Starting phenix.real_space_refine on Mon Sep 30 07:04:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/09_2024/8q30_18119.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/09_2024/8q30_18119.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.22 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/09_2024/8q30_18119.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/09_2024/8q30_18119.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/09_2024/8q30_18119.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8q30_18119/09_2024/8q30_18119.cif" } resolution = 3.22 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.050 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 48 5.16 5 C 49176 2.51 5 N 12240 2.21 5 O 16320 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 74 residue(s): 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 77784 Number of models: 1 Model: "" Number of chains: 288 Chain: "A" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "B" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "C" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "D" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "E" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "F" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "G" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "H" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "I" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "K" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "L" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "M" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "N" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "O" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "P" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Q" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "R" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "S" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "T" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "U" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "V" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "W" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "X" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Y" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Z" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "a" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "b" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "c" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "d" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "e" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "f" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "g" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "h" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "i" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "k" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "l" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "m" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "n" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "o" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "p" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "q" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "r" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "s" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "t" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "u" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "v" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "w" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "x" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "y" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "z" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "1" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "2" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "3" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "4" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "5" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "6" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "7" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "8" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "9" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "0" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LA" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LB" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LC" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LD" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LE" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LF" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LG" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LH" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LI" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "LJ" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "AA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "BA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "CA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "DA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "EA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "FA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "HA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "IA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "JA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "KA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "MA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "NA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "OA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "PA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "QA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "RA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "SA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "TA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "UA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "VA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "WA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "XA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "YA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "ZA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "aA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "bA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "cA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "dA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "eA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "fA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "gA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "hA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "iA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "jA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "kA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "lA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "mA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "nA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "oA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "pA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "qA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "rA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "sA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "tA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "uA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "vA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "wA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "xA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "yA" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "zA" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "0A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "1A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "2A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "3A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "4A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "5A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "6A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "7A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "8A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "9A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "AB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "BB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "CB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "DB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "EB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "FB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "HB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "IB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "JB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "KB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "MB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "NB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "OB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "PB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "QB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "RB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "SB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "TB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "UB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "VB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "WB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "XB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "YB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "ZB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "aB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "bB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "cB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "dB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "eB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "fB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "gB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "hB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "iB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "jB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "kB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "lB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "mB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "nB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "oB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "pB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "qB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "rB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "sB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "tB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "uB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "vB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "wB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "xB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "yB" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "zB" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "0B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "1B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "2B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "3B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "4B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "5B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "6B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "7B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "8B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "9B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "AC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "BC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "CC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "DC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "EC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "FC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "HC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "IC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "JC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "KC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "MC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "NC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "OC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "PC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "QC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "RC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "SC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "TC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "UC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "VC" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "WC" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "F" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "G" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "M" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "R" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "U" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "V" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "X" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Y" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "Z" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "a" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "c" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "d" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "e" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "f" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "g" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "i" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "j" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "k" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "m" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "n" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "o" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "p" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "q" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "r" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "s" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "t" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "v" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "w" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "x" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "y" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "z" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "1" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "2" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "3" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "4" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "5" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "6" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "7" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "8" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "9" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "0" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LA" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LB" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LC" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LD" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LE" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LF" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LG" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LH" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LI" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "LJ" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 