=" O THR B 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN B 293 " --> pdb=" O VAL B 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL B 396 " --> pdb=" O GLN B 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP B 295 " --> pdb=" O GLN B 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN B 394 " --> pdb=" O ASP B 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN B 297 " --> pdb=" O ALA B 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU B 443 " --> pdb=" O ALA B 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN B 394 " --> pdb=" O LEU B 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN B 445 " --> pdb=" O GLN B 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL B 396 " --> pdb=" O ASN B 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU B 447 " --> pdb=" O VAL B 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL B 398 " --> pdb=" O LEU B 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL B 449 " --> pdb=" O VAL B 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE B 400 " --> pdb=" O VAL B 449 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR C 291 " --> pdb=" O VAL C 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL C 398 " --> pdb=" O THR C 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN C 293 " --> pdb=" O VAL C 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL C 396 " --> pdb=" O GLN C 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP C 295 " --> pdb=" O GLN C 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN C 394 " --> pdb=" O ASP C 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN C 297 " --> pdb=" O ALA C 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU C 443 " --> pdb=" O ALA C 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN C 394 " --> pdb=" O LEU C 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN C 445 " --> pdb=" O GLN C 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL C 396 " --> pdb=" O ASN C 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU C 447 " --> pdb=" O VAL C 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL C 398 " --> pdb=" O LEU C 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL C 449 " --> pdb=" O VAL C 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE C 400 " --> pdb=" O VAL C 449 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR D 291 " --> pdb=" O VAL D 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL D 398 " --> pdb=" O THR D 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN D 293 " --> pdb=" O VAL D 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL D 396 " --> pdb=" O GLN D 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP D 295 " --> pdb=" O GLN D 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN D 394 " --> pdb=" O ASP D 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN D 297 " --> pdb=" O ALA D 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU D 443 " --> pdb=" O ALA D 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN D 394 " --> pdb=" O LEU D 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN D 445 " --> pdb=" O GLN D 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL D 396 " --> pdb=" O ASN D 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU D 447 " --> pdb=" O VAL D 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL D 398 " --> pdb=" O LEU D 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL D 449 " --> pdb=" O VAL D 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE D 400 " --> pdb=" O VAL D 449 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR E 291 " --> pdb=" O VAL E 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL E 398 " --> pdb=" O THR E 291 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N GLN E 293 " --> pdb=" O VAL E 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL E 396 " --> pdb=" O GLN E 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP E 295 " --> pdb=" O GLN E 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN E 394 " --> pdb=" O ASP E 295 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N GLN E 297 " --> pdb=" O ALA E 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU E 443 " --> pdb=" O ALA E 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN E 394 " --> pdb=" O LEU E 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN E 445 " --> pdb=" O GLN E 394 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N VAL E 396 " --> pdb=" O ASN E 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU E 447 " --> pdb=" O VAL E 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL E 398 " --> pdb=" O LEU E 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL E 449 " --> pdb=" O VAL E 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE E 400 " --> pdb=" O VAL E 449 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR F 291 " --> pdb=" O VAL F 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL F 398 " --> pdb=" O THR F 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN F 293 " --> pdb=" O VAL F 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL F 396 " --> pdb=" O GLN F 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP F 295 " --> pdb=" O GLN F 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN F 394 " --> pdb=" O ASP F 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN F 297 " --> pdb=" O ALA F 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU F 443 " --> pdb=" O ALA F 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN F 394 " --> pdb=" O LEU F 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN F 445 " --> pdb=" O GLN F 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL F 396 " --> pdb=" O ASN F 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU F 447 " --> pdb=" O VAL F 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL F 398 " --> pdb=" O LEU F 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL F 449 " --> pdb=" O VAL F 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE F 400 " --> pdb=" O VAL F 449 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'G' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR G 291 " --> pdb=" O VAL G 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL G 398 " --> pdb=" O THR G 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN G 293 " --> pdb=" O VAL G 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL G 396 " --> pdb=" O GLN G 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP G 295 " --> pdb=" O GLN G 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN G 394 " --> pdb=" O ASP G 295 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N GLN G 297 " --> pdb=" O ALA G 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU G 443 " --> pdb=" O ALA G 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN G 394 " --> pdb=" O LEU G 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN G 445 " --> pdb=" O GLN G 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL G 396 " --> pdb=" O ASN G 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU G 447 " --> pdb=" O VAL G 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL G 398 " --> pdb=" O LEU G 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL G 449 " --> pdb=" O VAL G 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE G 400 " --> pdb=" O VAL G 449 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR H 291 " --> pdb=" O VAL H 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL H 398 " --> pdb=" O THR H 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN H 293 " --> pdb=" O VAL H 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL H 396 " --> pdb=" O GLN H 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP H 295 " --> pdb=" O GLN H 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN H 394 " --> pdb=" O ASP H 295 " (cutoff:3.500A) removed outlier: 6.940A pdb=" N GLN H 297 " --> pdb=" O ALA H 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU H 443 " --> pdb=" O ALA H 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN H 394 " --> pdb=" O LEU H 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN H 445 " --> pdb=" O GLN H 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL H 396 " --> pdb=" O ASN H 445 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N LEU H 447 " --> pdb=" O VAL H 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL H 398 " --> pdb=" O LEU H 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL H 449 " --> pdb=" O VAL H 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE H 400 " --> pdb=" O VAL H 449 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR I 291 " --> pdb=" O VAL I 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL I 398 " --> pdb=" O THR I 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN I 293 " --> pdb=" O VAL I 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL I 396 " --> pdb=" O GLN I 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP I 295 " --> pdb=" O GLN I 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN I 394 " --> pdb=" O ASP I 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN I 297 " --> pdb=" O ALA I 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU I 443 " --> pdb=" O ALA I 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN I 394 " --> pdb=" O LEU I 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN I 445 " --> pdb=" O GLN I 394 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL I 396 " --> pdb=" O ASN I 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU I 447 " --> pdb=" O VAL I 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL I 398 " --> pdb=" O LEU I 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL I 449 " --> pdb=" O VAL I 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE I 400 " --> pdb=" O VAL I 449 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'J' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR J 291 " --> pdb=" O VAL J 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL J 398 " --> pdb=" O THR J 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN J 293 " --> pdb=" O VAL J 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL J 396 " --> pdb=" O GLN J 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP J 295 " --> pdb=" O GLN J 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN J 394 " --> pdb=" O ASP J 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN J 297 " --> pdb=" O ALA J 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU J 443 " --> pdb=" O ALA J 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN J 394 " --> pdb=" O LEU J 443 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N ASN J 445 " --> pdb=" O GLN J 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL J 396 " --> pdb=" O ASN J 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU J 447 " --> pdb=" O VAL J 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL J 398 " --> pdb=" O LEU J 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL J 449 " --> pdb=" O VAL J 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE J 400 " --> pdb=" O VAL J 449 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'K' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR K 291 " --> pdb=" O VAL K 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL K 398 " --> pdb=" O THR K 291 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N GLN K 293 " --> pdb=" O VAL K 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL K 396 " --> pdb=" O GLN K 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP K 295 " --> pdb=" O GLN K 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN K 394 " --> pdb=" O ASP K 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN K 297 " --> pdb=" O ALA K 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU K 443 " --> pdb=" O ALA K 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN K 394 " --> pdb=" O LEU K 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN K 445 " --> pdb=" O GLN K 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL K 396 " --> pdb=" O ASN K 445 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N LEU K 447 " --> pdb=" O VAL K 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL K 398 " --> pdb=" O LEU K 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL K 449 " --> pdb=" O VAL K 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE K 400 " --> pdb=" O VAL K 449 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR L 291 " --> pdb=" O VAL L 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL L 398 " --> pdb=" O THR L 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN L 293 " --> pdb=" O VAL L 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL L 396 " --> pdb=" O GLN L 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP L 295 " --> pdb=" O GLN L 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN L 394 " --> pdb=" O ASP L 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN L 297 " --> pdb=" O ALA L 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU L 443 " --> pdb=" O ALA L 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN L 394 " --> pdb=" O LEU L 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN L 445 " --> pdb=" O GLN L 394 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL L 396 " --> pdb=" O ASN L 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU L 447 " --> pdb=" O VAL L 396 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N VAL L 398 " --> pdb=" O LEU L 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL L 449 " --> pdb=" O VAL L 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE L 400 " --> pdb=" O VAL L 449 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR M 291 " --> pdb=" O VAL M 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL M 398 " --> pdb=" O THR M 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN M 293 " --> pdb=" O VAL M 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL M 396 " --> pdb=" O GLN M 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP M 295 " --> pdb=" O GLN M 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN M 394 " --> pdb=" O ASP M 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN M 297 " --> pdb=" O ALA M 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU M 443 " --> pdb=" O ALA M 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN M 394 " --> pdb=" O LEU M 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN M 445 " --> pdb=" O GLN M 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL M 396 " --> pdb=" O ASN M 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU M 447 " --> pdb=" O VAL M 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL M 398 " --> pdb=" O LEU M 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL M 449 " --> pdb=" O VAL M 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE M 400 " --> pdb=" O VAL M 449 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'N' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR N 291 " --> pdb=" O VAL N 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL N 398 " --> pdb=" O THR N 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN N 293 " --> pdb=" O VAL N 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL N 396 " --> pdb=" O GLN N 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP N 295 " --> pdb=" O GLN N 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN N 394 " --> pdb=" O ASP N 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN N 297 " --> pdb=" O ALA N 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU N 443 " --> pdb=" O ALA N 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN N 394 " --> pdb=" O LEU N 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN N 445 " --> pdb=" O GLN N 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL N 396 " --> pdb=" O ASN N 445 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N LEU N 447 " --> pdb=" O VAL N 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL N 398 " --> pdb=" O LEU N 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL N 449 " --> pdb=" O VAL N 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE N 400 " --> pdb=" O VAL N 449 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'O' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR O 291 " --> pdb=" O VAL O 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL O 398 " --> pdb=" O THR O 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN O 293 " --> pdb=" O VAL O 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL O 396 " --> pdb=" O GLN O 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP O 295 " --> pdb=" O GLN O 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN O 394 " --> pdb=" O ASP O 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN O 297 " --> pdb=" O ALA O 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU O 443 " --> pdb=" O ALA O 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN O 394 " --> pdb=" O LEU O 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN O 445 " --> pdb=" O GLN O 394 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL O 396 " --> pdb=" O ASN O 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU O 447 " --> pdb=" O VAL O 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL O 398 " --> pdb=" O LEU O 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL O 449 " --> pdb=" O VAL O 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE O 400 " --> pdb=" O VAL O 449 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'P' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR P 291 " --> pdb=" O VAL P 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL P 398 " --> pdb=" O THR P 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN P 293 " --> pdb=" O VAL P 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL P 396 " --> pdb=" O GLN P 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP P 295 " --> pdb=" O GLN P 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN P 394 " --> pdb=" O ASP P 295 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N GLN P 297 " --> pdb=" O ALA P 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU P 443 " --> pdb=" O ALA P 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN P 394 " --> pdb=" O LEU P 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN P 445 " --> pdb=" O GLN P 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL P 396 " --> pdb=" O ASN P 445 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N LEU P 447 " --> pdb=" O VAL P 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL P 398 " --> pdb=" O LEU P 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL P 449 " --> pdb=" O VAL P 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE P 400 " --> pdb=" O VAL P 449 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'Q' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR Q 291 " --> pdb=" O VAL Q 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL Q 398 " --> pdb=" O THR Q 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN Q 293 " --> pdb=" O VAL Q 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL Q 396 " --> pdb=" O GLN Q 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP Q 295 " --> pdb=" O GLN Q 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN Q 394 " --> pdb=" O ASP Q 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN Q 297 " --> pdb=" O ALA Q 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU Q 443 " --> pdb=" O ALA Q 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN Q 394 " --> pdb=" O LEU Q 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN Q 445 " --> pdb=" O GLN Q 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL Q 396 " --> pdb=" O ASN Q 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU Q 447 " --> pdb=" O VAL Q 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL Q 398 " --> pdb=" O LEU Q 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL Q 449 " --> pdb=" O VAL Q 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE Q 400 " --> pdb=" O VAL Q 449 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'R' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR R 291 " --> pdb=" O VAL R 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL R 398 " --> pdb=" O THR R 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN R 293 " --> pdb=" O VAL R 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL R 396 " --> pdb=" O GLN R 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP R 295 " --> pdb=" O GLN R 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN R 394 " --> pdb=" O ASP R 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN R 297 " --> pdb=" O ALA R 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU R 443 " --> pdb=" O ALA R 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN R 394 " --> pdb=" O LEU R 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN R 445 " --> pdb=" O GLN R 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL R 396 " --> pdb=" O ASN R 445 " (cutoff:3.500A) removed outlier: 8.112A pdb=" N LEU R 447 " --> pdb=" O VAL R 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL R 398 " --> pdb=" O LEU R 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL R 449 " --> pdb=" O VAL R 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE R 400 " --> pdb=" O VAL R 449 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'S' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR S 291 " --> pdb=" O VAL S 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL S 398 " --> pdb=" O THR S 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN S 293 " --> pdb=" O VAL S 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL S 396 " --> pdb=" O GLN S 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP S 295 " --> pdb=" O GLN S 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN S 394 " --> pdb=" O ASP S 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN S 297 " --> pdb=" O ALA S 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU S 443 " --> pdb=" O ALA S 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN S 394 " --> pdb=" O LEU S 443 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N ASN S 445 " --> pdb=" O GLN S 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL S 396 " --> pdb=" O ASN S 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU S 447 " --> pdb=" O VAL S 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL S 398 " --> pdb=" O LEU S 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL S 449 " --> pdb=" O VAL S 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE S 400 " --> pdb=" O VAL S 449 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'T' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR T 291 " --> pdb=" O VAL T 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL T 398 " --> pdb=" O THR T 291 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N GLN T 293 " --> pdb=" O VAL T 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL T 396 " --> pdb=" O GLN T 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP T 295 " --> pdb=" O GLN T 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN T 394 " --> pdb=" O ASP T 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN T 297 " --> pdb=" O ALA T 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU T 443 " --> pdb=" O ALA T 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN T 394 " --> pdb=" O LEU T 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN T 445 " --> pdb=" O GLN T 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL T 396 " --> pdb=" O ASN T 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU T 447 " --> pdb=" O VAL T 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL T 398 " --> pdb=" O LEU T 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL T 449 " --> pdb=" O VAL T 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE T 400 " --> pdb=" O VAL T 449 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'U' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR U 291 " --> pdb=" O VAL U 398 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N VAL U 398 " --> pdb=" O THR U 291 " (cutoff:3.500A) removed outlier: 7.111A pdb=" N GLN U 293 " --> pdb=" O VAL U 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL U 396 " --> pdb=" O GLN U 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP U 295 " --> pdb=" O GLN U 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN U 394 " --> pdb=" O ASP U 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN U 297 " --> pdb=" O ALA U 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU U 443 " --> pdb=" O ALA U 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN U 394 " --> pdb=" O LEU U 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN U 445 " --> pdb=" O GLN U 394 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N VAL U 396 " --> pdb=" O ASN U 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU U 447 " --> pdb=" O VAL U 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL U 398 " --> pdb=" O LEU U 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL U 449 " --> pdb=" O VAL U 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE U 400 " --> pdb=" O VAL U 449 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'V' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR V 291 " --> pdb=" O VAL V 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL V 398 " --> pdb=" O THR V 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN V 293 " --> pdb=" O VAL V 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL V 396 " --> pdb=" O GLN V 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP V 295 " --> pdb=" O GLN V 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN V 394 " --> pdb=" O ASP V 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN V 297 " --> pdb=" O ALA V 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU V 443 " --> pdb=" O ALA V 392 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N GLN V 394 " --> pdb=" O LEU V 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN V 445 " --> pdb=" O GLN V 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL V 396 " --> pdb=" O ASN V 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU V 447 " --> pdb=" O VAL V 396 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N VAL V 398 " --> pdb=" O LEU V 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL V 449 " --> pdb=" O VAL V 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE V 400 " --> pdb=" O VAL V 449 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'W' and resid 290 through 298 removed outlier: 6.899A pdb=" N THR W 291 " --> pdb=" O VAL W 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL W 398 " --> pdb=" O THR W 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN W 293 " --> pdb=" O VAL W 396 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N VAL W 396 " --> pdb=" O GLN W 293 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N ASP W 295 " --> pdb=" O GLN W 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN W 394 " --> pdb=" O ASP W 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN W 297 " --> pdb=" O ALA W 392 " (cutoff:3.500A) removed outlier: 8.255A pdb=" N LEU W 443 " --> pdb=" O ALA W 392 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N GLN W 394 " --> pdb=" O LEU W 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN W 445 " --> pdb=" O GLN W 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL W 396 " --> pdb=" O ASN W 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU W 447 " --> pdb=" O VAL W 396 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N VAL W 398 " --> pdb=" O LEU W 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL W 449 " --> pdb=" O VAL W 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE W 400 " --> pdb=" O VAL W 449 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'X' and resid 290 through 298 removed outlier: 6.897A pdb=" N THR X 291 " --> pdb=" O VAL X 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL X 398 " --> pdb=" O THR X 291 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N GLN X 293 " --> pdb=" O VAL X 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL X 396 " --> pdb=" O GLN X 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP X 295 " --> pdb=" O GLN X 394 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N GLN X 394 " --> pdb=" O ASP X 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN X 297 " --> pdb=" O ALA X 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU X 443 " --> pdb=" O ALA X 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN X 394 " --> pdb=" O LEU X 443 " (cutoff:3.500A) removed outlier: 8.052A pdb=" N ASN X 445 " --> pdb=" O GLN X 394 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N VAL X 396 " --> pdb=" O ASN X 445 " (cutoff:3.500A) removed outlier: 8.113A pdb=" N LEU X 447 " --> pdb=" O VAL X 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL X 398 " --> pdb=" O LEU X 447 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N VAL X 449 " --> pdb=" O VAL X 398 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ILE X 400 " --> pdb=" O VAL X 449 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'Y' and resid 290 through 298 removed outlier: 6.898A pdb=" N THR Y 291 " --> pdb=" O VAL Y 398 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N VAL Y 398 " --> pdb=" O THR Y 291 " (cutoff:3.500A) removed outlier: 7.113A pdb=" N GLN Y 293 " --> pdb=" O VAL Y 396 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N VAL Y 396 " --> pdb=" O GLN Y 293 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP Y 295 " --> pdb=" O GLN Y 394 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N GLN Y 394 " --> pdb=" O ASP Y 295 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N GLN Y 297 " --> pdb=" O ALA Y 392 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N LEU Y 443 " --> pdb=" O ALA Y 392 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLN Y 394 " --> pdb=" O LEU Y 443 " (cutoff:3.500A) removed outlier: 8.051A pdb=" N ASN Y 445 " --> pdb=" O GLN Y 394 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N VAL Y 396 " --> pdb=" O ASN Y 445 " (cutoff:3.500A) removed outlier: 8.114A pdb=" N LEU Y 447 " --> pdb=" O VAL Y 396 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL Y 398 " --> pdb=" O LEU Y 447 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N VAL Y 449 " --> pdb=" O VAL Y 398 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N ILE Y 400 " --> pdb=" O VAL Y 449 " (cutoff:3.500A) 1976 hydrogen bonds defined for protein. 