45.65, per 1000 atoms: 0.59 Number of scatterers: 77784 At special positions: 0 Unit cell: (114.123, 112.029, 465.915, 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 48 16.00 O 16320 8.00 N 12240 7.00 C 49176 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 Links applied ?1-3 " NAG0B 2 " - " YZT0B 3 " " NAG1A 2 " - " YZT1A 3 " " NAG4B 2 " - " YZT4B 3 " " NAG5A 2 " - " YZT5A 3 " " NAG6B 2 " - " YZT6B 3 " " NAG7A 2 " - " YZT7A 3 " " NAGAC 2 " - " YZTAC 3 " " NAGBB 2 " - " YZTBB 3 " " NAGCA 2 " - " YZTCA 3 " " NAGCC 2 " - " YZTCC 3 " " NAGDB 2 " - " YZTDB 3 " " NAGEA 2 " - " YZTEA 3 " " NAGGC 2 " - " YZTGC 3 " " NAGHB 2 " - " YZTHB 3 " " NAGIA 2 " - " YZTIA 3 " " NAGIC 2 " - " YZTIC 3 " " NAGJB 2 " - " YZTJB 3 " " NAGKA 2 " - " YZTKA 3 " " NAGNC 2 " - " YZTNC 3 " " NAGOB 2 " - " YZTOB 3 " " NAGPA 2 " - " YZTPA 3 " " NAGPC 2 " - " YZTPC 3 " " NAGQB 2 " - " YZTQB 3 " " NAGRA 2 " - " YZTRA 3 " " NAGTC 2 " - " YZTTC 3 " " NAGUB 2 " - " YZTUB 3 " " NAGVA 2 " - " YZTVA 3 " " NAGVC 2 " - " YZTVC 3 " " NAGWB 2 " - " YZTWB 3 " " NAGXA 2 " - " YZTXA 3 " " NAGaB 2 " - " YZTaB 3 " " NAGbA 2 " - " YZTbA 3 " " NAGcB 2 " - " YZTcB 3 " " NAGdA 2 " - " YZTdA 3 " " NAGgB 2 " - " YZTgB 3 " " NAGhA 2 " - " YZThA 3 " " NAGiB 2 " - " YZTiB 3 " " NAGjA 2 " - " YZTjA 3 " " NAGmB 2 " - " YZTmB 3 " " NAGnA 2 " - " YZTnA 3 " " NAGoB 2 " - " YZToB 3 " " NAGpA 2 " - " YZTpA 3 " " NAGsB 2 " - " YZTsB 3 " " NAGtA 2 " - " YZTtA 3 " " NAGuB 2 " - " YZTuB 3 " " NAGvA 2 " - " YZTvA 3 " " NAGyB 2 " - " YZTyB 3 " " NAGzA 2 " - " YZTzA 3 " BETA1-4 " NAG0A 1 " - " NAG0A 2 " " NAG0B 1 " - " NAG0B 2 " " NAG1A 1 " - " NAG1A 2 " " NAG1B 1 " - " NAG1B 2 " " NAG2A 1 " - " NAG2A 2 " " NAG2B 1 " - " NAG2B 2 " " NAG3A 1 " - " NAG3A 2 " " NAG3B 1 " - " NAG3B 2 " " NAG4A 1 " - " NAG4A 2 " " NAG4B 1 " - " NAG4B 2 " " NAG5A 1 " - " NAG5A 2 " " NAG5B 1 " - " NAG5B 2 " " NAG6A 1 " - " NAG6A 2 " " NAG6B 1 " - " NAG6B 2 " " NAG7A 1 " - " NAG7A 2 " " NAG7B 1 " - " NAG7B 2 " " NAG8A 1 " - " NAG8A 2 " " NAG8B 1 " - " NAG8B 2 " " NAG9A 1 " - " NAG9A 2 " " NAG9B 1 " - " NAG9B 2 " " NAGAA 1 " - " NAGAA 2 " " NAGAB 1 " - " NAGAB 2 " " NAGAC 1 " - " NAGAC 2 " " NAGBA 1 " - " NAGBA 2 " " NAGBB 1 " - " NAGBB 2 " " NAGBC 1 " - " NAGBC 2 " " NAGCA 1 " - " NAGCA 2 " " NAGCB 1 " - " NAGCB 2 " " NAGCC 1 " - " NAGCC 2 " " NAGDA 1 " - " NAGDA 2 " " NAGDB 1 " - " NAGDB 2 " " NAGDC 1 " - " NAGDC 2 " " NAGEA 1 " - " NAGEA 2 " " NAGEB 1 " - " NAGEB 2 " " NAGEC 1 " - " NAGEC 2 " " NAGFA 1 " - " NAGFA 2 " " NAGFB 1 " - " NAGFB 2 " " NAGFC 1 " - " NAGFC 2 " " NAGGA 1 " - " NAGGA 2 " " NAGGB 1 " - " NAGGB 2 " " NAGGC 1 " - " NAGGC 2 " " NAGHA 1 " - " NAGHA 2 " " NAGHB 1 " - " NAGHB 2 " " NAGHC 1 " - " NAGHC 2 " " NAGIA 1 " - " NAGIA 2 " " NAGIB 1 " - " NAGIB 2 " " NAGIC 1 " - " NAGIC 2 " " NAGJA 1 " - " NAGJA 2 " " NAGJB 1 " - " NAGJB 2 " " NAGJC 1 " - " NAGJC 2 " " NAGKA 1 " - " NAGKA 2 " " NAGKB 1 " - " NAGKB 2 " " NAGKC 1 " - " NAGKC 2 " " NAGMA 1 " - " NAGMA 2 " " NAGMB 1 " - " NAGMB 2 " " NAGMC 1 " - " NAGMC 2 " " NAGNA 1 " - " NAGNA 2 " " NAGNB 1 " - " NAGNB 2 " " NAGNC 1 " - " NAGNC 2 " " NAGOA 1 " - " NAGOA 2 " " NAGOB 1 " - " NAGOB 2 " " NAGOC 1 " - " NAGOC 2 " " NAGPA 1 " - " NAGPA 2 " " NAGPB 1 " - " NAGPB 2 " " NAGPC 1 " - " NAGPC 2 " " NAGQA 1 " - " NAGQA 2 " " NAGQB 1 " - " NAGQB 2 " " NAGQC 1 " - " NAGQC 2 " " NAGRA 1 " - " NAGRA 2 " " NAGRB 1 " - " NAGRB 2 " " NAGRC 1 " - " NAGRC 2 " " NAGSA 1 " - " NAGSA 2 " " NAGSB 1 " - " NAGSB 2 " " NAGSC 1 " - " NAGSC 2 " " NAGTA 1 " - " NAGTA 2 " " NAGTB 1 " - " NAGTB 2 " " NAGTC 1 " - " NAGTC 2 " " NAGUA 1 " - " NAGUA 2 " " NAGUB 1 " - " NAGUB 2 " " NAGUC 1 " - " NAGUC 2 " " NAGVA 1 " - " NAGVA 2 " " NAGVB 1 " - " NAGVB 2 " " NAGVC 1 " - " NAGVC 2 " " NAGWA 1 " - " NAGWA 2 " " NAGWB 1 " - " NAGWB 2 " " NAGWC 1 " - " NAGWC 2 " " NAGXA 1 " - " NAGXA 2 " " NAGXB 1 " - " NAGXB 2 " " NAGYA 1 " - " NAGYA 2 " " NAGYB 1 " - " NAGYB 2 " " NAGZA 1 " - " NAGZA 2 " " NAGZB 1 " - " NAGZB 2 " " NAGaA 1 " - " NAGaA 2 " " NAGaB 1 " - " NAGaB 2 " " NAGbA 1 " - " NAGbA 2 " " NAGbB 1 " - " NAGbB 2 " " NAGcA 1 " - " NAGcA 2 " " NAGcB 1 " - " NAGcB 2 " " NAGdA 1 " - " NAGdA 2 " " NAGdB 1 " - " NAGdB 2 " " NAGeA 1 " - " NAGeA 2 " " NAGeB 1 " - " NAGeB 2 " " NAGfA 1 " - " NAGfA 2 " " NAGfB 1 " - " NAGfB 2 " " NAGgA 1 " - " NAGgA 2 " " NAGgB 1 " - " NAGgB 2 " " NAGhA 1 " - " NAGhA 2 " " NAGhB 1 " - " NAGhB 2 " " NAGiA 1 " - " NAGiA 2 " " NAGiB 1 " - " NAGiB 2 " " NAGjA 1 " - " NAGjA 2 " " NAGjB 1 " - " NAGjB 2 " " NAGkA 1 " - " NAGkA 2 " " NAGkB 1 " - " NAGkB 2 " " NAGlA 1 " - " NAGlA 2 " " NAGlB 1 " - " NAGlB 2 " " NAGmA 1 " - " NAGmA 2 " " NAGmB 1 " - " NAGmB 2 " " NAGnA 1 " - " NAGnA 2 " " NAGnB 1 " - " NAGnB 2 " " NAGoA 1 " - " NAGoA 2 " " NAGoB 1 " - " NAGoB 2 " " NAGpA 1 " - " NAGpA 2 " " NAGpB 1 " - " NAGpB 2 " " NAGqA 1 " - " NAGqA 2 " " NAGqB 1 " - " NAGqB 2 " " NAGrA 1 " - " NAGrA 2 " " NAGrB 1 " - " NAGrB 2 " " NAGsA 1 " - " NAGsA 2 " " NAGsB 1 " - " NAGsB 2 " " NAGtA 1 " - " NAGtA 2 " " NAGtB 1 " - " NAGtB 2 " " NAGuA 1 " - " NAGuA 2 " " NAGuB 1 " - " NAGuB 2 " " NAGvA 1 " - " NAGvA 2 " " NAGvB 1 " - " NAGvB 2 " " NAGwA 1 " - " NAGwA 2 " " NAGwB 1 " - " NAGwB 2 " " NAGxA 1 " - " NAGxA 2 " " NAGxB 1 " - " NAGxB 2 " " NAGyA 1 " - " NAGyA 2 " " NAGyB 1 " - " NAGyB 2 " " NAGzA 1 " - " NAGzA 2 " " NAGzB 1 " - " NAGzB 2 " NAG-ASN " NAG 0 202 " - " ASN 0 103 " " NAG 1 202 " - " ASN 1 103 " " NAG 2 202 " - " ASN 2 103 " " NAG 3 400 " - " ASN 3 103 " " NAG 4 202 " - " ASN 4 103 " " NAG 5 202 " - " ASN 5 103 " " NAG 6 400 " - " ASN 6 103 " " NAG 7 202 " - " ASN 7 103 " " NAG 8 202 " - " ASN 8 103 " " NAG 9 400 " - " ASN 9 103 " " NAG A 400 " - " ASN A 103 " " NAG B 202 " - " ASN B 103 " " NAG C 202 " - " ASN C 103 " " NAG D 400 " - " ASN D 103 " " NAG E 202 " - " ASN E 103 " " NAG F 202 " - " ASN F 103 " " NAG G 400 " - " ASN G 103 " " NAG H 202 " - " ASN H 103 " " NAG I 202 " - " ASN I 103 " " NAG J 400 " - " ASN J 103 " " NAG K 202 " - " ASN K 103 " " NAG L 202 " - " ASN L 103 " " NAG M 400 " - " ASN M 103 " " NAG N 202 " - " ASN N 103 " " NAG O 202 " - " ASN O 103 " " NAG P 400 " - " ASN P 103 " " NAG Q 202 " - " ASN Q 103 " " NAG R 202 " - " ASN R 103 " " NAG S 400 " - " ASN S 103 " " NAG T 202 " - " ASN T 103 " " NAG U 202 " - " ASN U 103 " " NAG V 400 " - " ASN V 103 " " NAG W 202 " - " ASN W 103 " " NAG X 202 " - " ASN X 103 " " NAG Y 400 " - " ASN Y 103 " " NAG Z 202 " - " ASN Z 103 " " NAG a 202 " - " ASN a 103 " " NAG b 400 " - " ASN b 103 " " NAG c 202 " - " ASN c 103 " " NAG d 202 " - " ASN d 103 " " NAG e 400 " - " ASN e 103 " " NAG f 202 " - " ASN f 103 " " NAG g 202 " - " ASN g 103 " " NAG h 400 " - " ASN h 103 " " NAG i 202 " - " ASN i 103 " " NAG j 202 " - " ASN j 103 " " NAG k 400 " - " ASN k 103 " " NAG l 202 " - " ASN l 103 " " NAG m 202 " - " ASN m 103 " " NAG n 400 " - " ASN n 103 " " NAG o 202 " - " ASN o 103 " " NAG p 202 " - " ASN p 103 " " NAG q 400 " - " ASN q 103 " " NAG r 202 " - " ASN r 103 " " NAG s 202 " - " ASN s 103 " " NAG t 400 " - " ASN t 103 " " NAG u 202 " - " ASN u 103 " " NAG v 202 " - " ASN v 103 " " NAG w 400 " - " ASN w 103 " " NAG x 202 " - " ASN x 103 " " NAG y 202 " - " ASN y 103 " " NAG z 400 " - " ASN z 103 " " NAG0A 1 " - " ASN Z 75 " " NAG0B 1 " - " ASN 5 63 " " NAG1A 1 " - " ASN a 63 " " NAG1B 1 " - " ASN 5 75 " " NAG2A 1 " - " ASN a 75 " " NAG2B 1 " - " ASN 6 63 " " NAG3A 1 " - " ASN b 63 " " NAG3B 1 " - " ASN 6 75 " " NAG4A 1 " - " ASN b 75 " " NAG4B 1 " - " ASN 7 63 " " NAG5A 1 " - " ASN c 63 " " NAG5B 1 " - " ASN 7 75 " " NAG6A 1 " - " ASN c 75 " " NAG6B 1 " - " ASN 8 63 " " NAG7A 1 " - " ASN d 63 " " NAG7B 1 " - " ASN 8 75 " " NAG8A 1 " - " ASN d 75 " " NAG8B 1 " - " ASN 9 63 " " NAG9A 1 " - " ASN e 63 " " NAG9B 1 " - " ASN 9 75 " " NAGAA 1 " - " ASN A 63 " " NAGAB 1 " - " ASN e 75 " " NAGAC 1 " - " ASN 0 63 " " NAGBA 1 " - " ASN A 75 " " NAGBB 1 " - " ASN f 63 " " NAGBC 1 " - " ASN 0 75 " " NAGCA 1 " - " ASN B 63 " " NAGCB 1 " - " ASN f 75 " " NAGCC 1 " - " ASNLA 63 " " NAGDA 1 " - " ASN B 75 " " NAGDB 1 " - " ASN g 63 " " NAGDC 1 " - " ASNLA 75 " " NAGEA 1 " - " ASN C 63 " " NAGEB 1 " - " ASN g 75 " " NAGEC 1 " - " ASNLB 63 " " NAGFA 1 " - " ASN C 75 " " NAGFB 1 " - " ASN h 63 " " NAGFC 1 " - " ASNLB 75 " " NAGGA 1 " - " ASN D 63 " " NAGGB 1 " - " ASN h 75 " " NAGGC 1 " - " ASNLC 63 " " NAGHA 1 " - " ASN D 75 " " NAGHB 1 " - " ASN i 63 " " NAGHC 1 " - " ASNLC 75 " " NAGIA 1 " - " ASN E 63 " " NAGIB 1 " - " ASN i 75 " " NAGIC 1 " - " ASNLD 63 " " NAGJA 1 " - " ASN E 75 " " NAGJB 1 " - " ASN j 63 " " NAGJC 1 " - " ASNLD 75 " " NAGKA 1 " - " ASN F 63 " " NAGKB 1 " - " ASN j 75 " " NAGKC 1 " - " ASNLE 63 " " NAGLA 202 " - " ASNLA 103 " " NAGLB 400 " - " ASNLB 103 " " NAGLC 202 " - " ASNLC 103 " " NAGLD 202 " - " ASNLD 103 " " NAGLE 400 " - " ASNLE 103 " " NAGLF 202 " - " ASNLF 103 " " NAGLG 202 " - " ASNLG 103 " " NAGLH 400 " - " ASNLH 103 " " NAGLI 202 " - " ASNLI 103 " " NAGLJ 202 " - " ASNLJ 103 " " NAGMA 1 " - " ASN F 75 " " NAGMB 1 " - " ASN k 63 " " NAGMC 1 " - " ASNLE 75 " " NAGNA 1 " - " ASN G 63 " " NAGNB 1 " - " ASN k 75 " " NAGNC 1 " - " ASNLF 63 " " NAGOA 1 " - " ASN G 75 " " NAGOB 1 " - " ASN l 63 " " NAGOC 1 " - " ASNLF 75 " " NAGPA 1 " - " ASN H 63 " " NAGPB 1 " - " ASN l 75 " " NAGPC 1 " - " ASNLG 63 " " NAGQA 1 " - " ASN H 75 " " NAGQB 1 " - " ASN m 63 " " NAGQC 1 " - " ASNLG 75 " " NAGRA 1 " - " ASN I 63 " " NAGRB 1 " - " ASN m 75 " " NAGRC 1 " - " ASNLH 63 " " NAGSA 1 " - " ASN I 75 " " NAGSB 1 " - " ASN n 63 " " NAGSC 1 " - " ASNLH 75 " " NAGTA 1 " - " ASN J 63 " " NAGTB 1 " - " ASN n 75 " " NAGTC 1 " - " ASNLI 63 " " NAGUA 1 " - " ASN J 75 " " NAGUB 1 " - " ASN o 63 " " NAGUC 1 " - " ASNLI 75 " " NAGVA 1 " - " ASN K 63 " " NAGVB 1 " - " ASN o 75 " " NAGVC 1 " - " ASNLJ 63 " " NAGWA 1 " - " ASN K 75 " " NAGWB 1 " - " ASN p 63 " " NAGWC 1 " - " ASNLJ 75 " " NAGXA 1 " - " ASN L 63 " " NAGXB 1 " - " ASN p 75 " " NAGYA 1 " - " ASN L 75 " " NAGYB 1 " - " ASN q 63 " " NAGZA 1 " - " ASN M 63 " " NAGZB 1 " - " ASN q 75 " " NAGaA 1 " - " ASN M 75 " " NAGaB 1 " - " ASN r 63 " " NAGbA 1 " - " ASN N 63 " " NAGbB 1 " - " ASN r 75 " " NAGcA 1 " - " ASN N 75 " " NAGcB 1 " - " ASN s 63 " " NAGdA 1 " - " ASN O 63 " " NAGdB 1 " - " ASN s 75 " " NAGeA 1 " - " ASN O 75 " " NAGeB 1 " - " ASN t 63 " " NAGfA 1 " - " ASN P 63 " " NAGfB 1 " - " ASN t 75 " " NAGgA 1 " - " ASN P 75 " " NAGgB 1 " - " ASN u 63 " " NAGhA 1 " - " ASN Q 63 " " NAGhB 1 " - " ASN u 75 " " NAGiA 1 " - " ASN Q 75 " " NAGiB 1 " - " ASN v 63 " " NAGjA 1 " - " ASN R 63 " " NAGjB 1 " - " ASN v 75 " " NAGkA 1 " - " ASN R 75 " " NAGkB 1 " - " ASN w 63 " " NAGlA 1 " - " ASN S 63 " " NAGlB 1 " - " ASN w 75 " " NAGmA 1 " - " ASN S 75 " " NAGmB 1 " - " ASN x 63 " " NAGnA 1 " - " ASN T 63 " " NAGnB 1 " - " ASN x 75 " " NAGoA 1 " - " ASN T 75 " " NAGoB 1 " - " ASN y 63 " " NAGpA 1 " - " ASN U 63 " " NAGpB 1 " - " ASN y 75 " " NAGqA 1 " - " ASN U 75 " " NAGqB 1 " - " ASN z 63 " " NAGrA 1 " - " ASN V 63 " " NAGrB 1 " - " ASN z 75 " " NAGsA 1 " - " ASN V 75 " " NAGsB 1 " - " ASN 1 63 " " NAGtA 1 " - " ASN W 63 " " NAGtB 1 " - " ASN 1 75 " " NAGuA 1 " - " ASN W 75 " " NAGuB 1 " - " ASN 2 63 " " NAGvA 1 " - " ASN X 63 " " NAGvB 1 " - " ASN 2 75 " " NAGwA 1 " - " ASN X 75 " " NAGwB 1 " - " ASN 3 63 " " NAGxA 1 " - " ASN Y 63 " " NAGxB 1 " - " ASN 3 75 " " NAGyA 1 " - " ASN Y 75 " " NAGyB 1 " - " ASN 4 63 " " NAGzA 1 " - " ASN Z 63 " " NAGzB 1 " - " ASN 4 75 " Time building additional restraints: 18.33 Conformation dependent library (CDL) restraints added in 7.6 seconds 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17856 Finding SS restraints... Secondary structure from input PDB file: 137 helices and 73 sheets defined 24.1% alpha, 43.