5724 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: 8.52 Time building geometry restraints manager: 3.15 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: 13668 1.34 - 1.46: 6318 1.46 - 1.57: 19080 1.57 - 1.69: 0 1.69 - 1.80: 136 Bond restraints: 39202 Sorted by residual: bond pdb=" CB GLN 3 438 " pdb=" CG GLN 3 438 " ideal model delta sigma weight residual 1.520 1.541 -0.021 3.00e-02 1.11e+03 5.12e-01 bond pdb=" CB GLN 4 438 " pdb=" CG GLN 4 438 " ideal model delta sigma weight residual 1.520 1.541 -0.021 3.00e-02 1.11e+03 5.11e-01 bond pdb=" CB GLN A 438 " pdb=" CG GLN A 438 " ideal model delta sigma weight residual 1.520 1.541 -0.021 3.00e-02 1.11e+03 5.11e-01 bond pdb=" CB GLN 6 438 " pdb=" CG GLN 6 438 " ideal model delta sigma weight residual 1.520 1.541 -0.021 3.00e-02 1.11e+03 5.03e-01 bond pdb=" CB GLN N 438 " pdb=" CG GLN N 438 " ideal model delta sigma weight residual 1.520 1.541 -0.021 3.00e-02 1.11e+03 5.03e-01 ... (remaining 39197 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.95: 50592 0.95 - 1.90: 1628 1.90 - 2.85: 344 2.85 - 3.80: 102 3.80 - 4.75: 34 Bond angle restraints: 52700 Sorted by residual: angle pdb=" CB GLN O 438 " pdb=" CG GLN O 438 " pdb=" CD GLN O 438 " ideal model delta sigma weight residual 112.60 115.62 -3.02 1.70e+00 3.46e-01 3.15e+00 angle pdb=" CB GLN L 438 " pdb=" CG GLN L 438 " pdb=" CD GLN L 438 " ideal model delta sigma weight residual 112.60 115.60 -3.00 1.70e+00 3.46e-01 3.12e+00 angle pdb=" CB GLN N 438 " pdb=" CG GLN N 438 " pdb=" CD GLN N 438 " ideal model delta sigma weight residual 112.60 115.60 -3.00 1.70e+00 3.46e-01 3.11e+00 angle pdb=" CB GLN 1 438 " pdb=" CG GLN 1 438 " pdb=" CD GLN 1 438 " ideal model delta sigma weight residual 112.60 115.60 -3.00 1.70e+00 3.46e-01 3.11e+00 angle pdb=" CB GLN G 438 " pdb=" CG GLN G 438 " pdb=" CD GLN G 438 " ideal model delta sigma weight residual 112.60 115.60 -3.00 1.70e+00 3.46e-01 3.11e+00 ... (remaining 52695 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.88: 20113 17.88 - 35.77: 2911 35.77 - 53.65: 1137 53.65 - 71.54: 115 71.54 - 89.42: 102 Dihedral angle restraints: 24378 sinusoidal: 10132 harmonic: 14246 Sorted by residual: dihedral pdb=" CB GLU 8 420 " pdb=" CG GLU 8 420 " pdb=" CD GLU 8 420 " pdb=" OE1 GLU 8 420 " ideal model delta sinusoidal sigma weight residual 0.00 -84.79 84.79 1 3.00e+01 1.11e-03 9.70e+00 dihedral pdb=" CB GLU R 420 " pdb=" CG GLU R 420 " pdb=" CD GLU R 420 " pdb=" OE1 GLU R 420 " ideal model delta sinusoidal sigma weight residual 0.00 -84.79 84.79 1 3.00e+01 1.11e-03 9.70e+00 dihedral pdb=" CB GLU 2 420 " pdb=" CG GLU 2 420 " pdb=" CD GLU 2 420 " pdb=" OE1 GLU 2 420 " ideal model delta sinusoidal sigma weight residual 0.00 -84.79 84.79 1 3.00e+01 1.11e-03 9.70e+00 ... (remaining 24375 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 3920 0.025 - 0.049: 1339 0.049 - 0.074: 327 0.074 - 0.099: 253 0.099 - 0.124: 213 Chirality restraints: 6052 Sorted by residual: chirality pdb=" CA VAL P 446 " pdb=" N VAL P 446 " pdb=" C VAL P 446 " pdb=" CB VAL P 446 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.82e-01 chirality pdb=" CA VAL I 446 " pdb=" N VAL I 446 " pdb=" C VAL I 446 " pdb=" CB VAL I 446 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.77e-01 chirality pdb=" CA VAL 5 446 " pdb=" N VAL 5 446 " pdb=" C VAL 5 446 " pdb=" CB VAL 5 446 " both_signs ideal model delta sigma weight residual False 2.44 2.56 -0.12 2.00e-01 2.50e+01 3.76e-01 ... (remaining 6049 not shown) Planarity restraints: 6970 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLN 8 269 " -0.006 2.00e-02 2.50e+03 1.13e-02 1.27e+00 pdb=" C GLN 8 269 " 0.019 2.00e-02 2.50e+03 pdb=" O GLN 8 269 " -0.007 2.00e-02 2.50e+03 pdb=" N GLU 8 270 " -0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN R 269 " -0.006 2.00e-02 2.50e+03 1.11e-02 1.24e+00 pdb=" C GLN R 269 " 0.019 2.00e-02 2.50e+03 pdb=" O GLN R 269 " -0.007 2.00e-02 2.50e+03 pdb=" N GLU R 270 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLN 7 269 " -0.006 2.00e-02 2.50e+03 1.11e-02 1.24e+00 pdb=" C GLN 7 269 " 0.019 2.00e-02 2.50e+03 pdb=" O GLN 7 269 " -0.007 2.00e-02 2.50e+03 pdb=" N GLU 7 270 " -0.006 2.00e-02 2.50e+03 ... (remaining 6967 not shown) Histogram of nonbonded interaction distances: 2.34 - 2.86: 14240 2.86 - 3.37: 31305 3.37 - 3.88: 56995 3.88 - 4.39: 62925 4.39 - 4.90: 115028 Nonbonded interactions: 280493 Sorted by model distance: nonbonded pdb=" NZ LYS 1 276 " pdb=" OD1 ASP 2 295 " model vdw 2.344 3.120 nonbonded pdb=" OD1 ASP 3 278 " pdb=" OH TYR 3 290 " model vdw 2.352 3.040 nonbonded pdb=" OD1 ASP W 278 " pdb=" OH TYR W 290 " model vdw 2.352 3.040 nonbonded pdb=" NZ LYS N 276 " pdb=" OD1 ASP O 295 " model vdw 2.352 3.120 nonbonded pdb=" OD1 ASP 4 278 " pdb=" OH TYR 4 290 " model vdw 2.352 3.040 ... (remaining 280488 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: 0.15 Found NCS groups: ncs_group { reference = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = 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 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' } 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: 0.000 Normalize map: mean=0, sd=1: 19.950 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.630 Check model and map are aligned: 0.080 Set scattering table: 0.070 Process input model: 26.830 Find NCS groups from input model: 0.560 Set up NCS constraints: 0.200 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.340 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 49.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8266 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 0.021 39202 Z= 0.098 Angle : 0.442 4.747 52700 Z= 0.243 Chirality : 0.036 0.124 6052 Planarity : 0.003 0.023 6970 Dihedral : 19.356 89.422 15062 Min Nonbonded Distance : 2.344 Molprobity Statistics. All-atom Clashscore : 4.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.72 % Favored : 99.28 % Rotamer: Outliers : 0.00 % Allowed : 35.20 % Favored : 64.80 % 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 aren not related in a simple way. whole: -0.24 (0.12), residues: 4692 helix: -0.51 (0.13), residues: 1326 sheet: 1.00 (0.11), residues: 2278 loop : -2.12 (0.17), residues: 1088 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG E 259 TYR 0.004 0.001 TYR V 321 PHE 0.002 0.001 PHE Y 436 HIS 0.001 0.000 HIS 2 383 Details of bonding type rmsd covalent geometry : bond 0.00215 (39202) covalent geometry : angle 0.44210 (52700) hydrogen bonds : bond 0.23720 ( 1976) hydrogen bonds : angle 8.60327 ( 5724) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 874 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 874 time to evaluate : 1.559 Fit side-chains REVERT: 1 260 ARG cc_start: 0.7793 (ttp-110) cc_final: 0.7287 (tmm-80) REVERT: 1 385 ARG cc_start: 0.7976 (ttm-80) cc_final: 0.7719 (ttm-80) REVERT: 2 260 ARG cc_start: 0.7819 (ttp-110) cc_final: 0.7353 (tmm-80) REVERT: 2 395 THR cc_start: 0.9160 (p) cc_final: 0.8952 (p) REVERT: 3 260 ARG cc_start: 0.7809 (ttp-110) cc_final: 0.7443 (tmm-80) REVERT: 3 299 ASP cc_start: 0.8900 (p0) cc_final: 0.8665 (p0) REVERT: 3 395 THR cc_start: 0.9129 (p) cc_final: 0.8910 (p) REVERT: 4 260 ARG cc_start: 0.7911 (ttp-110) cc_final: 0.7433 (tmm-80) REVERT: 5 260 ARG cc_start: 0.7681 (ttp-110) cc_final: 0.7123 (tmm-80) REVERT: 6 260 ARG cc_start: 0.7925 (ttp-110) cc_final: 0.7412 (tmm-80) REVERT: 6 275 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7877 (mt-10) REVERT: 7 260 ARG cc_start: 0.7853 (ttp-110) cc_final: 0.7459 (tmm-80) REVERT: 8 395 THR cc_start: 0.9167 (p) cc_final: 0.8896 (p) REVERT: 9 260 ARG cc_start: 0.7751 (ttp-110) cc_final: 0.7375 (tmm-80) REVERT: 9 420 GLU cc_start: 0.8108 (tp30) cc_final: 0.7891 (tp30) REVERT: A 260 ARG cc_start: 0.7613 (ttp-110) cc_final: 0.7284 (tmm-80) REVERT: A 299 ASP cc_start: 0.9048 (p0) cc_final: 0.8775 (p0) REVERT: A 395 THR cc_start: 0.9140 (p) cc_final: 0.8933 (p) REVERT: A 418 MET cc_start: 0.7624 (mtt) cc_final: 0.7404 (mtt) REVERT: B 260 ARG cc_start: 0.7668 (ttp-110) cc_final: 0.7196 (tmm-80) REVERT: B 293 GLN cc_start: 0.8968 (mm-40) cc_final: 0.8750 (mm-40) REVERT: B 299 ASP cc_start: 0.8859 (p0) cc_final: 0.8595 (p0) REVERT: B 311 ASP cc_start: 0.8972 (t0) cc_final: 0.8757 (t0) REVERT: C 260 ARG cc_start: 0.7813 (ttp-110) cc_final: 0.7470 (tmm-80) REVERT: C 395 THR cc_start: 0.9143 (p) cc_final: 0.8921 (p) REVERT: D 260 ARG cc_start: 0.7740 (ttp-110) cc_final: 0.7206 (tmm-80) REVERT: D 275 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7836 (mt-10) REVERT: E 260 ARG cc_start: 0.7633 (ttp-110) cc_final: 0.7221 (tmm-80) REVERT: F 260 ARG cc_start: 0.7848 (ttp-110) cc_final: 0.7366 (tmm-80) REVERT: G 260 ARG cc_start: 0.7691 (ttp-110) cc_final: 0.7242 (tmm-80) REVERT: H 260 ARG cc_start: 0.7690 (ttp-110) cc_final: 0.7404 (tmm-80) REVERT: I 260 ARG cc_start: 0.7720 (ttp-110) cc_final: 0.7250 (tmm-80) REVERT: I 385 ARG cc_start: 0.7889 (ttm-80) cc_final: 0.7630 (ttm-80) REVERT: J 260 ARG cc_start: 0.7810 (ttp-110) cc_final: 0.7351 (tmm-80) REVERT: J 395 THR cc_start: 0.9168 (p) cc_final: 0.8965 (p) REVERT: K 260 ARG cc_start: 0.7795 (ttp-110) cc_final: 0.7418 (tmm-80) REVERT: K 299 ASP cc_start: 0.8898 (p0) cc_final: 0.8664 (p0) REVERT: K 395 THR cc_start: 0.9129 (p) cc_final: 0.8908 (p) REVERT: L 260 ARG cc_start: 0.7906 (ttp-110) cc_final: 0.7425 (tmm-80) REVERT: M 260 ARG cc_start: 0.7714 (ttp-110) cc_final: 0.7155 (tmm-80) REVERT: N 260 ARG cc_start: 0.7889 (ttp-110) cc_final: 0.7382 (tmm-80) REVERT: N 275 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7881 (mt-10) REVERT: O 260 ARG cc_start: 0.7823 (ttp-110) cc_final: 0.7432 (tmm-80) REVERT: P 395 THR cc_start: 0.9170 (p) cc_final: 0.8900 (p) REVERT: Q 260 ARG cc_start: 0.7759 (ttp-110) cc_final: 0.7382 (tmm-80) REVERT: Q 420 GLU cc_start: 0.8087 (tp30) cc_final: 0.7869 (tp30) REVERT: R 260 ARG cc_start: 0.7615 (ttp-110) cc_final: 0.7285 (tmm-80) REVERT: R 299 ASP cc_start: 0.9051 (p0) cc_final: 0.8781 (p0) REVERT: R 395 THR cc_start: 0.9148 (p) cc_final: 0.8924 (p) REVERT: S 260 ARG cc_start: 0.7698 (ttp-110) cc_final: 0.7209 (tmm-80) REVERT: S 293 GLN cc_start: 0.8971 (mm-40) cc_final: 0.8751 (mm-40) REVERT: S 299 ASP cc_start: 0.8861 (p0) cc_final: 0.8597 (p0) REVERT: T 260 ARG cc_start: 0.7813 (ttp-110) cc_final: 0.7479 (tmm-80) REVERT: T 395 THR cc_start: 0.9147 (p) cc_final: 0.8923 (p) REVERT: U 260 ARG cc_start: 0.7766 (ttp-110) cc_final: 0.7245 (tmm-80) REVERT: U 275 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7826 (mt-10) REVERT: V 260 ARG cc_start: 0.7626 (ttp-110) cc_final: 0.7188 (tmm-80) REVERT: W 260 ARG cc_start: 0.7863 (ttp-110) cc_final: 0.7393 (tmm-80) REVERT: X 260 ARG cc_start: 0.7703 (ttp-110) cc_final: 0.7225 (tmm-80) REVERT: Y 260 ARG cc_start: 0.7677 (ttp-110) cc_final: 0.7388 (tmm-80) outliers start: 0 outliers final: 0 residues processed: 874 average time/residue: 0.1981 time to fit residues: 287.4028 Evaluate side-chains 804 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 804 time to evaluate : 1.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 432 optimal weight: 0.0770 chunk 197 optimal weight: 0.7980 chunk 388 optimal weight: 2.9990 chunk 455 optimal weight: 1.9990 chunk 215 optimal weight: 0.7980 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 4.9990 chunk 261 optimal weight: 0.9980 chunk 248 optimal weight: 0.9990 chunk 207 optimal weight: 0.6980 chunk 470 optimal weight: 0.9980 overall best weight: 0.6738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 445 ASN 5 445 ASN 6 445 ASN E 297 GLN K 445 ASN M 445 ASN N 445 ASN U 445 ASN V 297 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3542 r_free = 0.3542 target = 0.119805 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.105875 restraints weight = 60518.058| |-----------------------------------------------------------------------------| r_work (start): 0.3378 rms_B_bonded: 2.16 r_work: 0.3264 rms_B_bonded: 2.62 restraints_weight: 0.5000 r_work: 0.3128 rms_B_bonded: 4.55 restraints_weight: 0.2500 r_work (final): 0.3128 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.1892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.022 39202 Z= 0.125 Angle : 0.452 4.725 52700 Z= 0.248 Chirality : 0.037 0.115 6052 Planarity : 0.003 0.024 6970 Dihedral : 3.677 11.207 5372 Min Nonbonded Distance : 2.628 Molprobity Statistics. All-atom Clashscore : 3.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.34 % Favored : 99.66 % Rotamer: Outliers : 1.53 % Allowed : 31.86 % Favored : 66.61 % 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 aren not related in a simple way. whole: 0.70 (0.13), residues: 4692 helix: 2.23 (0.14), residues: 1326 sheet: 0.71 (0.11), residues: 2278 loop : -2.38 (0.17), residues: 1088 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG P 260 TYR 0.006 0.001 TYR O 326 PHE 0.007 0.001 PHE S 310 HIS 0.001 0.000 HIS 2 383 Details of bonding type rmsd covalent geometry : bond 0.00263 (39202) covalent geometry : angle 0.45213 (52700) hydrogen bonds : bond 0.06273 ( 1976) hydrogen bonds : angle 5.11282 ( 5724) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 989 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 924 time to evaluate : 1.603 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 385 ARG cc_start: 0.7650 (ttm-80) cc_final: 0.7409 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8887 (t0) cc_final: 0.8433 (t0) REVERT: 2 447 LEU cc_start: 0.9402 (pp) cc_final: 0.9177 (pp) REVERT: 3 299 ASP cc_start: 0.8822 (p0) cc_final: 0.8490 (p0) REVERT: 4 290 TYR cc_start: 0.9092 (p90) cc_final: 0.8764 (p90) REVERT: 7 275 GLU cc_start: 0.7962 (mm-30) cc_final: 0.7754 (mt-10) REVERT: 7 420 GLU cc_start: 0.8022 (tp30) cc_final: 0.7817 (tp30) REVERT: 8 326 TYR cc_start: 0.7753 (m-80) cc_final: 0.7504 (m-80) REVERT: 8 395 THR cc_start: 0.9234 (p) cc_final: 0.8999 (p) REVERT: 8 424 ASN cc_start: 0.8566 (t0) cc_final: 0.8287 (t0) REVERT: 9 275 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7770 (mt-10) REVERT: 9 420 GLU cc_start: 0.8030 (tp30) cc_final: 0.7737 (tp30) REVERT: A 418 MET cc_start: 0.7337 (mtt) cc_final: 0.7095 (ttm) REVERT: B 275 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7633 (mt-10) REVERT: B 299 ASP cc_start: 0.8804 (p0) cc_final: 0.8417 (p0) REVERT: B 311 ASP cc_start: 0.9147 (t0) cc_final: 0.8893 (t0) REVERT: G 420 GLU cc_start: 0.8143 (tp30) cc_final: 0.7882 (tp30) REVERT: H 305 GLN cc_start: 0.8306 (mt0) cc_final: 0.8078 (tt0) REVERT: J 424 ASN cc_start: 0.8883 (t0) cc_final: 0.8426 (t0) REVERT: J 447 LEU cc_start: 0.9401 (pp) cc_final: 0.9177 (pp) REVERT: K 299 ASP cc_start: 0.8817 (p0) cc_final: 0.8478 (p0) REVERT: L 290 TYR cc_start: 0.9049 (p90) cc_final: 0.8735 (p90) REVERT: O 275 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7755 (mt-10) REVERT: O 420 GLU cc_start: 0.8012 (tp30) cc_final: 0.7802 (tp30) REVERT: P 326 TYR cc_start: 0.7758 (m-80) cc_final: 0.7471 (m-80) REVERT: P 395 THR cc_start: 0.9234 (p) cc_final: 0.8998 (p) REVERT: P 424 ASN cc_start: 0.8564 (t0) cc_final: 0.8285 (t0) REVERT: Q 275 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7765 (mt-10) REVERT: Q 420 GLU cc_start: 0.8064 (tp30) cc_final: 0.7770 (tp30) REVERT: S 275 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7664 (mt-10) REVERT: S 299 ASP cc_start: 0.8811 (p0) cc_final: 0.8428 (p0) REVERT: X 420 GLU cc_start: 0.8152 (tp30) cc_final: 0.7887 (tp30) REVERT: Y 305 GLN cc_start: 0.8301 (mt0) cc_final: 0.8061 (tt0) REVERT: Y 424 ASN cc_start: 0.8568 (t0) cc_final: 0.8311 (t0) outliers start: 65 outliers final: 31 residues processed: 928 average time/residue: 0.1975 time to fit residues: 308.7065 Evaluate side-chains 779 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 748 time to evaluate : 1.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 7 residue 379 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain A residue 390 THR Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain R residue 390 THR Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 233 optimal weight: 5.9990 chunk 304 optimal weight: 2.9990 chunk 349 optimal weight: 0.9980 chunk 451 optimal weight: 0.9980 chunk 228 optimal weight: 2.9990 chunk 66 optimal weight: 2.9990 chunk 381 optimal weight: 0.9990 chunk 216 optimal weight: 4.9990 chunk 473 optimal weight: 0.7980 chunk 206 optimal weight: 1.9990 chunk 215 optimal weight: 0.