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.63 Creating SS restraints... Processing helix chain 'A' and resid 16 through 43 removed outlier: 3.848A pdb=" N ILE A 20 " --> pdb=" O LEU A 16 " (cutoff:3.500A) Processing helix chain 'A' and resid 43 through 48 removed outlier: 4.054A pdb=" N ILE A 47 " --> pdb=" O LEU A 43 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N SER A 48 " --> pdb=" O ILE A 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 43 through 48' Processing helix chain 'A' and resid 49 through 51 No H-bonds generated for 'chain 'A' and resid 49 through 51' Processing helix chain 'B' and resid 17 through 48 removed outlier: 3.559A pdb=" N PHE B 41 " --> pdb=" O VAL B 37 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) Proline residue: B 45 - end of helix Processing helix chain 'B' and resid 49 through 51 No H-bonds generated for 'chain 'B' and resid 49 through 51' Processing helix chain 'C' and resid 17 through 48 removed outlier: 3.772A pdb=" N ILE C 44 " --> pdb=" O ALA C 40 " (cutoff:3.500A) Proline residue: C 45 - end of helix Processing helix chain 'D' and resid 17 through 43 Processing helix chain 'D' and resid 43 through 48 removed outlier: 4.044A pdb=" N ILE D 47 " --> pdb=" O LEU D 43 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N SER D 48 " --> pdb=" O ILE D 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 43 through 48' Processing helix chain 'D' and resid 49 through 51 No H-bonds generated for 'chain 'D' and resid 49 through 51' Processing helix chain 'E' and resid 17 through 48 removed outlier: 3.568A pdb=" N PHE E 41 " --> pdb=" O VAL E 37 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N ILE E 44 " --> pdb=" O ALA E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix Processing helix chain 'E' and resid 49 through 51 No H-bonds generated for 'chain 'E' and resid 49 through 51' Processing helix chain 'F' and resid 17 through 48 removed outlier: 3.799A pdb=" N ILE F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) Proline residue: F 45 - end of helix Processing helix chain 'G' and resid 17 through 43 Processing helix chain 'G' and resid 43 through 49 removed outlier: 4.064A pdb=" N ILE G 47 " --> pdb=" O LEU G 43 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N SER G 48 " --> pdb=" O ILE G 44 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N ASN G 49 " --> pdb=" O PRO G 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 43 through 49' Processing helix chain 'H' and resid 17 through 48 removed outlier: 3.556A pdb=" N PHE H 41 " --> pdb=" O VAL H 37 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE H 44 " --> pdb=" O ALA H 40 " (cutoff:3.500A) Proline residue: H 45 - end of helix Processing helix chain 'H' and resid 49 through 51 No H-bonds generated for 'chain 'H' and resid 49 through 51' Processing helix chain 'I' and resid 17 through 48 removed outlier: 3.814A pdb=" N ILE I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) Proline residue: I 45 - end of helix Processing helix chain 'J' and resid 17 through 43 Processing helix chain 'J' and resid 43 through 49 removed outlier: 4.068A pdb=" N ILE J 47 " --> pdb=" O LEU J 43 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N SER J 48 " --> pdb=" O ILE J 44 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N ASN J 49 " --> pdb=" O PRO J 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 43 through 49' Processing helix chain 'K' and resid 17 through 48 removed outlier: 3.549A pdb=" N PHE K 41 " --> pdb=" O VAL K 37 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE K 44 " --> pdb=" O ALA K 40 " (cutoff:3.500A) Proline residue: K 45 - end of helix Processing helix chain 'K' and resid 49 through 51 No H-bonds generated for 'chain 'K' and resid 49 through 51' Processing helix chain 'L' and resid 17 through 48 removed outlier: 3.796A pdb=" N ILE L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) Proline residue: L 45 - end of helix Processing helix chain 'M' and resid 17 through 43 Processing helix chain 'M' and resid 43 through 49 removed outlier: 4.034A pdb=" N ILE M 47 " --> pdb=" O LEU M 43 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N SER M 48 " --> pdb=" O ILE M 44 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASN M 49 " --> pdb=" O PRO M 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 43 through 49' Processing helix chain 'N' and resid 17 through 43 removed outlier: 3.552A pdb=" N PHE N 41 " --> pdb=" O VAL N 37 " (cutoff:3.500A) Processing helix chain 'N' and resid 43 through 48 Processing helix chain 'N' and resid 49 through 51 No H-bonds generated for 'chain 'N' and resid 49 through 51' Processing helix chain 'O' and resid 17 through 48 removed outlier: 3.789A pdb=" N ILE O 44 " --> pdb=" O ALA O 40 " (cutoff:3.500A) Proline residue: O 45 - end of helix Processing helix chain 'P' and resid 17 through 43 Processing helix chain 'P' and resid 43 through 49 removed outlier: 4.049A pdb=" N ILE P 47 " --> pdb=" O LEU P 43 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N SER P 48 " --> pdb=" O ILE P 44 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N ASN P 49 " --> pdb=" O PRO P 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 43 through 49' Processing helix chain 'Q' and resid 17 through 48 removed outlier: 3.573A pdb=" N PHE Q 41 " --> pdb=" O VAL Q 37 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N ILE Q 44 " --> pdb=" O ALA Q 40 " (cutoff:3.500A) Proline residue: Q 45 - end of helix Processing helix chain 'Q' and resid 49 through 51 No H-bonds generated for 'chain 'Q' and resid 49 through 51' Processing helix chain 'R' and resid 17 through 48 removed outlier: 3.823A pdb=" N ILE R 44 " --> pdb=" O ALA R 40 " (cutoff:3.500A) Proline residue: R 45 - end of helix Processing helix chain 'S' and resid 17 through 43 Processing helix chain 'S' and resid 43 through 49 removed outlier: 4.041A pdb=" N ILE S 47 " --> pdb=" O LEU S 43 " (cutoff:3.500A) removed outlier: 4.125A pdb=" N SER S 48 " --> pdb=" O ILE S 44 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ASN S 49 " --> pdb=" O PRO S 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 43 through 49' Processing helix chain 'T' and resid 17 through 48 removed outlier: 3.551A pdb=" N PHE T 41 " --> pdb=" O VAL T 37 " (cutoff:3.500A) removed outlier: 4.208A pdb=" N ILE T 44 " --> pdb=" O ALA T 40 " (cutoff:3.500A) Proline residue: T 45 - end of helix Processing helix chain 'T' and resid 49 through 51 No H-bonds generated for 'chain 'T' and resid 49 through 51' Processing helix chain 'U' and resid 17 through 48 removed outlier: 3.816A pdb=" N ILE U 44 " --> pdb=" O ALA U 40 " (cutoff:3.500A) Proline residue: U 45 - end of helix Processing helix chain 'V' and resid 17 through 43 Processing helix chain 'V' and resid 43 through 48 removed outlier: 4.063A pdb=" N ILE V 47 " --> pdb=" O LEU V 43 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N SER V 48 " --> pdb=" O ILE V 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 43 through 48' Processing helix chain 'V' and resid 49 through 51 No H-bonds generated for 'chain 'V' and resid 49 through 51' Processing helix chain 'W' and resid 17 through 48 removed outlier: 3.550A pdb=" N PHE W 41 " --> pdb=" O VAL W 37 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N ILE W 44 " --> pdb=" O ALA W 40 " (cutoff:3.500A) Proline residue: W 45 - end of helix Processing helix chain 'W' and resid 49 through 51 No H-bonds generated for 'chain 'W' and resid 49 through 51' Processing helix chain 'X' and resid 17 through 48 removed outlier: 3.801A pdb=" N ILE X 44 " --> pdb=" O ALA X 40 " (cutoff:3.500A) Proline residue: X 45 - end of helix Processing helix chain 'Y' and resid 17 through 43 Processing helix chain 'Y' and resid 43 through 48 removed outlier: 4.049A pdb=" N ILE Y 47 " --> pdb=" O LEU Y 43 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N SER Y 48 " --> pdb=" O ILE Y 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 43 through 48' Processing helix chain 'Y' and resid 49 through 51 No H-bonds generated for 'chain 'Y' and resid 49 through 51' Processing helix chain 'Z' and resid 17 through 43 removed outlier: 3.551A pdb=" N PHE Z 41 " --> pdb=" O VAL Z 37 " (cutoff:3.500A) Processing helix chain 'Z' and resid 43 through 48 Processing helix chain 'Z' and resid 49 through 51 No H-bonds generated for 'chain 'Z' and resid 49 through 51' Processing helix chain 'a' and resid 17 through 48 removed outlier: 3.792A pdb=" N ILE a 44 " --> pdb=" O ALA a 40 " (cutoff:3.500A) Proline residue: a 45 - end of helix Processing helix chain 'b' and resid 17 through 43 Processing helix chain 'b' and resid 43 through 49 removed outlier: 4.053A pdb=" N ILE b 47 " --> pdb=" O LEU b 43 " (cutoff:3.500A) removed outlier: 4.130A pdb=" N SER b 48 " --> pdb=" O ILE b 44 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N ASN b 49 " --> pdb=" O PRO b 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 43 through 49' Processing helix chain 'c' and resid 17 through 43 removed outlier: 3.547A pdb=" N PHE c 41 " --> pdb=" O VAL c 37 " (cutoff:3.500A) Processing helix chain 'c' and resid 43 through 48 Processing helix chain 'c' and resid 49 through 51 No H-bonds generated for 'chain 'c' and resid 49 through 51' Processing helix chain 'd' and resid 17 through 48 removed outlier: 3.791A pdb=" N ILE d 44 " --> pdb=" O ALA d 40 " (cutoff:3.500A) Proline residue: d 45 - end of helix Processing helix chain 'e' and resid 17 through 43 Processing helix chain 'e' and resid 43 through 48 removed outlier: 4.060A pdb=" N ILE e 47 " --> pdb=" O LEU e 43 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N SER e 48 " --> pdb=" O ILE e 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 43 through 48' Processing helix chain 'e' and resid 49 through 51 No H-bonds generated for 'chain 'e' and resid 49 through 51' Processing helix chain 'f' and resid 17 through 48 removed outlier: 3.546A pdb=" N PHE f 41 " --> pdb=" O VAL f 37 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N ILE f 44 " --> pdb=" O ALA f 40 " (cutoff:3.500A) Proline residue: f 45 - end of helix Processing helix chain 'f' and resid 49 through 51 No H-bonds generated for 'chain 'f' and resid 49 through 51' Processing helix chain 'g' and resid 17 through 48 removed outlier: 3.735A pdb=" N ILE g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) Proline residue: g 45 - end of helix Processing helix chain 'h' and resid 17 through 43 Processing helix chain 'h' and resid 43 through 49 removed outlier: 4.035A pdb=" N ILE h 47 " --> pdb=" O LEU h 43 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N SER h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ASN h 49 " --> pdb=" O PRO h 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 43 through 49' Processing helix chain 'i' and resid 17 through 48 removed outlier: 3.552A pdb=" N PHE i 41 " --> pdb=" O VAL i 37 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ILE i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Proline residue: i 45 - end of helix Processing helix chain 'i' and resid 49 through 51 No H-bonds generated for 'chain 'i' and resid 49 through 51' Processing helix chain 'j' and resid 17 through 48 removed outlier: 3.795A pdb=" N ILE j 44 " --> pdb=" O ALA j 40 " (cutoff:3.500A) Proline residue: j 45 - end of helix Processing helix chain 'k' and resid 17 through 43 Processing helix chain 'k' and resid 43 through 49 removed outlier: 4.051A pdb=" N ILE k 47 " --> pdb=" O LEU k 43 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N SER k 48 " --> pdb=" O ILE k 44 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N ASN k 49 " --> pdb=" O PRO k 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 43 through 49' Processing helix chain 'l' and resid 17 through 48 removed outlier: 3.552A pdb=" N PHE l 41 " --> pdb=" O VAL l 37 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N ILE l 44 " --> pdb=" O ALA l 40 " (cutoff:3.500A) Proline residue: l 45 - end of helix Processing helix chain 'l' and resid 49 through 51 No H-bonds generated for 'chain 'l' and resid 49 through 51' Processing helix chain 'm' and resid 17 through 48 removed outlier: 3.814A pdb=" N ILE m 44 " --> pdb=" O ALA m 40 " (cutoff:3.500A) Proline residue: m 45 - end of helix Processing helix chain 'n' and resid 17 through 43 Processing helix chain 'n' and resid 43 through 49 removed outlier: 4.047A pdb=" N ILE n 47 " --> pdb=" O LEU n 43 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N SER n 48 " --> pdb=" O ILE n 44 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASN n 49 " --> pdb=" O PRO n 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 43 through 49' Processing helix chain 'o' and resid 17 through 48 removed outlier: 3.548A pdb=" N PHE o 41 " --> pdb=" O VAL o 37 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE o 44 " --> pdb=" O ALA o 40 " (cutoff:3.500A) Proline residue: o 45 - end of helix Processing helix chain 'o' and resid 49 through 51 No H-bonds generated for 'chain 'o' and resid 49 through 51' Processing helix chain 'p' and resid 17 through 48 removed outlier: 3.804A pdb=" N ILE p 44 " --> pdb=" O ALA p 40 " (cutoff:3.500A) Proline residue: p 45 - end of helix Processing helix chain 'q' and resid 17 through 43 Processing helix chain 'q' and resid 43 through 48 removed outlier: 4.060A pdb=" N ILE q 47 " --> pdb=" O LEU q 43 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N SER q 48 " --> pdb=" O ILE q 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 43 through 48' Processing helix chain 'q' and resid 49 through 51 No H-bonds generated for 'chain 'q' and resid 49 through 51' Processing helix chain 'r' and resid 17 through 48 removed outlier: 3.557A pdb=" N PHE r 41 " --> pdb=" O VAL r 37 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ILE r 44 " --> pdb=" O ALA r 40 " (cutoff:3.500A) Proline residue: r 45 - end of helix Processing helix chain 'r' and resid 49 through 51 No H-bonds generated for 'chain 'r' and resid 49 through 51' Processing helix chain 's' and resid 17 through 48 removed outlier: 3.809A pdb=" N ILE s 44 " --> pdb=" O ALA s 40 " (cutoff:3.500A) Proline residue: s 45 - end of helix Processing helix chain 't' and resid 17 through 43 Processing helix chain 't' and resid 43 through 49 removed outlier: 4.054A pdb=" N ILE t 47 " --> pdb=" O LEU t 43 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N SER t 48 " --> pdb=" O ILE t 44 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ASN t 49 " --> pdb=" O PRO t 45 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 43 through 49' Processing helix chain 'u' and resid 17 through 43 removed outlier: 3.548A pdb=" N PHE u 41 " --> pdb=" O VAL u 37 " (cutoff:3.500A) Processing helix chain 'u' and resid 43 through 48 Processing helix chain 'u' and resid 49 through 51 No H-bonds generated for 'chain 'u' and resid 49 through 51' Processing helix chain 'v' and resid 17 through 48 removed outlier: 3.800A pdb=" N ILE v 44 " --> pdb=" O ALA v 40 " (cutoff:3.500A) Proline residue: v 45 - end of helix Processing helix chain 'w' and resid 17 through 43 Processing helix chain 'w' and resid 43 through 48 removed outlier: 4.050A pdb=" N ILE w 47 " --> pdb=" O LEU w 43 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N SER w 48 " --> pdb=" O ILE w 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 43 through 48' Processing helix chain 'w' and resid 49 through 51 No H-bonds generated for 'chain 'w' and resid 49 through 51' Processing helix chain 'x' and resid 17 through 48 removed outlier: 3.554A pdb=" N PHE x 41 " --> pdb=" O VAL x 37 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N ILE x 44 " --> pdb=" O ALA x 40 " (cutoff:3.500A) Proline residue: x 45 - end of helix Processing helix chain 'x' and resid 49 through 51 No H-bonds generated for 'chain 'x' and resid 49 through 51' Processing helix chain 'y' and resid 17 through 48 removed outlier: 3.781A pdb=" N ILE y 44 " --> pdb=" O ALA y 40 " (cutoff:3.500A) Proline residue: y 45 - end of helix Processing helix chain 'z' and resid 17 through 43 Processing helix chain 'z' and resid 43 through 48 removed outlier: 4.060A pdb=" N ILE z 47 " --> pdb=" O LEU z 43 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N SER z 48 " --> pdb=" O ILE z 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 43 through 48' Processing helix chain 'z' and resid 49 through 51 No H-bonds generated for 'chain 'z' and resid 49 through 51' Processing helix chain '1' and resid 17 through 48 removed outlier: 3.545A pdb=" N PHE 1 41 " --> pdb=" O VAL 1 37 " (cutoff:3.500A) removed outlier: 4.184A pdb=" N ILE 1 44 " --> pdb=" O ALA 1 40 " (cutoff:3.500A) Proline residue: 1 45 - end of helix Processing helix chain '1' and resid 49 through 51 No H-bonds generated for 'chain '1' and resid 49 through 51' Processing helix chain '2' and resid 17 through 48 removed outlier: 3.817A pdb=" N ILE 2 44 " --> pdb=" O ALA 2 40 " (cutoff:3.500A) Proline residue: 2 45 - end of helix Processing helix chain '3' and resid 17 through 43 Processing helix chain '3' and resid 43 through 49 removed outlier: 4.036A pdb=" N ILE 3 47 " --> pdb=" O LEU 3 43 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N SER 3 48 " --> pdb=" O ILE 3 44 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ASN 3 49 " --> pdb=" O PRO 3 45 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 43 through 49' Processing helix chain '4' and resid 17 through 43 removed outlier: 3.556A pdb=" N PHE 4 41 " --> pdb=" O VAL 4 37 " (cutoff:3.500A) Processing helix chain '4' and resid 43 through 48 Processing helix chain '4' and resid 49 through 51 No H-bonds generated for 'chain '4' and resid 49 through 51' Processing helix chain '5' and resid 17 through 48 removed outlier: 3.788A pdb=" N ILE 5 44 " --> pdb=" O ALA 5 40 " (cutoff:3.500A) Proline residue: 5 45 - end of helix Processing helix chain '6' and resid 17 through 43 Processing helix chain '6' and resid 43 through 49 removed outlier: 4.067A pdb=" N ILE 6 47 " --> pdb=" O LEU 6 43 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N SER 6 48 " --> pdb=" O ILE 6 44 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ASN 6 49 " --> pdb=" O PRO 6 45 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 43 through 49' Processing helix chain '7' and resid 17 through 43 removed outlier: 3.563A pdb=" N PHE 7 41 " --> pdb=" O VAL 7 37 " (cutoff:3.500A) Processing helix chain '7' and resid 43 through 48 Processing helix chain '7' and resid 49 through 51 No H-bonds generated for 'chain '7' and resid 49 through 51' Processing helix chain '8' and resid 17 through 48 removed outlier: 3.815A pdb=" N ILE 8 44 " --> pdb=" O ALA 8 40 " (cutoff:3.500A) Proline residue: 8 45 - end of helix Processing helix chain '9' and resid 17 through 43 Processing helix chain '9' and resid 43 through 49 removed outlier: 4.063A pdb=" N ILE 9 47 " --> pdb=" O LEU 9 43 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N SER 9 48 " --> pdb=" O ILE 9 44 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ASN 9 49 " --> pdb=" O PRO 9 45 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 43 through 49' Processing helix chain '0' and resid 17 through 48 removed outlier: 3.560A pdb=" N PHE 0 41 " --> pdb=" O VAL 0 37 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE 0 44 " --> pdb=" O ALA 0 40 " (cutoff:3.500A) Proline residue: 0 45 - end of helix Processing helix chain '0' and resid 49 through 51 No H-bonds generated for 'chain '0' and resid 49 through 51' Processing helix chain 'LA' and resid 17 through 48 removed outlier: 3.790A pdb=" N ILELA 44 " --> pdb=" O ALALA 40 " (cutoff:3.500A) Proline residue: LA 45 - end of helix Processing helix chain 'LB' and resid 17 through 43 Processing helix chain 'LB' and resid 43 through 48 removed outlier: 4.056A pdb=" N ILELB 47 " --> pdb=" O LEULB 43 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N SERLB 48 " --> pdb=" O ILELB 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'LB' and resid 43 through 48' Processing helix chain 'LB' and resid 49 through 51 No H-bonds generated for 'chain 'LB' and resid 49 through 51' Processing helix chain 'LC' and resid 17 through 43 removed outlier: 3.553A pdb=" N PHELC 41 " --> pdb=" O VALLC 37 " (cutoff:3.500A) Processing helix chain 'LC' and resid 43 through 48 Processing helix chain 'LC' and resid 49 through 51 No H-bonds generated for 'chain 'LC' and resid 49 through 51' Processing helix chain 'LD' and resid 17 through 48 removed outlier: 3.796A pdb=" N ILELD 44 " --> pdb=" O ALALD 40 " (cutoff:3.500A) Proline residue: LD 45 - end of helix Processing helix chain 'LE' and resid 17 through 43 Processing helix chain 'LE' and resid 43 through 49 removed outlier: 4.053A pdb=" N ILELE 47 " --> pdb=" O LEULE 43 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N SERLE 48 " --> pdb=" O ILELE 44 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N ASNLE 49 " --> pdb=" O PROLE 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'LE' and resid 43 through 49' Processing helix chain 'LF' and resid 17 through 43 removed outlier: 3.551A pdb=" N PHELF 41 " --> pdb=" O VALLF 37 " (cutoff:3.500A) Processing helix chain 'LF' and resid 43 through 48 Processing helix chain 'LF' and resid 49 through 51 No H-bonds generated for 'chain 'LF' and resid 49 through 51' Processing helix chain 'LG' and resid 17 through 48 removed outlier: 3.792A pdb=" N ILELG 44 " --> pdb=" O ALALG 40 " (cutoff:3.500A) Proline residue: LG 45 - end of helix Processing helix chain 'LH' and resid 17 through 43 Processing helix chain 'LH' and resid 43 through 49 removed outlier: 4.091A pdb=" N ILELH 47 " --> pdb=" O LEULH 43 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N SERLH 48 " --> pdb=" O ILELH 44 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ASNLH 49 " --> pdb=" O PROLH 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'LH' and resid 43 through 49' Processing helix chain 'LI' and resid 17 through 48 removed outlier: 3.556A pdb=" N PHELI 41 " --> pdb=" O VALLI 37 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ILELI 44 " --> pdb=" O ALALI 40 " (cutoff:3.500A) Proline residue: LI 45 - end of helix Processing helix chain 'LI' and resid 49 through 51 No H-bonds generated for 'chain 'LI' and resid 49 through 51' Processing helix chain 'LJ' and resid 17 through 48 removed outlier: 3.799A pdb=" N ILELJ 44 " --> pdb=" O ALALJ 40 " (cutoff:3.500A) Proline residue: LJ 45 - end of helix Processing sheet with id=AA1, first strand: chain 'A' and resid 108 through 109 removed outlier: 7.054A pdb=" N TYR A 141 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N ILE A 93 " --> pdb=" O THR A 139 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N THR A 139 " --> pdb=" O ILE A 93 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ILE A 95 " --> pdb=" O THR A 137 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N THR A 137 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 8.292A pdb=" N ILE A 53 " --> pdb=" O GLY A 147 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N VAL A 55 " --> pdb=" O PRO A 149 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N THR A 151 " --> pdb=" O VAL A 55 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N GLY A 57 " --> pdb=" O THR A 151 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N ILE A 153 " --> pdb=" O GLY A 57 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N GLY A 59 " --> pdb=" O ILE A 153 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THR A 79 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 7.388A pdb=" N SER A 58 " --> pdb=" O THR A 77 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N THR A 77 " --> pdb=" O SER A 58 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N THR A 60 " --> pdb=" O ASN A 75 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ASN A 75 " --> pdb=" O THR A 60 " (cutoff:3.500A) removed outlier: 4.021A pdb=" N ILE A 93 " --> pdb=" O PHE A 100 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N ILE A 102 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 8.834A pdb=" N THR A 91 " --> pdb=" O ILE A 102 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 108 through 109 removed outlier: 9.304A pdb=" N ILE B 53 " --> pdb=" O GLY B 147 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N VAL B 55 " --> pdb=" O PRO B 149 " (cutoff:3.500A) removed outlier: 7.178A pdb=" N THR B 151 " --> pdb=" O VAL B 55 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLY B 57 " --> pdb=" O THR B 151 " (cutoff:3.500A) removed outlier: 8.273A pdb=" N ILE B 153 " --> pdb=" O GLY B 57 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N GLY B 59 " --> pdb=" O ILE B 153 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR B 79 " --> pdb=" O LEU B 56 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N SER B 58 " --> pdb=" O THR B 77 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N THR B 77 " --> pdb=" O SER B 58 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N THR B 60 " --> pdb=" O ASN B 75 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N ASN B 75 " --> pdb=" O THR B 60 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE B 93 " --> pdb=" O PHE B 100 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ILE B 102 " --> pdb=" O THR B 91 " (cutoff:3.500A) removed outlier: 9.686A pdb=" N THR B 91 " --> pdb=" O ILE B 102 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 108 through 109 removed outlier: 6.828A pdb=" N TYR C 141 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ILE C 93 " --> pdb=" O THR C 139 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N THR C 139 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N ILE C 95 " --> pdb=" O THR C 137 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N THR C 137 " --> pdb=" O ILE C 95 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N ALA C 148 " --> pdb=" O ILE C 53 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL C 55 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N ALA C 150 " --> pdb=" O VAL C 55 " (cutoff:3.500A) removed outlier: 9.413A pdb=" N GLY C 57 " --> pdb=" O ALA C 150 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N LEU C 152 " --> pdb=" O GLY C 57 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N GLY C 59 " --> pdb=" O LEU C 152 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N TYR C 154 " --> pdb=" O GLY C 59 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N ILE C 61 " --> pdb=" O TYR C 154 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY C 156 " --> pdb=" O ILE C 61 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THR C 79 " --> pdb=" O LEU C 56 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N SER C 58 " --> pdb=" O THR C 77 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N THR C 77 " --> pdb=" O SER C 58 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N THR C 60 " --> pdb=" O ASN C 75 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N ASN C 75 " --> pdb=" O THR C 60 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ILE C 93 " --> pdb=" O PHE C 100 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N ILE C 102 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N THR C 91 " --> pdb=" O ILE C 102 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 108 through 109 removed outlier: 7.022A pdb=" N TYR D 141 " --> pdb=" O THR D 91 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ILE D 93 " --> pdb=" O THR D 139 " (cutoff:3.500A) removed outlier: 6.716A pdb=" N THR D 139 " --> pdb=" O ILE D 93 " (cutoff:3.500A) removed outlier: 4.787A pdb=" N ILE D 95 " --> pdb=" O THR D 137 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N THR D 137 " --> pdb=" O ILE D 95 " (cutoff:3.500A) removed outlier: 8.328A pdb=" N ILE D 53 " --> pdb=" O GLY D 147 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N VAL D 55 " --> pdb=" O PRO D 149 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N THR D 151 " --> pdb=" O VAL D 55 " (cutoff:3.500A) removed outlier: 7.309A pdb=" N GLY D 57 " --> pdb=" O THR D 151 " (cutoff:3.500A) removed outlier: 8.358A pdb=" N ILE D 153 " --> pdb=" O GLY D 57 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N GLY D 59 " --> pdb=" O ILE D 153 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N THR D 79 " --> pdb=" O LEU D 56 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N SER D 58 " --> pdb=" O THR D 77 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N THR D 77 " --> pdb=" O SER D 58 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N THR D 60 " --> pdb=" O ASN D 75 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ASN D 75 " --> pdb=" O THR D 60 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N GLU D 120 " --> pdb=" O ASN D 103 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ILE D 93 " --> pdb=" O PHE D 100 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ILE D 102 " --> pdb=" O THR D 91 " (cutoff:3.500A) removed outlier: 8.578A pdb=" N THR D 91 " --> pdb=" O ILE D 102 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 108 through 109 removed outlier: 9.329A pdb=" N ILE E 53 " --> pdb=" O GLY E 147 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N VAL E 55 " --> pdb=" O PRO E 149 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N THR E 151 " --> pdb=" O VAL E 55 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N GLY E 57 " --> pdb=" O THR E 151 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N ILE E 153 " --> pdb=" O GLY E 57 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY E 59 " --> pdb=" O ILE