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.115392 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.101022 restraints weight = 60523.945| |-----------------------------------------------------------------------------| r_work (start): 0.3297 rms_B_bonded: 2.17 r_work: 0.3182 rms_B_bonded: 2.64 restraints_weight: 0.5000 r_work: 0.3043 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8127 moved from start: 0.2425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 39202 Z= 0.141 Angle : 0.456 4.841 52700 Z= 0.249 Chirality : 0.037 0.119 6052 Planarity : 0.003 0.023 6970 Dihedral : 3.829 12.901 5372 Min Nonbonded Distance : 2.620 Molprobity Statistics. All-atom Clashscore : 3.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.40 % Favored : 99.60 % Rotamer: Outliers : 2.28 % Allowed : 28.61 % Favored : 69.11 % 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 aren not related in a simple way. whole: 1.05 (0.13), residues: 4692 helix: 2.90 (0.14), residues: 1326 sheet: 0.76 (0.11), residues: 2210 loop : -2.16 (0.16), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG S 385 TYR 0.019 0.001 TYR G 321 PHE 0.008 0.001 PHE K 310 HIS 0.001 0.000 HIS H 383 Details of bonding type rmsd covalent geometry : bond 0.00319 (39202) covalent geometry : angle 0.45644 (52700) hydrogen bonds : bond 0.06607 ( 1976) hydrogen bonds : angle 4.66353 ( 5724) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 865 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 768 time to evaluate : 1.224 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 264 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7429 (mm-30) REVERT: 2 264 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7514 (mm-30) REVERT: 2 385 ARG cc_start: 0.7870 (ttm-80) cc_final: 0.7571 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8889 (t0) cc_final: 0.8470 (t0) REVERT: 2 447 LEU cc_start: 0.9451 (pp) cc_final: 0.9219 (pp) REVERT: 3 299 ASP cc_start: 0.8863 (p0) cc_final: 0.8634 (p0) REVERT: 4 264 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7333 (mm-30) REVERT: 4 290 TYR cc_start: 0.9084 (p90) cc_final: 0.8677 (p90) REVERT: 6 321 TYR cc_start: 0.8670 (t80) cc_final: 0.8393 (t80) REVERT: 7 264 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7323 (mt-10) REVERT: 8 271 GLN cc_start: 0.8485 (tp40) cc_final: 0.8168 (tp40) REVERT: 8 326 TYR cc_start: 0.7829 (m-80) cc_final: 0.7613 (m-80) REVERT: 8 395 THR cc_start: 0.9303 (p) cc_final: 0.9078 (p) REVERT: 8 424 ASN cc_start: 0.8629 (t0) cc_final: 0.8328 (t0) REVERT: 9 264 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7426 (mm-30) REVERT: 9 420 GLU cc_start: 0.8112 (tp30) cc_final: 0.7801 (tp30) REVERT: B 299 ASP cc_start: 0.8890 (p0) cc_final: 0.8555 (p0) REVERT: B 311 ASP cc_start: 0.9173 (t0) cc_final: 0.8951 (t0) REVERT: B 385 ARG cc_start: 0.7794 (ttm170) cc_final: 0.7574 (ttm-80) REVERT: C 264 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7364 (mt-10) REVERT: E 264 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7446 (mm-30) REVERT: F 271 GLN cc_start: 0.8557 (tp40) cc_final: 0.8303 (tp40) REVERT: F 321 TYR cc_start: 0.8828 (t80) cc_final: 0.8492 (t80) REVERT: G 264 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7369 (mm-30) REVERT: G 420 GLU cc_start: 0.8150 (tp30) cc_final: 0.7892 (tp30) REVERT: H 305 GLN cc_start: 0.8291 (mt0) cc_final: 0.8018 (tt0) REVERT: J 264 GLU cc_start: 0.7831 (mm-30) cc_final: 0.7579 (mm-30) REVERT: J 385 ARG cc_start: 0.7860 (ttm-80) cc_final: 0.7565 (ttm-80) REVERT: J 424 ASN cc_start: 0.8882 (t0) cc_final: 0.8462 (t0) REVERT: J 447 LEU cc_start: 0.9451 (pp) cc_final: 0.9218 (pp) REVERT: K 264 GLU cc_start: 0.7754 (mm-30) cc_final: 0.7251 (mm-30) REVERT: K 299 ASP cc_start: 0.8863 (p0) cc_final: 0.8632 (p0) REVERT: L 264 GLU cc_start: 0.7785 (mm-30) cc_final: 0.7329 (mm-30) REVERT: L 290 TYR cc_start: 0.9088 (p90) cc_final: 0.8671 (p90) REVERT: M 264 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7319 (mm-30) REVERT: N 321 TYR cc_start: 0.8677 (t80) cc_final: 0.8425 (t80) REVERT: O 264 GLU cc_start: 0.7659 (mm-30) cc_final: 0.7320 (mt-10) REVERT: P 271 GLN cc_start: 0.8491 (tp40) cc_final: 0.8220 (tp40) REVERT: P 326 TYR cc_start: 0.7824 (m-80) cc_final: 0.7607 (m-80) REVERT: P 395 THR cc_start: 0.9305 (p) cc_final: 0.9080 (p) REVERT: P 424 ASN cc_start: 0.8626 (t0) cc_final: 0.8296 (t0) REVERT: Q 264 GLU cc_start: 0.7771 (mm-30) cc_final: 0.7444 (mm-30) REVERT: Q 420 GLU cc_start: 0.8119 (tp30) cc_final: 0.7807 (tp30) REVERT: S 299 ASP cc_start: 0.8890 (p0) cc_final: 0.8557 (p0) REVERT: T 264 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7367 (mt-10) REVERT: V 264 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7446 (mm-30) REVERT: W 271 GLN cc_start: 0.8555 (tp40) cc_final: 0.8305 (tp40) REVERT: W 321 TYR cc_start: 0.8826 (t80) cc_final: 0.8477 (t80) REVERT: X 264 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7365 (mm-30) REVERT: X 420 GLU cc_start: 0.8160 (tp30) cc_final: 0.7901 (tp30) REVERT: Y 305 GLN cc_start: 0.8290 (mt0) cc_final: 0.8023 (tt0) REVERT: Y 424 ASN cc_start: 0.8598 (t0) cc_final: 0.8391 (t0) outliers start: 97 outliers final: 67 residues processed: 809 average time/residue: 0.1879 time to fit residues: 262.8915 Evaluate side-chains 763 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 696 time to evaluate : 1.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 284 ILE Chi-restraints excluded: chain 3 residue 298 MET Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 280 VAL Chi-restraints excluded: chain 7 residue 296 ILE Chi-restraints excluded: chain 7 residue 379 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 8 residue 298 MET Chi-restraints excluded: chain 8 residue 418 MET Chi-restraints excluded: chain 9 residue 284 ILE Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 280 VAL Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 418 MET Chi-restraints excluded: chain H residue 298 MET Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain K residue 284 ILE Chi-restraints excluded: chain K residue 298 MET Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain O residue 280 VAL Chi-restraints excluded: chain O residue 296 ILE Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain P residue 298 MET Chi-restraints excluded: chain P residue 418 MET Chi-restraints excluded: chain Q residue 284 ILE Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain R residue 418 MET Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain T residue 280 VAL Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 298 MET Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain X residue 418 MET Chi-restraints excluded: chain Y residue 298 MET Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 268 optimal weight: 1.9990 chunk 256 optimal weight: 3.9990 chunk 316 optimal weight: 0.9980 chunk 195 optimal weight: 4.9990 chunk 21 optimal weight: 1.9990 chunk 379 optimal weight: 0.6980 chunk 469 optimal weight: 3.9990 chunk 32 optimal weight: 0.6980 chunk 100 optimal weight: 0.0070 chunk 343 optimal weight: 3.9990 chunk 192 optimal weight: 0.5980 overall best weight: 0.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 4 445 ASN E 313 ASN J 269 GLN V 313 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.117759 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3353 r_free = 0.3353 target = 0.103150 restraints weight = 59463.297| |-----------------------------------------------------------------------------| r_work (start): 0.3341 rms_B_bonded: 2.14 r_work: 0.3223 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3087 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.3087 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8084 moved from start: 0.2663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 39202 Z= 0.108 Angle : 0.419 4.559 52700 Z= 0.229 Chirality : 0.037 0.117 6052 Planarity : 0.002 0.025 6970 Dihedral : 3.702 12.576 5372 Min Nonbonded Distance : 2.625 Molprobity Statistics. All-atom Clashscore : 3.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.55 % Favored : 99.45 % Rotamer: Outliers : 2.09 % Allowed : 28.00 % Favored : 69.91 % 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 aren not related in a simple way. whole: 1.36 (0.13), residues: 4692 helix: 3.36 (0.13), residues: 1326 sheet: 0.80 (0.11), residues: 2210 loop : -1.97 (0.17), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG I 385 TYR 0.020 0.001 TYR X 321 PHE 0.005 0.001 PHE S 436 HIS 0.001 0.000 HIS J 383 Details of bonding type rmsd covalent geometry : bond 0.00235 (39202) covalent geometry : angle 0.41878 (52700) hydrogen bonds : bond 0.05396 ( 1976) hydrogen bonds : angle 4.39928 ( 5724) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 879 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 790 time to evaluate : 1.741 Fit side-chains REVERT: 2 264 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7347 (mm-30) REVERT: 2 385 ARG cc_start: 0.7816 (ttm-80) cc_final: 0.7487 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8878 (t0) cc_final: 0.8458 (t0) REVERT: 2 447 LEU cc_start: 0.9450 (pp) cc_final: 0.9211 (pp) REVERT: 3 264 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7159 (mm-30) REVERT: 3 299 ASP cc_start: 0.8897 (p0) cc_final: 0.8617 (p0) REVERT: 4 264 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7333 (mm-30) REVERT: 4 290 TYR cc_start: 0.9076 (p90) cc_final: 0.8722 (p90) REVERT: 5 264 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7218 (mm-30) REVERT: 6 321 TYR cc_start: 0.8674 (t80) cc_final: 0.8383 (t80) REVERT: 7 264 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7233 (mt-10) REVERT: 8 271 GLN cc_start: 0.8430 (tp40) cc_final: 0.8135 (tp40) REVERT: 8 326 TYR cc_start: 0.7863 (m-80) cc_final: 0.7632 (m-80) REVERT: 8 395 THR cc_start: 0.9279 (p) cc_final: 0.9052 (p) REVERT: 8 424 ASN cc_start: 0.8608 (t0) cc_final: 0.8375 (t0) REVERT: 9 264 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7430 (mm-30) REVERT: 9 420 GLU cc_start: 0.7997 (tp30) cc_final: 0.7689 (tp30) REVERT: A 264 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7282 (mt-10) REVERT: B 264 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7134 (mm-30) REVERT: B 299 ASP cc_start: 0.8883 (p0) cc_final: 0.8535 (p0) REVERT: B 311 ASP cc_start: 0.9045 (t0) cc_final: 0.8840 (t0) REVERT: B 385 ARG cc_start: 0.7758 (ttm170) cc_final: 0.7541 (ttm-80) REVERT: C 264 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7334 (mt-10) REVERT: E 264 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7324 (mm-30) REVERT: F 271 GLN cc_start: 0.8501 (tp40) cc_final: 0.8258 (tp40) REVERT: F 321 TYR cc_start: 0.8813 (t80) cc_final: 0.8510 (t80) REVERT: G 264 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7308 (mm-30) REVERT: G 271 GLN cc_start: 0.8310 (tp40) cc_final: 0.7948 (tp40) REVERT: G 420 GLU cc_start: 0.8037 (tp30) cc_final: 0.7807 (tp30) REVERT: H 264 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7187 (mm-30) REVERT: H 305 GLN cc_start: 0.8238 (mt0) cc_final: 0.7998 (tt0) REVERT: I 326 TYR cc_start: 0.7885 (m-80) cc_final: 0.7669 (m-80) REVERT: J 264 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7378 (mm-30) REVERT: J 385 ARG cc_start: 0.7813 (ttm-80) cc_final: 0.7486 (ttm-80) REVERT: J 424 ASN cc_start: 0.8879 (t0) cc_final: 0.8467 (t0) REVERT: J 447 LEU cc_start: 0.9454 (pp) cc_final: 0.9214 (pp) REVERT: K 264 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7176 (mm-30) REVERT: K 299 ASP cc_start: 0.8895 (p0) cc_final: 0.8612 (p0) REVERT: L 264 GLU cc_start: 0.7775 (mm-30) cc_final: 0.7338 (mm-30) REVERT: L 290 TYR cc_start: 0.9074 (p90) cc_final: 0.8718 (p90) REVERT: M 264 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7250 (mm-30) REVERT: N 321 TYR cc_start: 0.8678 (t80) cc_final: 0.8387 (t80) REVERT: O 264 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7227 (mt-10) REVERT: P 271 GLN cc_start: 0.8428 (tp40) cc_final: 0.8137 (tp40) REVERT: P 326 TYR cc_start: 0.7866 (m-80) cc_final: 0.7643 (m-80) REVERT: P 395 THR cc_start: 0.9281 (p) cc_final: 0.9053 (p) REVERT: P 424 ASN cc_start: 0.8607 (t0) cc_final: 0.8372 (t0) REVERT: Q 264 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7448 (mm-30) REVERT: Q 420 GLU cc_start: 0.8004 (tp30) cc_final: 0.7698 (tp30) REVERT: R 264 GLU cc_start: 0.7627 (mm-30) cc_final: 0.7219 (mm-30) REVERT: S 264 GLU cc_start: 0.7591 (mm-30) cc_final: 0.7137 (mm-30) REVERT: S 299 ASP cc_start: 0.8884 (p0) cc_final: 0.8535 (p0) REVERT: T 264 GLU cc_start: 0.7726 (mm-30) cc_final: 0.7311 (mt-10) REVERT: V 264 GLU cc_start: 0.7678 (mm-30) cc_final: 0.7322 (mm-30) REVERT: V 299 ASP cc_start: 0.8700 (p0) cc_final: 0.8410 (p0) REVERT: W 271 GLN cc_start: 0.8506 (tp40) cc_final: 0.8264 (tp40) REVERT: W 321 TYR cc_start: 0.8817 (t80) cc_final: 0.8502 (t80) REVERT: X 264 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7311 (mm-30) REVERT: X 420 GLU cc_start: 0.8048 (tp30) cc_final: 0.7822 (tp30) REVERT: Y 264 GLU cc_start: 0.7537 (mm-30) cc_final: 0.7179 (mm-30) REVERT: Y 305 GLN cc_start: 0.8240 (mt0) cc_final: 0.8000 (tt0) REVERT: Y 424 ASN cc_start: 0.8569 (t0) cc_final: 0.8358 (t0) outliers start: 89 outliers final: 72 residues processed: 820 average time/residue: 0.2255 time to fit residues: 315.8361 Evaluate side-chains 802 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 730 time to evaluate : 1.633 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 281 LEU Chi-restraints excluded: chain 3 residue 284 ILE Chi-restraints excluded: chain 3 residue 298 MET Chi-restraints excluded: chain 4 residue 281 LEU Chi-restraints excluded: chain 4 residue 284 ILE Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 7 residue 379 THR Chi-restraints excluded: chain 8 residue 418 MET Chi-restraints excluded: chain 9 residue 284 ILE Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain 9 residue 418 MET Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 371 SER Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 298 MET Chi-restraints excluded: chain G residue 418 MET Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 284 ILE Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain K residue 281 LEU Chi-restraints excluded: chain K residue 284 ILE Chi-restraints excluded: chain K residue 298 MET Chi-restraints excluded: chain L residue 281 LEU Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain P residue 418 MET Chi-restraints excluded: chain Q residue 284 ILE Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 418 MET Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 418 MET Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain V residue 284 ILE Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 280 VAL Chi-restraints excluded: chain X residue 418 MET Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 127 optimal weight: 4.9990 chunk 458 optimal weight: 6.9990 chunk 183 optimal weight: 0.9980 chunk 158 optimal weight: 0.8980 chunk 131 optimal weight: 0.9980 chunk 16 optimal weight: 0.7980 chunk 186 optimal weight: 0.9990 chunk 375 optimal weight: 0.9980 chunk 106 optimal weight: 1.9990 chunk 350 optimal weight: 0.7980 chunk 464 optimal weight: 0.9980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 313 ASN L 445 ASN X 313 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.115253 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.100777 restraints weight = 60114.924| |-----------------------------------------------------------------------------| r_work (start): 0.3298 rms_B_bonded: 2.17 r_work: 0.3183 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3044 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.3044 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8119 moved from start: 0.2757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 39202 Z= 0.130 Angle : 0.435 4.545 52700 Z= 0.238 Chirality : 0.037 0.119 6052 Planarity : 0.003 0.027 6970 Dihedral : 3.785 12.808 5372 Min Nonbonded Distance : 2.602 Molprobity Statistics. All-atom Clashscore : 3.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.49 % Favored : 99.51 % Rotamer: Outliers : 3.11 % Allowed : 27.06 % Favored : 69.84 % 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 aren not related in a simple way. whole: 1.39 (0.13), residues: 4692 helix: 3.46 (0.14), residues: 1326 sheet: 0.77 (0.11), residues: 2210 loop : -1.96 (0.17), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG 1 385 TYR 0.016 0.001 TYR X 321 PHE 0.006 0.001 PHE B 436 HIS 0.001 0.000 HIS U 383 Details of bonding type rmsd covalent geometry : bond 0.00299 (39202) covalent geometry : angle 0.43522 (52700) hydrogen bonds : bond 0.06020 ( 1976) hydrogen bonds : angle 4.39095 ( 5724) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 860 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 132 poor density : 728 time to evaluate : 1.736 Fit side-chains REVERT: 2 264 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7405 (mm-30) REVERT: 2 385 ARG cc_start: 0.7845 (ttm-80) cc_final: 0.7555 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8886 (t0) cc_final: 0.8417 (t0) REVERT: 2 447 LEU cc_start: 0.9464 (OUTLIER) cc_final: 0.9221 (pp) REVERT: 3 264 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7260 (mm-30) REVERT: 3 299 ASP cc_start: 0.8866 (p0) cc_final: 0.8665 (p0) REVERT: 4 264 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7460 (mm-30) REVERT: 4 290 TYR cc_start: 0.9042 (p90) cc_final: 0.8609 (p90) REVERT: 5 264 GLU cc_start: 0.7714 (mm-30) cc_final: 0.7256 (mm-30) REVERT: 6 264 GLU cc_start: 0.7687 (mm-30) cc_final: 0.7192 (mm-30) REVERT: 6 321 TYR cc_start: 0.8722 (t80) cc_final: 0.8410 (t80) REVERT: 7 264 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7302 (mt-10) REVERT: 7 278 ASP cc_start: 0.8737 (OUTLIER) cc_final: 0.8521 (t0) REVERT: 7 326 TYR cc_start: 0.7878 (m-80) cc_final: 0.7526 (m-80) REVERT: 8 271 GLN cc_start: 0.8521 (tp40) cc_final: 0.8321 (tp40) REVERT: 8 326 TYR cc_start: 0.7884 (m-80) cc_final: 0.7679 (m-80) REVERT: 8 424 ASN cc_start: 0.8630 (t0) cc_final: 0.8359 (t0) REVERT: 9 264 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7452 (mm-30) REVERT: 9 420 GLU cc_start: 0.8059 (tp30) cc_final: 0.7747 (tp30) REVERT: A 264 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7282 (mm-30) REVERT: B 264 GLU cc_start: 0.7569 (mm-30) cc_final: 0.7196 (mm-30) REVERT: B 299 ASP cc_start: 0.8888 (p0) cc_final: 0.8567 (p0) REVERT: B 311 ASP cc_start: 0.9184 (t0) cc_final: 0.8936 (t0) REVERT: B 385 ARG cc_start: 0.7796 (ttm170) cc_final: 0.7567 (ttm-80) REVERT: C 264 GLU cc_start: 0.7766 (mm-30) cc_final: 0.7369 (mt-10) REVERT: C 447 LEU cc_start: 0.9489 (OUTLIER) cc_final: 0.9047 (pp) REVERT: D 447 LEU cc_start: 0.9508 (OUTLIER) cc_final: 0.9011 (pp) REVERT: E 264 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7465 (mm-30) REVERT: G 264 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7306 (mm-30) REVERT: G 271 GLN cc_start: 0.8409 (tp40) cc_final: 0.8089 (tp40) REVERT: H 264 GLU cc_start: 0.7666 (mm-30) cc_final: 0.7296 (mm-30) REVERT: H 305 GLN cc_start: 0.8276 (mt0) cc_final: 0.8045 (tt0) REVERT: I 326 TYR cc_start: 0.7906 (m-80) cc_final: 0.7658 (m-80) REVERT: J 264 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7594 (mm-30) REVERT: J 385 ARG cc_start: 0.7828 (ttm-80) cc_final: 0.7541 (ttm-80) REVERT: J 424 ASN cc_start: 0.8894 (t0) cc_final: 0.8423 (t0) REVERT: J 447 LEU cc_start: 0.9468 (OUTLIER) cc_final: 0.9225 (pp) REVERT: K 264 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7123 (mm-30) REVERT: L 264 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7416 (mm-30) REVERT: L 290 TYR cc_start: 0.9041 (p90) cc_final: 0.8610 (p90) REVERT: M 264 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7252 (mm-30) REVERT: N 264 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7199 (mm-30) REVERT: N 321 TYR cc_start: 0.8726 (t80) cc_final: 0.8417 (t80) REVERT: O 264 GLU cc_start: 0.7696 (mm-30) cc_final: 0.7303 (mt-10) REVERT: O 278 ASP cc_start: 0.8735 (OUTLIER) cc_final: 0.8518 (t0) REVERT: O 326 TYR cc_start: 0.7853 (m-80) cc_final: 0.7484 (m-80) REVERT: P 271 GLN cc_start: 0.8503 (tp40) cc_final: 0.8275 (tp40) REVERT: P 326 TYR cc_start: 0.7881 (m-80) cc_final: 0.7637 (m-80) REVERT: P 424 ASN cc_start: 0.8638 (t0) cc_final: 0.8365 (t0) REVERT: Q 264 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7519 (mm-30) REVERT: Q 420 GLU cc_start: 0.8071 (tp30) cc_final: 0.7746 (tp30) REVERT: R 264 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7280 (mm-30) REVERT: S 264 GLU cc_start: 0.7573 (mm-30) cc_final: 0.7200 (mm-30) REVERT: S 299 ASP cc_start: 0.8890 (p0) cc_final: 0.8573 (p0) REVERT: T 264 GLU cc_start: 0.7770 (mm-30) cc_final: 0.7373 (mt-10) REVERT: T 447 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9047 (pp) REVERT: U 420 GLU cc_start: 0.7895 (tp30) cc_final: 0.7693 (tp30) REVERT: U 447 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9022 (pp) REVERT: V 264 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7452 (mm-30) REVERT: V 299 ASP cc_start: 0.8769 (p0) cc_final: 0.8513 (p0) REVERT: X 264 GLU cc_start: 0.7589 (mm-30) cc_final: 0.7271 (mm-30) REVERT: X 271 GLN cc_start: 0.8293 (tp40) cc_final: 0.7954 (tp40) REVERT: X 420 GLU cc_start: 0.8111 (tp30) cc_final: 0.7841 (tp30) REVERT: Y 264 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7293 (mm-30) REVERT: Y 305 GLN cc_start: 0.8282 (mt0) cc_final: 0.8036 (tt0) outliers start: 132 outliers final: 92 residues processed: 788 average time/residue: 0.2181 time to fit residues: 295.6154 Evaluate side-chains 779 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 100 poor density : 679 time to evaluate : 1.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 284 ILE Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 284 ILE Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 284 ILE Chi-restraints excluded: chain 3 residue 298 MET Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 4 residue 284 ILE Chi-restraints excluded: chain 4 residue 298 MET Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 275 GLU Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 298 MET Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 5 residue 418 MET Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 278 ASP Chi-restraints excluded: chain 7 residue 379 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 8 residue 418 MET Chi-restraints excluded: chain 9 residue 284 ILE Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain 9 residue 418 MET Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain C residue 280 VAL Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 371 SER Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 298 MET Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain G residue 418 MET Chi-restraints excluded: chain H residue 284 ILE Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 284 ILE Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 284 ILE Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain K residue 284 ILE Chi-restraints excluded: chain K residue 298 MET Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain L residue 284 ILE Chi-restraints excluded: chain L residue 298 MET Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 275 GLU Chi-restraints excluded: chain M residue 280 VAL Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain O residue 278 ASP Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain P residue 418 MET Chi-restraints excluded: chain Q residue 280 VAL Chi-restraints excluded: chain Q residue 284 ILE Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 418 MET Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 418 MET Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain U residue 447 LEU Chi-restraints excluded: chain V residue 284 ILE Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain X residue 418 MET Chi-restraints excluded: chain Y residue 284 ILE Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 422 optimal weight: 0.7980 chunk 293 optimal weight: 1.9990 chunk 37 optimal weight: 0.9980 chunk 115 optimal weight: 0.4980 chunk 164 optimal weight: 5.9990 chunk 237 optimal weight: 4.9990 chunk 216 optimal weight: 5.9990 chunk 68 optimal weight: 2.9990 chunk 356 optimal weight: 5.9990 chunk 143 optimal weight: 0.9980 chunk 202 optimal weight: 3.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 8 297 GLN G 313 ASN P 297 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3459 r_free = 0.3459 target = 0.112377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.097917 restraints weight = 60041.506| |-----------------------------------------------------------------------------| r_work (start): 0.3286 rms_B_bonded: 2.14 r_work: 0.3172 rms_B_bonded: 2.57 restraints_weight: 0.5000 r_work: 0.3034 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.3034 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8117 moved from start: 0.2927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 39202 Z= 0.144 Angle : 0.452 4.790 52700 Z= 0.247 Chirality : 0.037 0.120 6052 Planarity : 0.003 0.026 6970 Dihedral : 3.866 13.396 5372 Min Nonbonded Distance : 2.579 Molprobity Statistics. All-atom Clashscore : 3.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Rotamer: Outliers : 3.41 % Allowed : 27.08 % Favored : 69.51 % 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 aren not related in a simple way. whole: 1.37 (0.13), residues: 4692 helix: 3.57 (0.13), residues: 1326 sheet: 0.70 (0.11), residues: 2210 loop : -1.97 (0.18), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG S 385 TYR 0.015 0.001 TYR X 321 PHE 0.007 0.001 PHE B 436 HIS 0.001 0.000 HIS 2 383 Details of bonding type rmsd covalent geometry : bond 0.00337 (39202) covalent geometry : angle 0.45241 (52700) hydrogen bonds : bond 0.06271 ( 1976) hydrogen bonds : angle 4.40339 ( 5724) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 847 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 145 poor density : 702 time to evaluate : 1.713 Fit side-chains REVERT: 2 385 ARG cc_start: 0.7841 (ttm-80) cc_final: 0.7575 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8891 (t0) cc_final: 0.8511 (t0) REVERT: 2 447 LEU cc_start: 0.9452 (OUTLIER) cc_final: 0.9216 (pp) REVERT: 3 264 GLU cc_start: 0.7669 (mm-30) cc_final: 0.7197 (mm-30) REVERT: 4 264 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7481 (mm-30) REVERT: 5 264 GLU cc_start: 0.7716 (mm-30) cc_final: 0.7261 (mm-30) REVERT: 6 264 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7203 (mm-30) REVERT: 6 321 TYR cc_start: 0.8702 (t80) cc_final: 0.8365 (t80) REVERT: 6 326 TYR cc_start: 0.7885 (m-80) cc_final: 0.7648 (m-80) REVERT: 7 264 GLU cc_start: 0.7730 (mm-30) cc_final: 0.7345 (mt-10) REVERT: 7 278 ASP cc_start: 0.8803 (OUTLIER) cc_final: 0.8583 (t0) REVERT: 7 326 TYR cc_start: 0.7967 (m-80) cc_final: 0.7591 (m-80) REVERT: 8 271 GLN cc_start: 0.8530 (tp40) cc_final: 0.8278 (tp40) REVERT: 8 326 TYR cc_start: 0.7815 (m-80) cc_final: 0.7591 (m-80) REVERT: 8 424 ASN cc_start: 0.8641 (t0) cc_final: 0.8385 (t0) REVERT: 9 264 GLU cc_start: 0.7859 (mm-30) cc_final: 0.7487 (mm-30) REVERT: 9 420 GLU cc_start: 0.8070 (tp30) cc_final: 0.7758 (tp30) REVERT: A 264 GLU cc_start: 0.7800 (mm-30) cc_final: 0.7323 (mm-30) REVERT: B 264 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7215 (mm-30) REVERT: B 299 ASP cc_start: 0.8947 (p0) cc_final: 0.8557 (p0) REVERT: B 311 ASP cc_start: 0.9175 (t0) cc_final: 0.8931 (t0) REVERT: B 385 ARG cc_start: 0.7768 (ttm170) cc_final: 0.7537 (ttm-80) REVERT: C 264 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7391 (mt-10) REVERT: C 326 TYR cc_start: 0.7857 (m-80) cc_final: 0.7613 (m-80) REVERT: C 447 LEU cc_start: 0.9457 (OUTLIER) cc_final: 0.8963 (pp) REVERT: D 447 LEU cc_start: 0.9498 (OUTLIER) cc_final: 0.9044 (pp) REVERT: E 264 GLU cc_start: 0.7756 (mm-30) cc_final: 0.7402 (mm-30) REVERT: F 264 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7391 (mm-30) REVERT: G 264 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7271 (mm-30) REVERT: G 271 GLN cc_start: 0.8401 (tp40) cc_final: 0.8099 (tp40) REVERT: H 264 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7228 (mm-30) REVERT: I 326 TYR cc_start: 0.7908 (m-80) cc_final: 0.7672 (m-80) REVERT: J 264 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7454 (mm-30) REVERT: J 385 ARG cc_start: 0.7836 (ttm-80) cc_final: 0.7575 (ttm-80) REVERT: J 424 ASN cc_start: 0.8889 (t0) cc_final: 0.8507 (t0) REVERT: J 447 LEU cc_start: 0.9452 (OUTLIER) cc_final: 0.9214 (pp) REVERT: K 264 GLU cc_start: 0.7673 (mm-30) cc_final: 0.7210 (mm-30) REVERT: L 264 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7543 (mm-30) REVERT: M 264 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7256 (mm-30) REVERT: N 264 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7208 (mm-30) REVERT: N 321 TYR cc_start: 0.8699 (t80) cc_final: 0.8357 (t80) REVERT: N 326 TYR cc_start: 0.7869 (m-80) cc_final: 0.7631 (m-80) REVERT: O 264 GLU cc_start: 0.7720 (mm-30) cc_final: 0.7338 (mt-10) REVERT: O 278 ASP cc_start: 0.8798 (OUTLIER) cc_final: 0.8577 (t0) REVERT: O 326 TYR cc_start: 0.7994 (m-80) cc_final: 0.7623 (m-80) REVERT: P 271 GLN cc_start: 0.8535 (tp40) cc_final: 0.8291 (tp40) REVERT: P 326 TYR cc_start: 0.7817 (m-80) cc_final: 0.7596 (m-80) REVERT: P 424 ASN cc_start: 0.8644 (t0) cc_final: 0.8388 (t0) REVERT: Q 264 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7499 (mm-30) REVERT: Q 420 GLU cc_start: 0.8082 (tp30) cc_final: 0.7771 (tp30) REVERT: R 264 GLU cc_start: 0.7798 (mm-30) cc_final: 0.7321 (mm-30) REVERT: S 264 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7220 (mm-30) REVERT: S 299 ASP cc_start: 0.8945 (p0) cc_final: 0.8557 (p0) REVERT: T 264 GLU cc_start: 0.7774 (mm-30) cc_final: 0.7398 (mt-10) REVERT: T 326 TYR cc_start: 0.7869 (m-80) cc_final: 0.7627 (m-80) REVERT: T 447 LEU cc_start: 0.9487 (OUTLIER) cc_final: 0.9033 (pp) REVERT: U 326 TYR cc_start: 0.8169 (m-80) cc_final: 0.7953 (m-80) REVERT: U 420 GLU cc_start: 0.7821 (tp30) cc_final: 0.7593 (tp30) REVERT: U 447 LEU cc_start: 0.9496 (OUTLIER) cc_final: 0.9044 (pp) REVERT: V 264 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7400 (mm-30) REVERT: V 299 ASP cc_start: 0.8802 (p0) cc_final: 0.8547 (p0) REVERT: W 264 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7388 (mm-30) REVERT: X 264 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7272 (mm-30) REVERT: X 271 GLN cc_start: 0.8334 (tp40) cc_final: 0.8057 (tp40) REVERT: Y 264 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7219 (mm-30) outliers start: 145 outliers final: 112 residues processed: 776 average time/residue: 0.2186 time to fit residues: 291.1015 Evaluate side-chains 785 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 