E 153 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR E 79 " --> pdb=" O LEU E 56 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N SER E 58 " --> pdb=" O THR E 77 " (cutoff:3.500A) removed outlier: 7.893A pdb=" N THR E 77 " --> pdb=" O SER E 58 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N THR E 60 " --> pdb=" O ASN E 75 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N ASN E 75 " --> pdb=" O THR E 60 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ILE E 93 " --> pdb=" O PHE E 100 " (cutoff:3.500A) removed outlier: 6.049A pdb=" N ILE E 102 " --> pdb=" O THR E 91 " (cutoff:3.500A) removed outlier: 9.698A pdb=" N THR E 91 " --> pdb=" O ILE E 102 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 108 through 109 removed outlier: 6.826A pdb=" N TYR F 141 " --> pdb=" O THR F 91 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ILE F 93 " --> pdb=" O THR F 139 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N THR F 139 " --> pdb=" O ILE F 93 " (cutoff:3.500A) removed outlier: 4.956A pdb=" N ILE F 95 " --> pdb=" O THR F 137 " (cutoff:3.500A) removed outlier: 7.239A pdb=" N THR F 137 " --> pdb=" O ILE F 95 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N ALA F 148 " --> pdb=" O ILE F 53 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N VAL F 55 " --> pdb=" O ALA F 148 " (cutoff:3.500A) removed outlier: 6.866A pdb=" N ALA F 150 " --> pdb=" O VAL F 55 " (cutoff:3.500A) removed outlier: 9.394A pdb=" N GLY F 57 " --> pdb=" O ALA F 150 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LEU F 152 " --> pdb=" O GLY F 57 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N GLY F 59 " --> pdb=" O LEU F 152 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N TYR F 154 " --> pdb=" O GLY F 59 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ILE F 61 " --> pdb=" O TYR F 154 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY F 156 " --> pdb=" O ILE F 61 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N LEU F 56 " --> pdb=" O LYS F 81 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N LYS F 81 " --> pdb=" O LEU F 56 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N SER F 58 " --> pdb=" O THR F 79 " (cutoff:3.500A) removed outlier: 5.614A pdb=" N THR F 79 " --> pdb=" O SER F 58 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE F 93 " --> pdb=" O PHE F 100 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ILE F 102 " --> pdb=" O THR F 91 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N THR F 91 " --> pdb=" O ILE F 102 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 108 through 109 removed outlier: 7.038A pdb=" N TYR G 141 " --> pdb=" O THR G 91 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILE G 93 " --> pdb=" O THR G 139 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N THR G 139 " --> pdb=" O ILE G 93 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILE G 95 " --> pdb=" O THR G 137 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N THR G 137 " --> pdb=" O ILE G 95 " (cutoff:3.500A) removed outlier: 8.335A pdb=" N ILE G 53 " --> pdb=" O GLY G 147 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N VAL G 55 " --> pdb=" O PRO G 149 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N THR G 151 " --> pdb=" O VAL G 55 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N GLY G 57 " --> pdb=" O THR G 151 " (cutoff:3.500A) removed outlier: 8.366A pdb=" N ILE G 153 " --> pdb=" O GLY G 57 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY G 59 " --> pdb=" O ILE G 153 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THR G 79 " --> pdb=" O LEU G 56 " (cutoff:3.500A) removed outlier: 7.387A pdb=" N SER G 58 " --> pdb=" O THR G 77 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N THR G 77 " --> pdb=" O SER G 58 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N THR G 60 " --> pdb=" O ASN G 75 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ASN G 75 " --> pdb=" O THR G 60 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ILE G 93 " --> pdb=" O PHE G 100 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N ILE G 102 " --> pdb=" O THR G 91 " (cutoff:3.500A) removed outlier: 8.892A pdb=" N THR G 91 " --> pdb=" O ILE G 102 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 108 through 109 removed outlier: 9.317A pdb=" N ILE H 53 " --> pdb=" O GLY H 147 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N VAL H 55 " --> pdb=" O PRO H 149 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR H 151 " --> pdb=" O VAL H 55 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N GLY H 57 " --> pdb=" O THR H 151 " (cutoff:3.500A) removed outlier: 8.272A pdb=" N ILE H 153 " --> pdb=" O GLY H 57 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N GLY H 59 " --> pdb=" O ILE H 153 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N THR H 79 " --> pdb=" O LEU H 56 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N SER H 58 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N THR H 77 " --> pdb=" O SER H 58 " (cutoff:3.500A) removed outlier: 6.111A pdb=" N THR H 60 " --> pdb=" O ASN H 75 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N ASN H 75 " --> pdb=" O THR H 60 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE H 93 " --> pdb=" O PHE H 100 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ILE H 102 " --> pdb=" O THR H 91 " (cutoff:3.500A) removed outlier: 9.699A pdb=" N THR H 91 " --> pdb=" O ILE H 102 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 108 through 109 removed outlier: 6.844A pdb=" N TYR I 141 " --> pdb=" O THR I 91 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE I 93 " --> pdb=" O THR I 139 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N THR I 139 " --> pdb=" O ILE I 93 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ILE I 95 " --> pdb=" O THR I 137 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N THR I 137 " --> pdb=" O ILE I 95 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N ALA I 148 " --> pdb=" O ILE I 53 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N VAL I 55 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA I 150 " --> pdb=" O VAL I 55 " (cutoff:3.500A) removed outlier: 9.407A pdb=" N GLY I 57 " --> pdb=" O ALA I 150 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N LEU I 152 " --> pdb=" O GLY I 57 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N GLY I 59 " --> pdb=" O LEU I 152 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N TYR I 154 " --> pdb=" O GLY I 59 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N ILE I 61 " --> pdb=" O TYR I 154 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLY I 156 " --> pdb=" O ILE I 61 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N THR I 79 " --> pdb=" O LEU I 56 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N SER I 58 " --> pdb=" O THR I 77 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N THR I 77 " --> pdb=" O SER I 58 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THR I 60 " --> pdb=" O ASN I 75 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N ASN I 75 " --> pdb=" O THR I 60 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ILE I 93 " --> pdb=" O PHE I 100 " (cutoff:3.500A) removed outlier: 5.049A pdb=" N ILE I 102 " --> pdb=" O THR I 91 " (cutoff:3.500A) removed outlier: 8.024A pdb=" N THR I 91 " --> pdb=" O ILE I 102 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 108 through 109 removed outlier: 7.035A pdb=" N TYR J 141 " --> pdb=" O THR J 91 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ILE J 93 " --> pdb=" O THR J 139 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N THR J 139 " --> pdb=" O ILE J 93 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N ILE J 95 " --> pdb=" O THR J 137 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N THR J 137 " --> pdb=" O ILE J 95 " (cutoff:3.500A) removed outlier: 8.369A pdb=" N ILE J 53 " --> pdb=" O GLY J 147 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N VAL J 55 " --> pdb=" O PRO J 149 " (cutoff:3.500A) removed outlier: 7.838A pdb=" N THR J 151 " --> pdb=" O VAL J 55 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N GLY J 57 " --> pdb=" O THR J 151 " (cutoff:3.500A) removed outlier: 8.322A pdb=" N ILE J 153 " --> pdb=" O GLY J 57 " (cutoff:3.500A) removed outlier: 6.482A pdb=" N GLY J 59 " --> pdb=" O ILE J 153 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N THR J 79 " --> pdb=" O LEU J 56 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N SER J 58 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 7.656A pdb=" N THR J 77 " --> pdb=" O SER J 58 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N THR J 60 " --> pdb=" O ASN J 75 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N ASN J 75 " --> pdb=" O THR J 60 " (cutoff:3.500A) removed outlier: 4.612A pdb=" N GLU J 120 " --> pdb=" O ASN J 103 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE J 93 " --> pdb=" O PHE J 100 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N ILE J 102 " --> pdb=" O THR J 91 " (cutoff:3.500A) removed outlier: 8.577A pdb=" N THR J 91 " --> pdb=" O ILE J 102 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 108 through 109 removed outlier: 9.329A pdb=" N ILE K 53 " --> pdb=" O GLY K 147 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N VAL K 55 " --> pdb=" O PRO K 149 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N THR K 151 " --> pdb=" O VAL K 55 " (cutoff:3.500A) removed outlier: 7.389A pdb=" N GLY K 57 " --> pdb=" O THR K 151 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ILE K 153 " --> pdb=" O GLY K 57 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N GLY K 59 " --> pdb=" O ILE K 153 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N THR K 79 " --> pdb=" O LEU K 56 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N SER K 58 " --> pdb=" O THR K 77 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N THR K 77 " --> pdb=" O SER K 58 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N THR K 60 " --> pdb=" O ASN K 75 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N ASN K 75 " --> pdb=" O THR K 60 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ILE K 93 " --> pdb=" O PHE K 100 " (cutoff:3.500A) removed outlier: 6.068A pdb=" N ILE K 102 " --> pdb=" O THR K 91 " (cutoff:3.500A) removed outlier: 9.709A pdb=" N THR K 91 " --> pdb=" O ILE K 102 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 108 through 109 removed outlier: 6.842A pdb=" N TYR L 141 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ILE L 93 " --> pdb=" O THR L 139 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N THR L 139 " --> pdb=" O ILE L 93 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ILE L 95 " --> pdb=" O THR L 137 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR L 137 " --> pdb=" O ILE L 95 " (cutoff:3.500A) removed outlier: 5.853A pdb=" N ALA L 148 " --> pdb=" O ILE L 53 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N VAL L 55 " --> pdb=" O ALA L 148 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ALA L 150 " --> pdb=" O VAL L 55 " (cutoff:3.500A) removed outlier: 9.406A pdb=" N GLY L 57 " --> pdb=" O ALA L 150 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N LEU L 152 " --> pdb=" O GLY L 57 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N GLY L 59 " --> pdb=" O LEU L 152 " (cutoff:3.500A) removed outlier: 5.724A pdb=" N TYR L 154 " --> pdb=" O GLY L 59 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ILE L 61 " --> pdb=" O TYR L 154 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N GLY L 156 " --> pdb=" O ILE L 61 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N THR L 79 " --> pdb=" O LEU L 56 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N SER L 58 " --> pdb=" O THR L 77 " (cutoff:3.500A) removed outlier: 7.702A pdb=" N THR L 77 " --> pdb=" O SER L 58 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N THR L 60 " --> pdb=" O ASN L 75 " (cutoff:3.500A) removed outlier: 6.243A pdb=" N ASN L 75 " --> pdb=" O THR L 60 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N GLU L 120 " --> pdb=" O ASN L 103 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE L 93 " --> pdb=" O PHE L 100 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N ILE L 102 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N THR L 91 " --> pdb=" O ILE L 102 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 108 through 109 removed outlier: 7.045A pdb=" N TYR M 141 " --> pdb=" O THR M 91 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ILE M 93 " --> pdb=" O THR M 139 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR M 139 " --> pdb=" O ILE M 93 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N ILE M 95 " --> pdb=" O THR M 137 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N THR M 137 " --> pdb=" O ILE M 95 " (cutoff:3.500A) removed outlier: 8.303A pdb=" N ILE M 53 " --> pdb=" O GLY M 147 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N VAL M 55 " --> pdb=" O PRO M 149 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N THR M 151 " --> pdb=" O VAL M 55 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N GLY M 57 " --> pdb=" O THR M 151 " (cutoff:3.500A) removed outlier: 8.370A pdb=" N ILE M 153 " --> pdb=" O GLY M 57 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N GLY M 59 " --> pdb=" O ILE M 153 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N THR M 79 " --> pdb=" O LEU M 56 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N SER M 58 " --> pdb=" O THR M 77 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N THR M 77 " --> pdb=" O SER M 58 " (cutoff:3.500A) removed outlier: 6.266A pdb=" N THR M 60 " --> pdb=" O ASN M 75 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N ASN M 75 " --> pdb=" O THR M 60 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ILE M 93 " --> pdb=" O PHE M 100 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ILE M 102 " --> pdb=" O THR M 91 " (cutoff:3.500A) removed outlier: 8.796A pdb=" N THR M 91 " --> pdb=" O ILE M 102 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 108 through 109 removed outlier: 9.314A pdb=" N ILE N 53 " --> pdb=" O GLY N 147 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N