665 time to evaluate : 1.672 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 284 ILE Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 284 ILE Chi-restraints excluded: chain 2 residue 296 ILE Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 280 VAL Chi-restraints excluded: chain 3 residue 284 ILE Chi-restraints excluded: chain 3 residue 298 MET Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 4 residue 284 ILE Chi-restraints excluded: chain 4 residue 298 MET Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 275 GLU Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 298 MET Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 5 residue 418 MET Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 278 ASP Chi-restraints excluded: chain 7 residue 280 VAL Chi-restraints excluded: chain 7 residue 379 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 8 residue 298 MET Chi-restraints excluded: chain 8 residue 418 MET Chi-restraints excluded: chain 9 residue 280 VAL Chi-restraints excluded: chain 9 residue 284 ILE Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain 9 residue 418 MET Chi-restraints excluded: chain 9 residue 447 LEU Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain A residue 284 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 280 VAL Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain D residue 284 ILE Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 418 MET Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 371 SER Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 298 MET Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain H residue 284 ILE Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 284 ILE Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 284 ILE Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain K residue 280 VAL Chi-restraints excluded: chain K residue 284 ILE Chi-restraints excluded: chain K residue 298 MET Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain L residue 281 LEU Chi-restraints excluded: chain L residue 284 ILE Chi-restraints excluded: chain L residue 298 MET Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 275 GLU Chi-restraints excluded: chain M residue 280 VAL Chi-restraints excluded: chain M residue 298 MET Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain M residue 418 MET Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain O residue 278 ASP Chi-restraints excluded: chain O residue 280 VAL Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain P residue 298 MET Chi-restraints excluded: chain P residue 418 MET Chi-restraints excluded: chain Q residue 280 VAL Chi-restraints excluded: chain Q residue 284 ILE Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 418 MET Chi-restraints excluded: chain Q residue 447 LEU Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 284 ILE Chi-restraints excluded: chain R residue 298 MET Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain T residue 280 VAL Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 284 ILE Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain U residue 447 LEU Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain Y residue 284 ILE Chi-restraints excluded: chain Y residue 371 SER Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 322 optimal weight: 0.2980 chunk 149 optimal weight: 2.9990 chunk 139 optimal weight: 5.9990 chunk 41 optimal weight: 5.9990 chunk 37 optimal weight: 4.9990 chunk 101 optimal weight: 0.7980 chunk 389 optimal weight: 1.9990 chunk 363 optimal weight: 1.9990 chunk 373 optimal weight: 4.9990 chunk 39 optimal weight: 0.9980 chunk 46 optimal weight: 2.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3445 r_free = 0.3445 target = 0.111379 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.096947 restraints weight = 60217.866| |-----------------------------------------------------------------------------| r_work (start): 0.3270 rms_B_bonded: 2.14 r_work: 0.3155 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work: 0.3017 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.3017 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.2996 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 39202 Z= 0.159 Angle : 0.469 4.668 52700 Z= 0.256 Chirality : 0.038 0.121 6052 Planarity : 0.003 0.027 6970 Dihedral : 3.953 13.882 5372 Min Nonbonded Distance : 2.564 Molprobity Statistics. All-atom Clashscore : 2.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.47 % Favored : 98.53 % Rotamer: Outliers : 3.74 % Allowed : 26.87 % Favored : 69.39 % 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 aren not related in a simple way. whole: 1.27 (0.13), residues: 4692 helix: 3.66 (0.13), residues: 1326 sheet: 0.53 (0.11), residues: 2278 loop : -2.20 (0.18), residues: 1088 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG S 385 TYR 0.014 0.001 TYR C 321 PHE 0.007 0.001 PHE S 436 HIS 0.001 0.000 HIS J 383 Details of bonding type rmsd covalent geometry : bond 0.00378 (39202) covalent geometry : angle 0.46915 (52700) hydrogen bonds : bond 0.06574 ( 1976) hydrogen bonds : angle 4.43309 ( 5724) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 831 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 159 poor density : 672 time to evaluate : 1.692 Fit side-chains REVERT: 1 326 TYR cc_start: 0.7996 (m-80) cc_final: 0.7679 (m-80) REVERT: 2 385 ARG cc_start: 0.7846 (ttm-80) cc_final: 0.7609 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8875 (t0) cc_final: 0.8485 (t0) REVERT: 2 447 LEU cc_start: 0.9449 (OUTLIER) cc_final: 0.9211 (pp) REVERT: 3 264 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7231 (mm-30) REVERT: 4 264 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7514 (mm-30) REVERT: 5 264 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7296 (mm-30) REVERT: 5 311 ASP cc_start: 0.9369 (t0) cc_final: 0.9157 (t0) REVERT: 6 264 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7211 (mm-30) REVERT: 6 321 TYR cc_start: 0.8704 (t80) cc_final: 0.8367 (t80) REVERT: 6 326 TYR cc_start: 0.7993 (m-80) cc_final: 0.7757 (m-80) REVERT: 7 264 GLU cc_start: 0.7685 (mm-30) cc_final: 0.7324 (mt-10) REVERT: 7 278 ASP cc_start: 0.8831 (OUTLIER) cc_final: 0.8614 (t0) REVERT: 7 326 TYR cc_start: 0.7955 (m-80) cc_final: 0.7574 (m-80) REVERT: 8 271 GLN cc_start: 0.8539 (tp40) cc_final: 0.8295 (tp40) REVERT: 8 326 TYR cc_start: 0.7856 (m-80) cc_final: 0.7627 (m-80) REVERT: 8 393 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.8160 (ttp80) REVERT: 9 264 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7540 (mm-30) REVERT: A 264 GLU cc_start: 0.7776 (mm-30) cc_final: 0.7420 (mt-10) REVERT: B 264 GLU cc_start: 0.7621 (mm-30) cc_final: 0.7221 (mm-30) REVERT: B 299 ASP cc_start: 0.8938 (p0) cc_final: 0.8653 (p0) REVERT: B 326 TYR cc_start: 0.8028 (m-80) cc_final: 0.7796 (m-80) REVERT: B 385 ARG cc_start: 0.7765 (ttm170) cc_final: 0.7490 (ttm-80) REVERT: C 264 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7425 (mt-10) REVERT: C 326 TYR cc_start: 0.7939 (m-80) cc_final: 0.7710 (m-80) REVERT: C 447 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.8913 (pp) REVERT: D 447 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.9086 (pp) REVERT: E 264 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7410 (mm-30) REVERT: F 264 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7567 (mm-30) REVERT: G 264 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7245 (mm-30) REVERT: G 271 GLN cc_start: 0.8389 (tp40) cc_final: 0.8101 (tp40) REVERT: G 278 ASP cc_start: 0.8651 (m-30) cc_final: 0.8417 (m-30) REVERT: H 264 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7333 (mm-30) REVERT: H 420 GLU cc_start: 0.7850 (tp30) cc_final: 0.7506 (tp30) REVERT: I 326 TYR cc_start: 0.8028 (m-80) cc_final: 0.7817 (m-80) REVERT: J 264 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7538 (mm-30) REVERT: J 311 ASP cc_start: 0.9233 (t0) cc_final: 0.8989 (t0) REVERT: J 385 ARG cc_start: 0.7843 (ttm-80) cc_final: 0.7608 (ttm-80) REVERT: J 393 ARG cc_start: 0.8868 (OUTLIER) cc_final: 0.8623 (ttt-90) REVERT: J 424 ASN cc_start: 0.8875 (t0) cc_final: 0.8481 (t0) REVERT: J 447 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9214 (pp) REVERT: K 264 GLU cc_start: 0.7704 (mm-30) cc_final: 0.7236 (mm-30) REVERT: L 264 GLU cc_start: 0.7993 (mm-30) cc_final: 0.7515 (mm-30) REVERT: M 264 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7290 (mm-30) REVERT: M 311 ASP cc_start: 0.9375 (t0) cc_final: 0.9163 (t0) REVERT: M 326 TYR cc_start: 0.8031 (m-80) cc_final: 0.7649 (m-80) REVERT: N 264 GLU cc_start: 0.7732 (mm-30) cc_final: 0.7214 (mm-30) REVERT: N 321 TYR cc_start: 0.8699 (t80) cc_final: 0.8349 (t80) REVERT: N 326 TYR cc_start: 0.7976 (m-80) cc_final: 0.7739 (m-80) REVERT: O 264 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7319 (mt-10) REVERT: O 278 ASP cc_start: 0.8827 (OUTLIER) cc_final: 0.8608 (t0) REVERT: O 326 TYR cc_start: 0.7940 (m-80) cc_final: 0.7560 (m-80) REVERT: P 271 GLN cc_start: 0.8548 (tp40) cc_final: 0.8282 (tp40) REVERT: P 326 TYR cc_start: 0.7876 (m-80) cc_final: 0.7656 (m-80) REVERT: P 393 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8142 (ttp80) REVERT: Q 264 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7550 (mm-30) REVERT: R 264 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7422 (mt-10) REVERT: S 264 GLU cc_start: 0.7659 (mm-30) cc_final: 0.7256 (mm-30) REVERT: S 299 ASP cc_start: 0.8945 (p0) cc_final: 0.8638 (p0) REVERT: S 326 TYR cc_start: 0.8025 (m-80) cc_final: 0.7787 (m-80) REVERT: T 264 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7429 (mt-10) REVERT: T 326 TYR cc_start: 0.7929 (m-80) cc_final: 0.7698 (m-80) REVERT: T 447 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.8922 (pp) REVERT: U 326 TYR cc_start: 0.8055 (m-80) cc_final: 0.7849 (m-80) REVERT: U 420 GLU cc_start: 0.7843 (tp30) cc_final: 0.7602 (tp30) REVERT: U 447 LEU cc_start: 0.9502 (OUTLIER) cc_final: 0.9084 (pp) REVERT: V 264 GLU cc_start: 0.7762 (mm-30) cc_final: 0.7435 (mm-30) REVERT: V 299 ASP cc_start: 0.8833 (p0) cc_final: 0.8604 (p0) REVERT: W 264 GLU cc_start: 0.7951 (mm-30) cc_final: 0.7564 (mm-30) REVERT: X 264 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7250 (mm-30) REVERT: X 271 GLN cc_start: 0.8412 (tp40) cc_final: 0.8110 (tp40) REVERT: X 278 ASP cc_start: 0.8648 (m-30) cc_final: 0.8417 (m-30) REVERT: X 311 ASP cc_start: 0.9310 (t0) cc_final: 0.9100 (t0) REVERT: Y 264 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7335 (mm-30) outliers start: 159 outliers final: 127 residues processed: 754 average time/residue: 0.2154 time to fit residues: 276.8764 Evaluate side-chains 779 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 138 poor density : 641 time to evaluate : 1.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 284 ILE Chi-restraints excluded: chain 1 residue 317 THR Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 284 ILE Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 280 VAL Chi-restraints excluded: chain 3 residue 284 ILE Chi-restraints excluded: chain 3 residue 298 MET Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 4 residue 284 ILE Chi-restraints excluded: chain 4 residue 298 MET Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 275 GLU Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 298 MET Chi-restraints excluded: chain 5 residue 371 SER Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 5 residue 418 MET Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 278 ASP Chi-restraints excluded: chain 7 residue 280 VAL Chi-restraints excluded: chain 7 residue 379 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 8 residue 298 MET Chi-restraints excluded: chain 8 residue 393 ARG Chi-restraints excluded: chain 8 residue 418 MET Chi-restraints excluded: chain 9 residue 280 VAL Chi-restraints excluded: chain 9 residue 284 ILE Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain 9 residue 447 LEU Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain A residue 284 ILE Chi-restraints excluded: chain A residue 298 MET Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 298 MET Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 280 VAL Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 298 MET Chi-restraints excluded: chain C residue 371 SER Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain D residue 284 ILE Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain E residue 280 VAL Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain E residue 418 MET Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 371 SER Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 298 MET Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain H residue 284 ILE Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 284 ILE Chi-restraints excluded: chain I residue 298 MET Chi-restraints excluded: chain I residue 317 THR Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 284 ILE Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 393 ARG Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain K residue 280 VAL Chi-restraints excluded: chain K residue 281 LEU Chi-restraints excluded: chain K residue 284 ILE Chi-restraints excluded: chain K residue 298 MET Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain L residue 281 LEU Chi-restraints excluded: chain L residue 284 ILE Chi-restraints excluded: chain L residue 298 MET Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 275 GLU Chi-restraints excluded: chain M residue 280 VAL Chi-restraints excluded: chain M residue 298 MET Chi-restraints excluded: chain M residue 371 SER Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain M residue 418 MET Chi-restraints excluded: chain N residue 295 ASP Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain O residue 278 ASP Chi-restraints excluded: chain O residue 280 VAL Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain P residue 298 MET Chi-restraints excluded: chain P residue 393 ARG Chi-restraints excluded: chain P residue 418 MET Chi-restraints excluded: chain Q residue 280 VAL Chi-restraints excluded: chain Q residue 284 ILE Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain Q residue 447 LEU Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 284 ILE Chi-restraints excluded: chain R residue 298 MET Chi-restraints excluded: chain R residue 371 SER Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 298 MET Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain S residue 447 LEU Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 298 MET Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 284 ILE Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 371 SER Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain U residue 447 LEU Chi-restraints excluded: chain V residue 284 ILE Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 371 SER Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain Y residue 284 ILE Chi-restraints excluded: chain Y residue 371 SER Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 112 optimal weight: 0.7980 chunk 383 optimal weight: 0.0980 chunk 253 optimal weight: 0.7980 chunk 197 optimal weight: 0.9980 chunk 232 optimal weight: 0.7980 chunk 82 optimal weight: 0.5980 chunk 321 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 chunk 421 optimal weight: 0.9990 chunk 128 optimal weight: 0.2980 chunk 355 optimal weight: 0.9990 overall best weight: 0.5180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3508 r_free = 0.3508 target = 0.117320 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.102516 restraints weight = 58723.068| |-----------------------------------------------------------------------------| r_work (start): 0.3333 rms_B_bonded: 2.15 r_work: 0.3215 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3077 rms_B_bonded: 4.47 restraints_weight: 0.2500 r_work (final): 0.3077 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8077 moved from start: 0.3116 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 39202 Z= 0.102 Angle : 0.425 4.402 52700 Z= 0.232 Chirality : 0.037 0.118 6052 Planarity : 0.003 0.026 6970 Dihedral : 3.777 13.480 5372 Min Nonbonded Distance : 2.576 Molprobity Statistics. All-atom Clashscore : 3.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.32 % Favored : 99.68 % Rotamer: Outliers : 3.06 % Allowed : 27.69 % Favored : 69.25 % 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 aren not related in a simple way. whole: 1.57 (0.13), residues: 4692 helix: 3.99 (0.13), residues: 1326 sheet: 0.67 (0.11), residues: 2210 loop : -1.89 (0.18), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG S 385 TYR 0.014 0.001 TYR G 321 PHE 0.006 0.001 PHE M 436 HIS 0.001 0.000 HIS 2 383 Details of bonding type rmsd covalent geometry : bond 0.00223 (39202) covalent geometry : angle 0.42531 (52700) hydrogen bonds : bond 0.04984 ( 1976) hydrogen bonds : angle 4.17991 ( 5724) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 867 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 130 poor density : 737 time to evaluate : 1.585 Fit side-chains REVERT: 1 264 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7105 (mt-10) REVERT: 1 278 ASP cc_start: 0.8434 (m-30) cc_final: 0.8196 (t0) REVERT: 1 290 TYR cc_start: 0.9072 (p90) cc_final: 0.8634 (p90) REVERT: 2 385 ARG cc_start: 0.7809 (ttm-80) cc_final: 0.7543 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8866 (t0) cc_final: 0.8475 (t0) REVERT: 2 447 LEU cc_start: 0.9458 (OUTLIER) cc_final: 0.9229 (pp) REVERT: 3 264 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7169 (mm-30) REVERT: 4 264 GLU cc_start: 0.7887 (mm-30) cc_final: 0.7520 (mm-30) REVERT: 5 264 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7242 (mm-30) REVERT: 6 264 GLU cc_start: 0.7597 (mm-30) cc_final: 0.7111 (mm-30) REVERT: 6 321 TYR cc_start: 0.8733 (t80) cc_final: 0.8382 (t80) REVERT: 7 264 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7269 (mt-10) REVERT: 7 326 TYR cc_start: 0.7845 (m-80) cc_final: 0.7518 (m-80) REVERT: 8 271 GLN cc_start: 0.8485 (tp40) cc_final: 0.8236 (tp40) REVERT: 8 278 ASP cc_start: 0.8441 (m-30) cc_final: 0.8155 (m-30) REVERT: 8 433 THR cc_start: 0.7791 (m) cc_final: 0.7589 (m) REVERT: 9 264 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7506 (mm-30) REVERT: 9 420 GLU cc_start: 0.7976 (tp30) cc_final: 0.7647 (tp30) REVERT: A 264 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7313 (mm-30) REVERT: B 264 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7173 (mm-30) REVERT: B 299 ASP cc_start: 0.8907 (p0) cc_final: 0.8619 (p0) REVERT: B 385 ARG cc_start: 0.7725 (ttm170) cc_final: 0.7494 (ttm-80) REVERT: C 264 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7203 (mt-10) REVERT: C 447 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9045 (pp) REVERT: D 447 LEU cc_start: 0.9501 (OUTLIER) cc_final: 0.8986 (pp) REVERT: E 264 GLU cc_start: 0.7730 (mm-30) cc_final: 0.7352 (mm-30) REVERT: F 321 TYR cc_start: 0.8817 (t80) cc_final: 0.8533 (t80) REVERT: G 264 GLU cc_start: 0.7570 (mm-30) cc_final: 0.7258 (mm-30) REVERT: G 271 GLN cc_start: 0.8332 (tp40) cc_final: 0.8035 (tp40) REVERT: H 264 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7225 (mm-30) REVERT: H 420 GLU cc_start: 0.7694 (tp30) cc_final: 0.7399 (tp30) REVERT: H 433 THR cc_start: 0.7732 (m) cc_final: 0.7515 (m) REVERT: I 278 ASP cc_start: 0.8462 (m-30) cc_final: 0.8218 (t0) REVERT: I 290 TYR cc_start: 0.9070 (p90) cc_final: 0.8631 (p90) REVERT: J 264 GLU cc_start: 0.7773 (mm-30) cc_final: 0.7352 (mm-30) REVERT: J 311 ASP cc_start: 0.9223 (t0) cc_final: 0.8986 (t0) REVERT: J 385 ARG cc_start: 0.7793 (ttm-80) cc_final: 0.7528 (ttm-80) REVERT: J 393 ARG cc_start: 0.8850 (OUTLIER) cc_final: 0.8622 (ttt-90) REVERT: J 424 ASN cc_start: 0.8860 (t0) cc_final: 0.8472 (t0) REVERT: J 447 LEU cc_start: 0.9461 (OUTLIER) cc_final: 0.9232 (pp) REVERT: K 264 GLU cc_start: 0.7602 (mm-30) cc_final: 0.7137 (mm-30) REVERT: L 264 GLU cc_start: 0.7891 (mm-30) cc_final: 0.7523 (mm-30) REVERT: M 264 GLU cc_start: 0.7697 (mm-30) cc_final: 0.7240 (mm-30) REVERT: N 264 GLU cc_start: 0.7600 (mm-30) cc_final: 0.7112 (mm-30) REVERT: N 321 TYR cc_start: 0.8738 (t80) cc_final: 0.8385 (t80) REVERT: O 264 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7263 (mt-10) REVERT: O 326 TYR cc_start: 0.7844 (m-80) cc_final: 0.7521 (m-80) REVERT: P 271 GLN cc_start: 0.8486 (tp40) cc_final: 0.8218 (tp40) REVERT: P 278 ASP cc_start: 0.8474 (m-30) cc_final: 0.8091 (m-30) REVERT: P 433 THR cc_start: 0.7760 (m) cc_final: 0.7543 (m) REVERT: Q 264 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7510 (mm-30) REVERT: Q 420 GLU cc_start: 0.7978 (tp30) cc_final: 0.7667 (tp30) REVERT: R 264 GLU cc_start: 0.7750 (mm-30) cc_final: 0.7319 (mm-30) REVERT: S 264 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7189 (mm-30) REVERT: S 299 ASP cc_start: 0.8924 (p0) cc_final: 0.8528 (p0) REVERT: S 393 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.8543 (ttt-90) REVERT: T 264 GLU cc_start: 0.7635 (mm-30) cc_final: 0.7204 (mt-10) REVERT: T 447 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9050 (pp) REVERT: U 326 TYR cc_start: 0.8013 (m-80) cc_final: 0.7736 (m-80) REVERT: U 447 LEU cc_start: 0.9503 (OUTLIER) cc_final: 0.8983 (pp) REVERT: V 264 GLU cc_start: 0.7727 (mm-30) cc_final: 0.7347 (mm-30) REVERT: V 299 ASP cc_start: 0.8749 (p0) cc_final: 0.8527 (p0) REVERT: W 321 TYR cc_start: 0.8824 (t80) cc_final: 0.8525 (t80) REVERT: X 264 GLU cc_start: 0.7586 (mm-30) cc_final: 0.7210 (mm-30) REVERT: X 271 GLN cc_start: 0.8272 (tp40) cc_final: 0.8013 (tp40) REVERT: Y 264 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7221 (mm-30) REVERT: Y 420 GLU cc_start: 0.7675 (tp30) cc_final: 0.7374 (tp30) REVERT: Y 433 THR cc_start: 0.7709 (m) cc_final: 0.7492 (m) outliers start: 130 outliers final: 86 residues processed: 794 average time/residue: 0.2090 time to fit residues: 283.1361 Evaluate side-chains 799 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 705 time to evaluate : 1.718 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 284 ILE Chi-restraints excluded: chain 1 residue 317 THR Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 284 ILE Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 3 residue 418 MET Chi-restraints excluded: chain 4 residue 298 MET Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 298 MET Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 5 residue 418 MET Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 9 residue 280 VAL Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain A residue 284 ILE Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 371 SER Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain H residue 284 ILE Chi-restraints excluded: chain H residue 371 SER Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 317 THR Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 284 ILE Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 393 ARG Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 418 MET Chi-restraints excluded: chain L residue 281 LEU Chi-restraints excluded: chain L residue 284 ILE Chi-restraints excluded: chain L residue 298 MET Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 280 VAL Chi-restraints excluded: chain M residue 298 MET Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain N residue 295 ASP Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain Q residue 280 VAL Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 284 ILE Chi-restraints excluded: chain R residue 418 MET Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain S residue 393 ARG Chi-restraints excluded: chain S residue 447 LEU Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 371 SER Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 371 SER Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain U residue 447 LEU Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 371 SER Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain Y residue 284 ILE Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 13 optimal weight: 2.9990 chunk 193 optimal weight: 0.7980 chunk 72 optimal weight: 0.7980 chunk 439 optimal weight: 0.0980 chunk 257 optimal weight: 1.9990 chunk 431 optimal weight: 0.7980 chunk 221 optimal weight: 3.9990 chunk 469 optimal weight: 0.8980 chunk 301 optimal weight: 3.9990 chunk 162 optimal weight: 0.7980 chunk 247 optimal weight: 3.9990 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 313 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3499 r_free = 0.3499 target = 0.116507 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.101588 restraints weight = 59375.327| |-----------------------------------------------------------------------------| r_work (start): 0.3322 rms_B_bonded: 2.18 r_work: 0.3203 rms_B_bonded: 2.63 restraints_weight: 0.5000 r_work: 0.3064 rms_B_bonded: 4.53 restraints_weight: 0.2500 r_work (final): 0.3064 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8095 moved from start: 0.3150 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 39202 Z= 0.112 Angle : 0.441 8.825 52700 Z= 0.238 Chirality : 0.037 0.118 6052 Planarity : 0.003 0.026 6970 Dihedral : 3.767 13.064 5372 Min Nonbonded Distance : 2.550 Molprobity Statistics. All-atom Clashscore : 3.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Rotamer: Outliers : 2.85 % Allowed : 27.41 % Favored : 69.74 % 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 aren not related in a simple way. whole: 1.58 (0.13), residues: 4692 helix: 3.96 (0.13), residues: 1326 sheet: 0.71 (0.11), residues: 2210 loop : -1.91 (0.18), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG S 385 TYR 0.014 0.001 TYR T 321 PHE 0.006 0.001 PHE P 436 HIS 0.001 0.000 HIS Y 383 Details of bonding type rmsd covalent geometry : bond 0.00253 (39202) covalent geometry : angle 0.44088 (52700) hydrogen bonds : bond 0.05288 ( 1976) hydrogen bonds : angle 4.20013 ( 5724) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 848 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 121 poor density : 727 time to evaluate : 1.766 Fit side-chains REVERT: 2 385 ARG cc_start: 0.7824 (ttm-80) cc_final: 0.7552 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8877 (t0) cc_final: 0.8484 (t0) REVERT: 2 447 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9229 (pp) REVERT: 3 264 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7167 (mm-30) REVERT: 4 264 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7555 (mm-30) REVERT: 5 264 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7232 (mm-30) REVERT: 5 326 TYR cc_start: 0.7931 (m-80) cc_final: 0.7571 (m-80) REVERT: 6 264 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7172 (mm-30) REVERT: 7 264 GLU cc_start: 0.7664 (mm-30) cc_final: 0.7279 (mt-10) REVERT: 7 326 TYR cc_start: 0.7900 (m-80) cc_final: 0.7531 (m-80) REVERT: 8 271 GLN cc_start: 0.8428 (tp40) cc_final: 0.8177 (tp40) REVERT: 8 278 ASP cc_start: 0.8491 (m-30) cc_final: 0.8158 (m-30) REVERT: 9 264 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7346 (mm-30) REVERT: A 264 GLU cc_start: 0.7736 (mm-30) cc_final: 0.7300 (mm-30) REVERT: B 264 GLU cc_start: 0.7620 (mm-30) cc_final: 0.7206 (mm-30) REVERT: B 299 ASP cc_start: 0.8907 (p0) cc_final: 0.8620 (p0) REVERT: B 311 ASP cc_start: 0.9187 (t0) cc_final: 0.8910 (t0) REVERT: B 385 ARG cc_start: 0.7748 (ttm170) cc_final: 0.7513 (ttm-80) REVERT: C 264 GLU cc_start: 0.7679 (mm-30) cc_final: 0.7228 (mt-10) REVERT: C 447 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9048 (pp) REVERT: D 447 LEU cc_start: 0.9506 (OUTLIER) cc_final: 0.8987 (pp) REVERT: E 264 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7382 (mm-30) REVERT: F 278 ASP cc_start: 0.8740 (t0) cc_final: 0.8409 (m-30) REVERT: F 321 TYR cc_start: 0.8831 (t80) cc_final: 0.8542 (t80) REVERT: G 264 GLU cc_start: 0.7617 (mm-30) cc_final: 0.7263 (mm-30) REVERT: G 271 GLN cc_start: 0.8316 (tp40) cc_final: 0.7893 (tp40) REVERT: G 437 ASP cc_start: 0.8405 (t0) cc_final: 0.8157 (t0) REVERT: H 264 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7203 (mm-30) REVERT: H 420 GLU cc_start: 0.7770 (tp30) cc_final: 0.7442 (tp30) REVERT: J 264 GLU cc_start: 0.7752 (mm-30) cc_final: 0.7371 (mm-30) REVERT: J 385 ARG cc_start: 0.7811 (ttm-80) cc_final: 0.7545 (ttm-80) REVERT: J 393 ARG cc_start: 0.8842 (OUTLIER) cc_final: 0.8613 (ttt-90) REVERT: J 424 ASN cc_start: 0.8877 (t0) cc_final: 0.8481 (t0) REVERT: J 447 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9229 (pp) REVERT: K 264 GLU cc_start: 0.7592 (mm-30) cc_final: 0.7130 (mm-30) REVERT: L 264 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7569 (mm-30) REVERT: M 264 GLU cc_start: 0.7696 (mm-30) cc_final: 0.7257 (mm-30) REVERT: N 264 GLU cc_start: 0.7628 (mm-30) cc_final: 0.7143 (mm-30) REVERT: O 264 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7276 (mt-10) REVERT: O 326 TYR cc_start: 0.7885 (m-80) cc_final: 0.7519 (m-80) REVERT: P 271 GLN cc_start: 0.8414 (tp40) cc_final: 0.8173 (tp40) REVERT: P 278 ASP cc_start: 0.8497 (m-30) cc_final: 0.8214 (m-30) REVERT: Q 264 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7346 (mm-30) REVERT: R 264 GLU cc_start: 0.7733 (mm-30) cc_final: 0.7297 (mm-30) REVERT: S 264 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7211 (mm-30) REVERT: S 299 ASP cc_start: 0.8929 (p0) cc_final: 0.8603 (p0) REVERT: T 264 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7235 (mt-10) REVERT: T 447 LEU cc_start: 0.9489 (OUTLIER) cc_final: 0.9046 (pp) REVERT: U 326 TYR cc_start: 0.8039 (m-80) cc_final: 0.7779 (m-80) REVERT: U 447 LEU cc_start: 0.9506 (OUTLIER) cc_final: 0.8986 (pp) REVERT: V 264 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7378 (mm-30) REVERT: V 299 ASP cc_start: 0.8767 (p0) cc_final: 0.8527 (p0) REVERT: W 278 ASP cc_start: 0.8745 (t0) cc_final: 0.8383 (m-30) REVERT: W 321 TYR cc_start: 0.8828 (t80) cc_final: 0.8517 (t80) REVERT: X 264 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7259 (mm-30) REVERT: X 271 GLN cc_start: 0.8210 (tp40) cc_final: 0.7909 (tp40) REVERT: X 437 ASP cc_start: 0.8404 (t0) cc_final: 0.8155 (t0) REVERT: Y 264 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7171 (mm-30) REVERT: Y 420 GLU cc_start: 0.7770 (tp30) cc_final: 0.7447 (tp30) outliers start: 121 outliers final: 100 residues processed: 777 average time/residue: 0.2115 time to fit residues: 282.4766 Evaluate side-chains 810 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 703 time to evaluate : 1.654 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 284 ILE Chi-restraints excluded: chain 1 residue 317 THR Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 284 ILE Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 2 residue 418 MET Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 3 residue 418 MET Chi-restraints excluded: chain 4 residue 298 MET Chi-restraints excluded: chain 4 residue 390 THR Chi-restraints excluded: chain 5 residue 275 GLU Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 298 MET Chi-restraints excluded: chain 