VAL N 55 " --> pdb=" O PRO N 149 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N THR N 151 " --> pdb=" O VAL N 55 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY N 57 " --> pdb=" O THR N 151 " (cutoff:3.500A) removed outlier: 8.265A pdb=" N ILE N 153 " --> pdb=" O GLY N 57 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N GLY N 59 " --> pdb=" O ILE N 153 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N THR N 79 " --> pdb=" O LEU N 56 " (cutoff:3.500A) removed outlier: 7.289A pdb=" N SER N 58 " --> pdb=" O THR N 77 " (cutoff:3.500A) removed outlier: 7.867A pdb=" N THR N 77 " --> pdb=" O SER N 58 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N THR N 60 " --> pdb=" O ASN N 75 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N ASN N 75 " --> pdb=" O THR N 60 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ILE N 93 " --> pdb=" O PHE N 100 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N ILE N 102 " --> pdb=" O THR N 91 " (cutoff:3.500A) removed outlier: 9.705A pdb=" N THR N 91 " --> pdb=" O ILE N 102 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 108 through 109 removed outlier: 6.827A pdb=" N TYR O 141 " --> pdb=" O THR O 91 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE O 93 " --> pdb=" O THR O 139 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR O 139 " --> pdb=" O ILE O 93 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE O 95 " --> pdb=" O THR O 137 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR O 137 " --> pdb=" O ILE O 95 " (cutoff:3.500A) removed outlier: 5.840A pdb=" N ALA O 148 " --> pdb=" O ILE O 53 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N VAL O 55 " --> pdb=" O ALA O 148 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N ALA O 150 " --> pdb=" O VAL O 55 " (cutoff:3.500A) removed outlier: 9.398A pdb=" N GLY O 57 " --> pdb=" O ALA O 150 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N LEU O 152 " --> pdb=" O GLY O 57 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N GLY O 59 " --> pdb=" O LEU O 152 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N TYR O 154 " --> pdb=" O GLY O 59 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ILE O 61 " --> pdb=" O TYR O 154 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLY O 156 " --> pdb=" O ILE O 61 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N THR O 79 " --> pdb=" O LEU O 56 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N SER O 58 " --> pdb=" O THR O 77 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N THR O 77 " --> pdb=" O SER O 58 " (cutoff:3.500A) removed outlier: 6.245A pdb=" N THR O 60 " --> pdb=" O ASN O 75 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ASN O 75 " --> pdb=" O THR O 60 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE O 93 " --> pdb=" O PHE O 100 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N ILE O 102 " --> pdb=" O THR O 91 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N THR O 91 " --> pdb=" O ILE O 102 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 108 through 109 removed outlier: 7.038A pdb=" N TYR P 141 " --> pdb=" O THR P 91 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N ILE P 93 " --> pdb=" O THR P 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR P 139 " --> pdb=" O ILE P 93 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ILE P 95 " --> pdb=" O THR P 137 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR P 137 " --> pdb=" O ILE P 95 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ILE P 53 " --> pdb=" O GLY P 147 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N VAL P 55 " --> pdb=" O PRO P 149 " (cutoff:3.500A) removed outlier: 7.863A pdb=" N THR P 151 " --> pdb=" O VAL P 55 " (cutoff:3.500A) removed outlier: 7.304A pdb=" N GLY P 57 " --> pdb=" O THR P 151 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N ILE P 153 " --> pdb=" O GLY P 57 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY P 59 " --> pdb=" O ILE P 153 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N THR P 79 " --> pdb=" O LEU P 56 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N SER P 58 " --> pdb=" O THR P 77 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N THR P 77 " --> pdb=" O SER P 58 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N THR P 60 " --> pdb=" O ASN P 75 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N ASN P 75 " --> pdb=" O THR P 60 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLU P 120 " --> pdb=" O ASN P 103 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE P 93 " --> pdb=" O PHE P 100 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N ILE P 102 " --> pdb=" O THR P 91 " (cutoff:3.500A) removed outlier: 8.602A pdb=" N THR P 91 " --> pdb=" O ILE P 102 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'Q' and resid 108 through 109 removed outlier: 9.318A pdb=" N ILE Q 53 " --> pdb=" O GLY Q 147 " (cutoff:3.500A) removed outlier: 6.031A pdb=" N VAL Q 55 " --> pdb=" O PRO Q 149 " (cutoff:3.500A) removed outlier: 7.176A pdb=" N THR Q 151 " --> pdb=" O VAL Q 55 " (cutoff:3.500A) removed outlier: 7.377A pdb=" N GLY Q 57 " --> pdb=" O THR Q 151 " (cutoff:3.500A) removed outlier: 8.261A pdb=" N ILE Q 153 " --> pdb=" O GLY Q 57 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N GLY Q 59 " --> pdb=" O ILE Q 153 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR Q 79 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N SER Q 58 " --> pdb=" O THR Q 77 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N THR Q 77 " --> pdb=" O SER Q 58 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N THR Q 60 " --> pdb=" O ASN Q 75 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ASN Q 75 " --> pdb=" O THR Q 60 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ILE Q 93 " --> pdb=" O PHE Q 100 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ILE Q 102 " --> pdb=" O THR Q 91 " (cutoff:3.500A) removed outlier: 9.709A pdb=" N THR Q 91 " --> pdb=" O ILE Q 102 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 108 through 109 removed outlier: 6.831A pdb=" N TYR R 141 " --> pdb=" O THR R 91 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE R 93 " --> pdb=" O THR R 139 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N THR R 139 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ILE R 95 " --> pdb=" O THR R 137 " (cutoff:3.500A) removed outlier: 7.253A pdb=" N THR R 137 " --> pdb=" O ILE R 95 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N ALA R 148 " --> pdb=" O ILE R 53 " (cutoff:3.500A) removed outlier: 7.004A pdb=" N VAL R 55 " --> pdb=" O ALA R 148 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N ALA R 150 " --> pdb=" O VAL R 55 " (cutoff:3.500A) removed outlier: 9.407A pdb=" N GLY R 57 " --> pdb=" O ALA R 150 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N LEU R 152 " --> pdb=" O GLY R 57 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLY R 59 " --> pdb=" O LEU R 152 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N TYR R 154 " --> pdb=" O GLY R 59 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ILE R 61 " --> pdb=" O TYR R 154 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N GLY R 156 " --> pdb=" O ILE R 61 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N LEU R 56 " --> pdb=" O LYS R 81 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N LYS R 81 " --> pdb=" O LEU R 56 " (cutoff:3.500A) removed outlier: 7.349A pdb=" N SER R 58 " --> pdb=" O THR R 79 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N THR R 79 " --> pdb=" O SER R 58 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ILE R 93 " --> pdb=" O PHE R 100 " (cutoff:3.500A) removed outlier: 5.057A pdb=" N ILE R 102 " --> pdb=" O THR R 91 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N THR R 91 " --> pdb=" O ILE R 102 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'S' and resid 108 through 109 removed outlier: 7.045A pdb=" N TYR S 141 " --> pdb=" O THR S 91 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N ILE S 93 " --> pdb=" O THR S 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THR S 139 " --> pdb=" O ILE S 93 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILE S 95 " --> pdb=" O THR S 137 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N THR S 137 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N ILE S 53 " --> pdb=" O GLY S 147 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N VAL S 55 " --> pdb=" O PRO S 149 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N THR S 151 " --> pdb=" O VAL S 55 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N GLY S 57 " --> pdb=" O THR S 151 " (cutoff:3.500A) removed outlier: 8.324A pdb=" N ILE S 153 " --> pdb=" O GLY S 57 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N GLY S 59 " --> pdb=" O ILE S 153 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N THR S 79 " --> pdb=" O LEU S 56 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N SER S 58 " --> pdb=" O THR S 77 " (cutoff:3.500A) removed outlier: 7.649A pdb=" N THR S 77 " --> pdb=" O SER S 58 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N THR S 60 " --> pdb=" O ASN S 75 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N ASN S 75 " --> pdb=" O THR S 60 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLU S 120 " --> pdb=" O ASN S 103 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N ILE S 93 " --> pdb=" O PHE S 100 " (cutoff:3.500A) removed outlier: 5.330A pdb=" N ILE S 102 " --> pdb=" O THR S 91 " (cutoff:3.500A) removed outlier: 8.568A pdb=" N THR S 91 " --> pdb=" O ILE S 102 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 108 through 109 removed outlier: 9.338A pdb=" N ILE T 53 " --> pdb=" O GLY T 147 " (cutoff:3.500A) removed outlier: 6.026A pdb=" N VAL T 55 " --> pdb=" O PRO T 149 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N THR T 151 " --> pdb=" O VAL T 55 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N GLY T 57 " --> pdb=" O THR T 151 " (cutoff:3.500A) removed outlier: 8.277A pdb=" N ILE T 153 " --> pdb=" O GLY T 57 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N GLY T 59 " --> pdb=" O ILE T 153 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N THR T 79 " --> pdb=" O LEU T 56 " (cutoff:3.500A) removed outlier: 7.284A pdb=" N SER T 58 " --> pdb=" O THR T 77 " (cutoff:3.500A) removed outlier: 7.843A pdb=" N THR T 77 " --> pdb=" O SER T 58 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N THR T 60 " --> pdb=" O ASN T 75 " (cutoff:3.500A) removed outlier: 6.161A pdb=" N ASN T 75 " --> pdb=" O THR T 60 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ILE T 93 " --> pdb=" O PHE T 100 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N ILE T 102 " --> pdb=" O THR T 91 " (cutoff:3.500A) removed outlier: 9.663A pdb=" N THR T 91 " --> pdb=" O ILE T 102 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'U' and resid 108 through 109 removed outlier: 6.855A pdb=" N TYR U 141 " --> pdb=" O THR U 91 " (cutoff:3.500A) removed outlier: 4.397A pdb=" N ILE U 93 " --> pdb=" O THR U 139 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N THR U 139 " --> pdb=" O ILE U 93 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N ILE U 95 " --> pdb=" O THR U 137 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR U 137 " --> pdb=" O ILE U 95 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N ALA U 148 " --> pdb=" O ILE U 53 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N VAL U 55 " --> pdb=" O ALA U 148 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N ALA U 150 " --> pdb=" O VAL U 55 " (cutoff:3.500A) removed outlier: 9.412A pdb=" N GLY U 57 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N LEU U 152 " --> pdb=" O GLY U 57 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N GLY U 59 " --> pdb=" O LEU U 152 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N TYR U 154 " --> pdb=" O GLY U 59 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N ILE U 61 " --> pdb=" O TYR U 154 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLY U 156 " --> pdb=" O ILE U 61 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N THR U 79 " --> pdb=" O LEU U 56 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N SER U 58 " --> pdb=" O THR U 77 " (cutoff:3.500A) removed outlier: 7.678A pdb=" N THR U 77 " --> pdb=" O SER U 58 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N THR U 60 " --> pdb=" O ASN U 75 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N ASN U 75 " --> pdb=" O THR U 60 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE U 93 " --> pdb=" O PHE U 100 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ILE U 102 " --> pdb=" O THR U 91 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N THR U 91 " --> pdb=" O ILE U 102 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'V' and resid 108 through 109 removed outlier: 7.022A pdb=" N TYR V 141 " --> pdb=" O THR V 91 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE V 93 " --> pdb=" O THR V 139 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N THR V 139 " --> pdb=" O ILE V 93 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N ILE V 95 " --> pdb=" O THR V 137 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N THR V 137 " --> pdb=" O ILE V 95 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N ILE V 53 " --> pdb=" O GLY V 147 " (cutoff:3.500A) removed outlier: 5.584A pdb=" N VAL V 55 " --> pdb=" O PRO V 149 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N THR V 151 " --> pdb=" O VAL V 55 " (cutoff:3.500A) removed outlier: 7.309A pdb=" N GLY V 57 " --> pdb=" O THR V 151 " (cutoff:3.500A) removed outlier: 8.370A pdb=" N ILE V 153 " --> pdb=" O GLY V 57 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N GLY V 59 " --> pdb=" O ILE V 153 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N THR V 79 " --> pdb=" O LEU V 56 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N SER V 58 " --> pdb=" O THR V 77 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N THR V 77 " --> pdb=" O SER V 58 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N THR V 60 " --> pdb=" O ASN V 75 " (cutoff:3.500A) removed outlier: 6.251A pdb=" N ASN V 75 " --> pdb=" O THR V 60 " (cutoff:3.500A) removed outlier: 4.509A pdb=" N GLU V 120 " --> pdb=" O ASN V 103 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ILE V 93 " --> pdb=" O PHE V 100 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N ILE V 102 " --> pdb=" O THR V 91 " (cutoff:3.500A) removed outlier: 8.547A pdb=" N THR V 91 " --> pdb=" O ILE V 102 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'W' and resid 108 through 109 removed outlier: 9.324A pdb=" N ILE W 53 " --> pdb=" O GLY W 147 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N VAL W 55 " --> pdb=" O PRO W 149 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N THR W 151 " --> pdb=" O VAL W 55 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N GLY W 57 " --> pdb=" O THR W 151 " (cutoff:3.500A) removed outlier: 8.272A pdb=" N ILE W 153 " --> pdb=" O GLY W 57 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N GLY W 59 " --> pdb=" O ILE W 153 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N THR W 79 " --> pdb=" O LEU W 56 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N SER W 58 " --> pdb=" O THR W 77 " (cutoff:3.500A) removed outlier: 7.870A pdb=" N THR W 77 " --> pdb=" O SER W 58 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N THR W 60 " --> pdb=" O ASN W 75 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N ASN W 75 " --> pdb=" O THR W 60 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE W 93 " --> pdb=" O PHE W 100 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ILE W 102 " --> pdb=" O THR W 91 " (cutoff:3.500A) removed outlier: 9.706A pdb=" N THR W 91 " --> pdb=" O ILE W 102 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'X' and resid 108 through 109 removed outlier: 6.825A pdb=" N TYR X 141 " --> pdb=" O THR X 91 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ILE X 93 " --> pdb=" O THR X 139 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N THR X 139 " --> pdb=" O ILE X 93 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE X 95 " --> pdb=" O THR X 137 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR X 137 " --> pdb=" O ILE X 95 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N ALA X 148 " --> pdb=" O ILE X 53 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N VAL X 55 " --> pdb=" O ALA X 148 " (cutoff:3.500A) removed outlier: 6.857A pdb=" N ALA X 150 " --> pdb=" O VAL X 55 " (cutoff:3.500A) removed outlier: 9.400A pdb=" N GLY X 57 " --> pdb=" O ALA X 150 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N LEU X 152 " --> pdb=" O GLY X 57 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N GLY X 59 " --> pdb=" O LEU X 152 " (cutoff:3.500A) removed outlier: 5.715A pdb=" N TYR X 154 " --> pdb=" O GLY X 59 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ILE X 61 " --> pdb=" O TYR X 154 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLY X 156 " --> pdb=" O ILE X 61 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N THR X 79 " --> pdb=" O LEU X 56 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N SER X 58 " --> pdb=" O THR X 77 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N THR X 77 " --> pdb=" O SER X 58 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N THR X 60 " --> pdb=" O ASN X 75 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N ASN X 75 " --> pdb=" O THR X 60 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE X 93 " --> pdb=" O PHE X 100 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ILE X 102 " --> pdb=" O THR X 91 " (cutoff:3.500A) removed outlier: 8.025A pdb=" N THR X 91 " --> pdb=" O ILE X 102 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'Y' and resid 108 through 109 removed outlier: 7.047A pdb=" N TYR Y 141 " --> pdb=" O THR Y 91 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ILE Y 93 " --> pdb=" O THR Y 139 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N THR Y 139 " --> pdb=" O ILE Y 93 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ILE Y 95 " --> pdb=" O THR Y 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N THR Y 137 " --> pdb=" O ILE Y 95 " (cutoff:3.500A) removed outlier: 8.251A pdb=" N ILE Y 53 " --> pdb=" O GLY Y 147 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N VAL Y 55 " --> pdb=" O PRO Y 149 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N THR Y 151 " --> pdb=" O VAL Y 55 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N GLY Y 57 " --> pdb=" O THR Y 151 " (cutoff:3.500A) removed outlier: 8.367A pdb=" N ILE Y 153 " --> pdb=" O GLY Y 57 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N GLY Y 59 " --> pdb=" O ILE Y 153 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N THR Y 79 " --> pdb=" O LEU Y 56 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N SER Y 58 " --> pdb=" O THR Y 77 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N THR Y 77 " --> pdb=" O SER Y 58 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N THR Y 60 " --> pdb=" O ASN Y 75 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N ASN Y 75 " --> pdb=" O THR Y 60 " (cutoff:3.500A) removed outlier: 4.579A pdb=" N GLU Y 120 " --> pdb=" O ASN Y 103 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE Y 93 " --> pdb=" O PHE Y 100 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N ILE Y 102 " --> pdb=" O THR Y 91 " (cutoff:3.500A) removed outlier: 8.615A pdb=" N THR Y 91 " --> pdb=" O ILE Y 102 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'Z' and resid 108 through 109 removed outlier: 9.312A pdb=" N ILE Z 53 " --> pdb=" O GLY Z 147 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N VAL Z 55 " --> pdb=" O PRO Z 149 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR Z 151 " --> pdb=" O VAL Z 55 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N GLY Z 57 " --> pdb=" O THR Z 151 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N ILE Z 153 " --> pdb=" O GLY Z 57 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLY Z 59 " --> pdb=" O ILE Z 153 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N THR Z 79 " --> pdb=" O LEU Z 56 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N SER Z 58 " --> pdb=" O THR Z 77 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N THR Z 77 " --> pdb=" O SER Z 58 " (cutoff:3.500A) removed outlier: 6.097A pdb=" N THR Z 60 " --> pdb=" O ASN Z 75 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N ASN Z 75 " --> pdb=" O THR Z 60 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ILE Z 93 " --> pdb=" O PHE Z 100 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N ILE Z 102 " --> pdb=" O THR Z 91 " (cutoff:3.500A) removed outlier: 9.692A pdb=" N THR Z 91 " --> pdb=" O ILE Z 102 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'a' and resid 108 through 109 removed outlier: 6.836A pdb=" N TYR a 141 " --> pdb=" O THR a 91 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE a 93 " --> pdb=" O THR a 139 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N THR a 139 " --> pdb=" O ILE a 93 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ILE a 95 " --> pdb=" O THR a 137 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR a 137 " --> pdb=" O ILE a 95 " (cutoff:3.500A) removed outlier: 5.839A pdb=" N ALA a 148 " --> pdb=" O ILE a 53 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N VAL a 55 " --> pdb=" O ALA a 148 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ALA a 150 " --> pdb=" O VAL a 55 " (cutoff:3.500A) removed outlier: 9.405A pdb=" N GLY a 57 " --> pdb=" O ALA a 150 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N LEU a 152 " --> pdb=" O GLY a 57 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N GLY a 59 " --> pdb=" O LEU a 152 " (cutoff:3.500A) removed outlier: 5.707A pdb=" N TYR a 154 " --> pdb=" O GLY a 59 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ILE a 61 " --> pdb=" O TYR a 154 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLY a 156 " --> pdb=" O ILE a 61 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N THR a 79 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N SER a 58 " --> pdb=" O THR a 77 " (cutoff:3.500A) removed outlier: 7.716A pdb=" N THR a 77 " --> pdb=" O SER a 58 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR a 60 " --> pdb=" O ASN a 75 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ASN a 75 " --> pdb=" O THR a 60 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE a 93 " --> pdb=" O PHE a 100 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N ILE a 102 " --> pdb=" O THR a 91 " (cutoff:3.500A) removed outlier: 8.002A pdb=" N THR a 91 " --> pdb=" O ILE a 102 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'b' and resid 108 through 109 removed outlier: 7.040A pdb=" N TYR b 141 " --> pdb=" O THR b 91 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N ILE b 93 " --> pdb=" O THR b 139 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N THR b 139 " --> pdb=" O ILE b 93 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ILE b 95 " --> pdb=" O THR b 137 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N THR b 137 " --> pdb=" O ILE b 95 " (cutoff:3.500A) removed outlier: 8.329A pdb=" N ILE b 53 " --> pdb=" O GLY b 147 " (cutoff:3.500A) removed outlier: 5.574A pdb=" N VAL b 55 " --> pdb=" O PRO b 149 " (cutoff:3.500A) removed outlier: 7.836A pdb=" N THR b 151 " --> pdb=" O VAL b 55 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N GLY b 57 " --> pdb=" O THR b 151 " (cutoff:3.500A) removed outlier: 8.361A pdb=" N ILE b 153 " --> pdb=" O GLY b 57 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N GLY b 59 " --> pdb=" O ILE b 153 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N THR b 79 " --> pdb=" O LEU b 56 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N SER b 58 " --> pdb=" O THR b 77 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N THR b 77 " --> pdb=" O SER b 58 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR b 60 " --> pdb=" O ASN b 75 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N ASN b 75 " --> pdb=" O THR b 60 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLU b 120 " --> pdb=" O ASN b 103 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE b 93 " --> pdb=" O PHE b 100 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N ILE b 102 " --> pdb=" O THR b 91 " (cutoff:3.500A) removed outlier: 8.585A pdb=" N THR b 91 " --> pdb=" O ILE b 102 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'c' and resid 108 through 109 removed outlier: 9.327A pdb=" N ILE c 53 " --> pdb=" O GLY c 147 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N VAL c 55 " --> pdb=" O PRO c 149 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N THR c 151 " --> pdb=" O VAL c 55 " (cutoff:3.500A) removed outlier: 7.386A pdb=" N GLY c 57 " --> pdb=" O THR c 151 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N ILE c 153 " --> pdb=" O GLY c 57 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N GLY c 59 " --> pdb=" O ILE c 153 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N THR c 79 " --> pdb=" O LEU c 56 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N SER c 58 " --> pdb=" O THR c 77 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N THR c 77 " --> pdb=" O SER c 58 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N THR c 60 " --> pdb=" O ASN c 75 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ASN c 75 " --> pdb=" O THR c 60 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE c 93 " --> pdb=" O PHE c 100 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N ILE c 102 " --> pdb=" O THR c 91 " (cutoff:3.500A) removed outlier: 9.721A pdb=" N THR c 91 " --> pdb=" O ILE c 102 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'd' and resid 108 through 109 removed outlier: 6.842A pdb=" N TYR d 141 " --> pdb=" O THR d 91 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N ILE d 93 " --> pdb=" O THR d 139 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR d 139 " --> pdb=" O ILE d 93 " (cutoff:3.500A) removed outlier: 4.951A pdb=" N ILE d 95 " --> pdb=" O THR d 137 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR d 137 " --> pdb=" O ILE d 95 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ALA d 148 " --> pdb=" O ILE d 53 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N VAL d 55 " --> pdb=" O ALA d 148 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ALA d 150 " --> pdb=" O VAL d 55 " (cutoff:3.500A) removed outlier: 9.422A pdb=" N GLY d 57 " --> pdb=" O ALA d 150 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N LEU d 152 " --> pdb=" O GLY d 57 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY d 59 " --> pdb=" O LEU d 152 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N TYR d 154 " --> pdb=" O GLY d 59 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ILE d 61 " --> pdb=" O TYR d 154 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLY d 156 " --> pdb=" O ILE d 61 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N THR d 79 " --> pdb=" O LEU d 56 " (cutoff:3.500A) removed outlier: 7.333A pdb=" N SER d 58 " --> pdb=" O THR d 77 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N THR d 77 " --> pdb=" O SER d 58 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N THR d 60 " --> pdb=" O ASN d 75 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N ASN d 75 " --> pdb=" O THR d 60 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE d 93 " --> pdb=" O PHE d 100 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ILE d 102 " --> pdb=" O THR d 91 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N THR d 91 " --> pdb=" O ILE d 102 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'e' and resid 108 through 109 removed outlier: 7.044A pdb=" N TYR e 141 " --> pdb=" O THR e 91 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N ILE e 93 " --> pdb=" O THR e 139 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THR e 139 " --> pdb=" O ILE e 93 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N ILE e 95 " --> pdb=" O THR e 137 " (cutoff:3.500A) removed outlier: 7.077A pdb=" N THR e 137 " --> pdb=" O ILE e 95 " (cutoff:3.500A) removed outlier: 8.379A pdb=" N ILE e 53 " --> pdb=" O GLY e 147 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N VAL e 55 " --> pdb=" O PRO e 149 