5 residue 371 SER Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 5 residue 418 MET Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 8 residue 298 MET Chi-restraints excluded: chain 9 residue 284 ILE Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain A residue 284 ILE Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 390 THR Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 298 MET Chi-restraints excluded: chain G residue 371 SER Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain H residue 284 ILE Chi-restraints excluded: chain H residue 371 SER Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 317 THR Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 284 ILE Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 393 ARG Chi-restraints excluded: chain J residue 418 MET Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain K residue 418 MET Chi-restraints excluded: chain L residue 281 LEU Chi-restraints excluded: chain L residue 284 ILE Chi-restraints excluded: chain L residue 298 MET Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 275 GLU Chi-restraints excluded: chain M residue 280 VAL Chi-restraints excluded: chain M residue 298 MET Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain M residue 418 MET Chi-restraints excluded: chain N residue 295 ASP Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain Q residue 390 THR Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 284 ILE Chi-restraints excluded: chain R residue 371 SER Chi-restraints excluded: chain R residue 418 MET Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 377 LEU Chi-restraints excluded: chain S residue 390 THR Chi-restraints excluded: chain S residue 447 LEU Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 371 SER Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 371 SER Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain U residue 447 LEU Chi-restraints excluded: chain V residue 284 ILE Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 317 THR Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain Y residue 284 ILE Chi-restraints excluded: chain Y residue 371 SER Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 243 optimal weight: 1.9990 chunk 286 optimal weight: 0.6980 chunk 329 optimal weight: 0.7980 chunk 240 optimal weight: 0.0870 chunk 297 optimal weight: 0.8980 chunk 463 optimal weight: 0.3980 chunk 95 optimal weight: 0.8980 chunk 394 optimal weight: 3.9990 chunk 366 optimal weight: 0.7980 chunk 20 optimal weight: 0.9990 chunk 389 optimal weight: 2.9990 overall best weight: 0.5558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 313 ASN I 313 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3523 r_free = 0.3523 target = 0.126876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3361 r_free = 0.3361 target = 0.111955 restraints weight = 59265.010| |-----------------------------------------------------------------------------| r_work (start): 0.3334 rms_B_bonded: 2.15 r_work: 0.3222 rms_B_bonded: 2.61 restraints_weight: 0.5000 r_work: 0.3083 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.3083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.3207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 39202 Z= 0.105 Angle : 0.437 8.500 52700 Z= 0.236 Chirality : 0.037 0.118 6052 Planarity : 0.003 0.027 6970 Dihedral : 3.742 12.980 5372 Min Nonbonded Distance : 2.544 Molprobity Statistics. All-atom Clashscore : 3.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.36 % Favored : 99.64 % Rotamer: Outliers : 2.40 % Allowed : 27.84 % Favored : 69.76 % 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 aren not related in a simple way. whole: 1.66 (0.13), residues: 4692 helix: 4.02 (0.13), residues: 1326 sheet: 0.76 (0.11), residues: 2210 loop : -1.86 (0.18), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG 3 385 TYR 0.017 0.001 TYR X 321 PHE 0.007 0.001 PHE P 436 HIS 0.000 0.000 HIS D 383 Details of bonding type rmsd covalent geometry : bond 0.00234 (39202) covalent geometry : angle 0.43672 (52700) hydrogen bonds : bond 0.04997 ( 1976) hydrogen bonds : angle 4.14460 ( 5724) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9384 Ramachandran restraints generated. 4692 Oldfield, 0 Emsley, 4692 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 811 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 709 time to evaluate : 1.781 Fit side-chains REVERT: 2 385 ARG cc_start: 0.7811 (ttm-80) cc_final: 0.7533 (ttm-80) REVERT: 2 424 ASN cc_start: 0.8873 (t0) cc_final: 0.8477 (t0) REVERT: 2 437 ASP cc_start: 0.8533 (t0) cc_final: 0.8035 (t0) REVERT: 2 447 LEU cc_start: 0.9448 (OUTLIER) cc_final: 0.9229 (pp) REVERT: 3 264 GLU cc_start: 0.7643 (mm-30) cc_final: 0.7165 (mm-30) REVERT: 4 264 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7535 (mm-30) REVERT: 5 264 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7233 (mm-30) REVERT: 6 264 GLU cc_start: 0.7608 (mm-30) cc_final: 0.7121 (mm-30) REVERT: 6 321 TYR cc_start: 0.8689 (t80) cc_final: 0.8291 (t80) REVERT: 6 326 TYR cc_start: 0.7844 (m-80) cc_final: 0.7592 (m-80) REVERT: 7 264 GLU cc_start: 0.7642 (mm-30) cc_final: 0.7263 (mt-10) REVERT: 7 326 TYR cc_start: 0.7830 (m-80) cc_final: 0.7497 (m-80) REVERT: 8 271 GLN cc_start: 0.8436 (tp40) cc_final: 0.8178 (tp40) REVERT: B 264 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7112 (mm-30) REVERT: B 299 ASP cc_start: 0.8883 (p0) cc_final: 0.8579 (p0) REVERT: B 311 ASP cc_start: 0.9172 (t0) cc_final: 0.8928 (t0) REVERT: B 326 TYR cc_start: 0.7886 (m-80) cc_final: 0.7614 (m-80) REVERT: C 264 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7197 (mt-10) REVERT: C 447 LEU cc_start: 0.9492 (OUTLIER) cc_final: 0.9052 (pp) REVERT: D 447 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.8985 (pp) REVERT: E 264 GLU cc_start: 0.7721 (mm-30) cc_final: 0.7349 (mm-30) REVERT: F 321 TYR cc_start: 0.8822 (t80) cc_final: 0.8537 (t80) REVERT: G 264 GLU cc_start: 0.7580 (mm-30) cc_final: 0.7229 (mm-30) REVERT: G 271 GLN cc_start: 0.8281 (tp40) cc_final: 0.7902 (tp40) REVERT: G 278 ASP cc_start: 0.8593 (t0) cc_final: 0.8310 (m-30) REVERT: G 437 ASP cc_start: 0.8369 (t0) cc_final: 0.8099 (t0) REVERT: H 264 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7226 (mm-30) REVERT: H 420 GLU cc_start: 0.7821 (tp30) cc_final: 0.7482 (tp30) REVERT: H 433 THR cc_start: 0.7624 (m) cc_final: 0.7365 (m) REVERT: J 385 ARG cc_start: 0.7772 (ttm-80) cc_final: 0.7494 (ttm-80) REVERT: J 393 ARG cc_start: 0.8826 (OUTLIER) cc_final: 0.8619 (ttt-90) REVERT: J 424 ASN cc_start: 0.8867 (t0) cc_final: 0.8473 (t0) REVERT: J 447 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9233 (pp) REVERT: K 264 GLU cc_start: 0.7591 (mm-30) cc_final: 0.7126 (mm-30) REVERT: L 264 GLU cc_start: 0.7908 (mm-30) cc_final: 0.7544 (mm-30) REVERT: M 264 GLU cc_start: 0.7700 (mm-30) cc_final: 0.7237 (mm-30) REVERT: N 264 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7117 (mm-30) REVERT: N 321 TYR cc_start: 0.8692 (t80) cc_final: 0.8291 (t80) REVERT: N 326 TYR cc_start: 0.7837 (m-80) cc_final: 0.7580 (m-80) REVERT: O 264 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7261 (mt-10) REVERT: P 271 GLN cc_start: 0.8373 (tp40) cc_final: 0.8107 (tp40) REVERT: S 264 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7115 (mm-30) REVERT: S 299 ASP cc_start: 0.8927 (p0) cc_final: 0.8515 (p0) REVERT: S 326 TYR cc_start: 0.7933 (m-80) cc_final: 0.7670 (m-80) REVERT: T 264 GLU cc_start: 0.7653 (mm-30) cc_final: 0.7204 (mt-10) REVERT: T 447 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9057 (pp) REVERT: U 326 TYR cc_start: 0.7999 (m-80) cc_final: 0.7718 (m-80) REVERT: U 447 LEU cc_start: 0.9506 (OUTLIER) cc_final: 0.8987 (pp) REVERT: V 264 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7351 (mm-30) REVERT: V 299 ASP cc_start: 0.8746 (p0) cc_final: 0.8510 (p0) REVERT: W 321 TYR cc_start: 0.8780 (t80) cc_final: 0.8481 (t80) REVERT: X 264 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7197 (mm-30) REVERT: X 271 GLN cc_start: 0.8189 (tp40) cc_final: 0.7901 (tp40) REVERT: X 278 ASP cc_start: 0.8593 (t0) cc_final: 0.8310 (m-30) REVERT: X 437 ASP cc_start: 0.8352 (t0) cc_final: 0.8105 (t0) REVERT: Y 264 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7194 (mm-30) REVERT: Y 420 GLU cc_start: 0.7821 (tp30) cc_final: 0.7489 (tp30) REVERT: Y 433 THR cc_start: 0.7648 (m) cc_final: 0.7376 (m) outliers start: 102 outliers final: 94 residues processed: 751 average time/residue: 0.2078 time to fit residues: 271.6724 Evaluate side-chains 795 residues out of total 4250 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 694 time to evaluate : 1.612 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 280 VAL Chi-restraints excluded: chain 1 residue 284 ILE Chi-restraints excluded: chain 1 residue 317 THR Chi-restraints excluded: chain 1 residue 390 THR Chi-restraints excluded: chain 1 residue 418 MET Chi-restraints excluded: chain 2 residue 280 VAL Chi-restraints excluded: chain 2 residue 284 ILE Chi-restraints excluded: chain 2 residue 371 SER Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 2 residue 447 LEU Chi-restraints excluded: chain 3 residue 390 THR Chi-restraints excluded: chain 3 residue 418 MET Chi-restraints excluded: chain 4 residue 298 MET Chi-restraints excluded: chain 5 residue 280 VAL Chi-restraints excluded: chain 5 residue 298 MET Chi-restraints excluded: chain 5 residue 371 SER Chi-restraints excluded: chain 5 residue 390 THR Chi-restraints excluded: chain 5 residue 418 MET Chi-restraints excluded: chain 6 residue 295 ASP Chi-restraints excluded: chain 6 residue 390 THR Chi-restraints excluded: chain 7 residue 390 THR Chi-restraints excluded: chain 8 residue 298 MET Chi-restraints excluded: chain 9 residue 298 MET Chi-restraints excluded: chain 9 residue 390 THR Chi-restraints excluded: chain A residue 280 VAL Chi-restraints excluded: chain A residue 284 ILE Chi-restraints excluded: chain A residue 371 SER Chi-restraints excluded: chain B residue 284 ILE Chi-restraints excluded: chain B residue 377 LEU Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain C residue 284 ILE Chi-restraints excluded: chain C residue 390 THR Chi-restraints excluded: chain C residue 447 LEU Chi-restraints excluded: chain D residue 298 MET Chi-restraints excluded: chain D residue 390 THR Chi-restraints excluded: chain D residue 447 LEU Chi-restraints excluded: chain E residue 390 THR Chi-restraints excluded: chain F residue 280 VAL Chi-restraints excluded: chain F residue 317 THR Chi-restraints excluded: chain F residue 390 THR Chi-restraints excluded: chain F residue 418 MET Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain G residue 298 MET Chi-restraints excluded: chain G residue 390 THR Chi-restraints excluded: chain H residue 284 ILE Chi-restraints excluded: chain H residue 371 SER Chi-restraints excluded: chain H residue 390 THR Chi-restraints excluded: chain I residue 280 VAL Chi-restraints excluded: chain I residue 317 THR Chi-restraints excluded: chain I residue 390 THR Chi-restraints excluded: chain I residue 418 MET Chi-restraints excluded: chain J residue 280 VAL Chi-restraints excluded: chain J residue 284 ILE Chi-restraints excluded: chain J residue 371 SER Chi-restraints excluded: chain J residue 390 THR Chi-restraints excluded: chain J residue 393 ARG Chi-restraints excluded: chain J residue 418 MET Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain K residue 390 THR Chi-restraints excluded: chain L residue 284 ILE Chi-restraints excluded: chain L residue 298 MET Chi-restraints excluded: chain L residue 390 THR Chi-restraints excluded: chain M residue 280 VAL Chi-restraints excluded: chain M residue 298 MET Chi-restraints excluded: chain M residue 371 SER Chi-restraints excluded: chain M residue 390 THR Chi-restraints excluded: chain M residue 418 MET Chi-restraints excluded: chain N residue 295 ASP Chi-restraints excluded: chain N residue 390 THR Chi-restraints excluded: chain N residue 418 MET Chi-restraints excluded: chain O residue 379 THR Chi-restraints excluded: chain O residue 390 THR Chi-restraints excluded: chain P residue 298 MET Chi-restraints excluded: chain Q residue 298 MET Chi-restraints excluded: chain R residue 280 VAL Chi-restraints excluded: chain R residue 284 ILE Chi-restraints excluded: chain R residue 371 SER Chi-restraints excluded: chain R residue 418 MET Chi-restraints excluded: chain S residue 284 ILE Chi-restraints excluded: chain S residue 377 LEU Chi-restraints excluded: chain S residue 447 LEU Chi-restraints excluded: chain T residue 284 ILE Chi-restraints excluded: chain T residue 371 SER Chi-restraints excluded: chain T residue 390 THR Chi-restraints excluded: chain T residue 447 LEU Chi-restraints excluded: chain U residue 298 MET Chi-restraints excluded: chain U residue 371 SER Chi-restraints excluded: chain U residue 390 THR Chi-restraints excluded: chain U residue 447 LEU Chi-restraints excluded: chain V residue 284 ILE Chi-restraints excluded: chain V residue 390 THR Chi-restraints excluded: chain W residue 280 VAL Chi-restraints excluded: chain W residue 317 THR Chi-restraints excluded: chain W residue 371 SER Chi-restraints excluded: chain W residue 390 THR Chi-restraints excluded: chain W residue 418 MET Chi-restraints excluded: chain W residue 447 LEU Chi-restraints excluded: chain X residue 390 THR Chi-restraints excluded: chain Y residue 284 ILE Chi-restraints excluded: chain Y residue 371 SER Chi-restraints excluded: chain Y residue 390 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 476 random chunks: chunk 360 optimal weight: 0.9990 chunk 196 optimal weight: 0.9980 chunk 134 optimal weight: 1.9990 chunk 333 optimal weight: 1.9990 chunk 358 optimal weight: 0.9980 chunk 284 optimal weight: 3.9990 chunk 466 optimal weight: 0.9980 chunk 110 optimal weight: 0.9990 chunk 62 optimal weight: 5.9990 chunk 214 optimal weight: 2.9990 chunk 175 optimal weight: 0.7980 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 313 ASN I 313 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.112871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3302 r_free = 0.3302 target = 0.098236 restraints weight = 59635.707| |-----------------------------------------------------------------------------| r_work (start): 0.3296 rms_B_bonded: 2.14 r_work: 0.3181 rms_B_bonded: 2.59 restraints_weight: 0.5000 r_work: 0.3043 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8110 moved from start: 0.3184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 39202 Z= 0.136 Angle : 0.463 8.543 52700 Z= 0.251 Chirality : 0.038 0.120 6052 Planarity : 0.003 0.026 6970 Dihedral : 3.850 13.306 5372 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 3.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 2.87 % Allowed : 27.20 % Favored : 69.93 % 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 aren not related in a simple way. whole: 1.50 (0.13), residues: 4692 helix: 3.85 (0.13), residues: 1326 sheet: 0.70 (0.11), residues: 2210 loop : -1.97 (0.18), residues: 1156 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG 3 385 TYR 0.016 0.001 TYR X 321 PHE 0.007 0.001 PHE 9 300 HIS 0.001 0.000 HIS B 383 Details of bonding type rmsd covalent geometry : bond 0.00318 (39202) covalent geometry : angle 0.46302 (52700) hydrogen bonds : bond 0.05916 ( 1976) hydrogen bonds : angle 4.27713 ( 5724) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9973.88 seconds wall clock time: 171 minutes 18.95 seconds (10278.95 seconds total)