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N THR e 151 " --> pdb=" O VAL e 55 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N GLY e 57 " --> pdb=" O THR e 151 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N ILE e 153 " --> pdb=" O GLY e 57 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N GLY e 59 " --> pdb=" O ILE e 153 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N THR e 79 " --> pdb=" O LEU e 56 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N SER e 58 " --> pdb=" O THR e 77 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N THR e 77 " --> pdb=" O SER e 58 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THR e 60 " --> pdb=" O ASN e 75 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ASN e 75 " --> pdb=" O THR e 60 " (cutoff:3.500A) removed outlier: 4.519A pdb=" N GLU e 120 " --> pdb=" O ASN e 103 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N ILE e 93 " --> pdb=" O PHE e 100 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ILE e 102 " --> pdb=" O THR e 91 " (cutoff:3.500A) removed outlier: 8.563A pdb=" N THR e 91 " --> pdb=" O ILE e 102 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'f' and resid 108 through 109 removed outlier: 9.314A pdb=" N ILE f 53 " --> pdb=" O GLY f 147 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N VAL f 55 " --> pdb=" O PRO f 149 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N THR f 151 " --> pdb=" O VAL f 55 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N GLY f 57 " --> pdb=" O THR f 151 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N ILE f 153 " --> pdb=" O GLY f 57 " (cutoff:3.500A) removed outlier: 6.847A pdb=" N GLY f 59 " --> pdb=" O ILE f 153 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N THR f 79 " --> pdb=" O LEU f 56 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N SER f 58 " --> pdb=" O THR f 77 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N THR f 77 " --> pdb=" O SER f 58 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N THR f 60 " --> pdb=" O ASN f 75 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N ASN f 75 " --> pdb=" O THR f 60 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE f 93 " --> pdb=" O PHE f 100 " (cutoff:3.500A) removed outlier: 6.047A pdb=" N ILE f 102 " --> pdb=" O THR f 91 " (cutoff:3.500A) removed outlier: 9.730A pdb=" N THR f 91 " --> pdb=" O ILE f 102 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'g' and resid 108 through 109 removed outlier: 6.828A pdb=" N TYR g 141 " --> pdb=" O THR g 91 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N ILE g 93 " --> pdb=" O THR g 139 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N THR g 139 " --> pdb=" O ILE g 93 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ILE g 95 " --> pdb=" O THR g 137 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR g 137 " --> pdb=" O ILE g 95 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N ALA g 148 " --> pdb=" O ILE g 53 " (cutoff:3.500A) removed outlier: 7.007A pdb=" N VAL g 55 " --> pdb=" O ALA g 148 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ALA g 150 " --> pdb=" O VAL g 55 " (cutoff:3.500A) removed outlier: 9.429A pdb=" N GLY g 57 " --> pdb=" O ALA g 150 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N LEU g 152 " --> pdb=" O GLY g 57 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N GLY g 59 " --> pdb=" O LEU g 152 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N TYR g 154 " --> pdb=" O GLY g 59 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ILE g 61 " --> pdb=" O TYR g 154 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLY g 156 " --> pdb=" O ILE g 61 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THR g 79 " --> pdb=" O LEU g 56 " (cutoff:3.500A) removed outlier: 7.332A pdb=" N SER g 58 " --> pdb=" O THR g 77 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N THR g 77 " --> pdb=" O SER g 58 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR g 60 " --> pdb=" O ASN g 75 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N ASN g 75 " --> pdb=" O THR g 60 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE g 93 " --> pdb=" O PHE g 100 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE g 102 " --> pdb=" O THR g 91 " (cutoff:3.500A) removed outlier: 7.991A pdb=" N THR g 91 " --> pdb=" O ILE g 102 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'h' and resid 108 through 109 removed outlier: 7.057A pdb=" N TYR h 141 " --> pdb=" O THR h 91 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N ILE h 93 " --> pdb=" O THR h 139 " (cutoff:3.500A) removed outlier: 6.660A pdb=" N THR h 139 " --> pdb=" O ILE h 93 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ILE h 95 " --> pdb=" O THR h 137 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N THR h 137 " --> pdb=" O ILE h 95 " (cutoff:3.500A) removed outlier: 8.272A pdb=" N ILE h 53 " --> pdb=" O GLY h 147 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N VAL h 55 " --> pdb=" O PRO h 149 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N THR h 151 " --> pdb=" O VAL h 55 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N GLY h 57 " --> pdb=" O THR h 151 " (cutoff:3.500A) removed outlier: 8.375A pdb=" N ILE h 153 " --> pdb=" O GLY h 57 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N GLY h 59 " --> pdb=" O ILE h 153 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N THR h 79 " --> pdb=" O LEU h 56 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N SER h 58 " --> pdb=" O THR h 77 " (cutoff:3.500A) removed outlier: 7.681A pdb=" N THR h 77 " --> pdb=" O SER h 58 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N THR h 60 " --> pdb=" O ASN h 75 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N ASN h 75 " --> pdb=" O THR h 60 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N GLU h 120 " --> pdb=" O ASN h 103 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE h 93 " --> pdb=" O PHE h 100 " (cutoff:3.500A) removed outlier: 5.357A pdb=" N ILE h 102 " --> pdb=" O THR h 91 " (cutoff:3.500A) removed outlier: 8.586A pdb=" N THR h 91 " --> pdb=" O ILE h 102 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'i' and resid 108 through 109 removed outlier: 9.322A pdb=" N ILE i 53 " --> pdb=" O GLY i 147 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N VAL i 55 " --> pdb=" O PRO i 149 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N THR i 151 " --> pdb=" O VAL i 55 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N GLY i 57 " --> pdb=" O THR i 151 " (cutoff:3.500A) removed outlier: 8.289A pdb=" N ILE i 153 " --> pdb=" O GLY i 57 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY i 59 " --> pdb=" O ILE i 153 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N THR i 79 " --> pdb=" O LEU i 56 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N SER i 58 " --> pdb=" O THR i 77 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N THR i 77 " --> pdb=" O SER i 58 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N THR i 60 " --> pdb=" O ASN i 75 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ASN i 75 " --> pdb=" O THR i 60 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ILE i 93 " --> pdb=" O PHE i 100 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N ILE i 102 " --> pdb=" O THR i 91 " (cutoff:3.500A) removed outlier: 9.692A pdb=" N THR i 91 " --> pdb=" O ILE i 102 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'j' and resid 108 through 109 removed outlier: 6.821A pdb=" N TYR j 141 " --> pdb=" O THR j 91 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N ILE j 93 " --> pdb=" O THR j 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR j 139 " --> pdb=" O ILE j 93 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ILE j 95 " --> pdb=" O THR j 137 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N THR j 137 " --> pdb=" O ILE j 95 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALA j 148 " --> pdb=" O ILE j 53 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N VAL j 55 " --> pdb=" O ALA j 148 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ALA j 150 " --> pdb=" O VAL j 55 " (cutoff:3.500A) removed outlier: 9.410A pdb=" N GLY j 57 " --> pdb=" O ALA j 150 " (cutoff:3.500A) removed outlier: 6.779A pdb=" N LEU j 152 " --> pdb=" O GLY j 57 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N GLY j 59 " --> pdb=" O LEU j 152 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N TYR j 154 " --> pdb=" O GLY j 59 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N ILE j 61 " --> pdb=" O TYR j 154 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLY j 156 " --> pdb=" O ILE j 61 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N THR j 79 " --> pdb=" O LEU j 56 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N SER j 58 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N THR j 77 " --> pdb=" O SER j 58 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR j 60 " --> pdb=" O ASN j 75 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N ASN j 75 " --> pdb=" O THR j 60 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ILE j 93 " --> pdb=" O PHE j 100 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ILE j 102 " --> pdb=" O THR j 91 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N THR j 91 " --> pdb=" O ILE j 102 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'k' and resid 108 through 109 removed outlier: 7.042A pdb=" N TYR k 141 " --> pdb=" O THR k 91 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ILE k 93 " --> pdb=" O THR k 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR k 139 " --> pdb=" O ILE k 93 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N ILE k 95 " --> pdb=" O THR k 137 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N THR k 137 " --> pdb=" O ILE k 95 " (cutoff:3.500A) removed outlier: 8.312A pdb=" N ILE k 53 " --> pdb=" O GLY k 147 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N VAL k 55 " --> pdb=" O PRO k 149 " (cutoff:3.500A) removed outlier: 7.830A pdb=" N THR k 151 " --> pdb=" O VAL k 55 " (cutoff:3.500A) removed outlier: 7.311A pdb=" N GLY k 57 " --> pdb=" O THR k 151 " (cutoff:3.500A) removed outlier: 8.369A pdb=" N ILE k 153 " --> pdb=" O GLY k 57 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N GLY k 59 " --> pdb=" O ILE k 153 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N THR k 79 " --> pdb=" O LEU k 56 " (cutoff:3.500A) removed outlier: 7.393A pdb=" N SER k 58 " --> pdb=" O THR k 77 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N THR k 77 " --> pdb=" O SER k 58 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N THR k 60 " --> pdb=" O ASN k 75 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N ASN k 75 " --> pdb=" O THR k 60 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILE k 93 " --> pdb=" O PHE k 100 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N ILE k 102 " --> pdb=" O THR k 91 " (cutoff:3.500A) removed outlier: 8.849A pdb=" N THR k 91 " --> pdb=" O ILE k 102 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'l' and resid 108 through 109 removed outlier: 9.280A pdb=" N ILE l 53 " --> pdb=" O GLY l 147 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N VAL l 55 " --> pdb=" O PRO l 149 " (cutoff:3.500A) removed outlier: 7.162A pdb=" N THR l 151 " --> pdb=" O VAL l 55 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N GLY l 57 " --> pdb=" O THR l 151 " (cutoff:3.500A) removed outlier: 8.275A pdb=" N ILE l 153 " --> pdb=" O GLY l 57 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N GLY l 59 " --> pdb=" O ILE l 153 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N THR l 79 " --> pdb=" O LEU l 56 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N SER l 58 " --> pdb=" O THR l 77 " (cutoff:3.500A) removed outlier: 7.870A pdb=" N THR l 77 " --> pdb=" O SER l 58 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N THR l 60 " --> pdb=" O ASN l 75 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N ASN l 75 " --> pdb=" O THR l 60 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N ILE l 93 " --> pdb=" O PHE l 100 " (cutoff:3.500A) removed outlier: 6.048A pdb=" N ILE l 102 " --> pdb=" O THR l 91 " (cutoff:3.500A) removed outlier: 9.687A pdb=" N THR l 91 " --> pdb=" O ILE l 102 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'm' and resid 108 through 109 removed outlier: 6.834A pdb=" N TYR m 141 " --> pdb=" O THR m 91 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE m 93 " --> pdb=" O THR m 139 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N THR m 139 " --> pdb=" O ILE m 93 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ILE m 95 " --> pdb=" O THR m 137 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THR m 137 " --> pdb=" O ILE m 95 " (cutoff:3.500A) removed outlier: 5.808A pdb=" N ALA m 148 " --> pdb=" O ILE m 53 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL m 55 " --> pdb=" O ALA m 148 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ALA m 150 " --> pdb=" O VAL m 55 " (cutoff:3.500A) removed outlier: 9.433A pdb=" N GLY m 57 " --> pdb=" O ALA m 150 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEU m 152 " --> pdb=" O GLY m 57 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N GLY m 59 " --> pdb=" O LEU m 152 " (cutoff:3.500A) removed outlier: 5.709A pdb=" N TYR m 154 " --> pdb=" O GLY m 59 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N ILE m 61 " --> pdb=" O TYR m 154 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N GLY m 156 " --> pdb=" O ILE m 61 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N THR m 79 " --> pdb=" O LEU m 56 " (cutoff:3.500A) removed outlier: 7.322A pdb=" N SER m 58 " --> pdb=" O THR m 77 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N THR m 77 " --> pdb=" O SER m 58 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N THR m 60 " --> pdb=" O ASN m 75 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N ASN m 75 " --> pdb=" O THR m 60 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE m 93 " --> pdb=" O PHE m 100 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N ILE m 102 " --> pdb=" O THR m 91 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N THR m 91 " --> pdb=" O ILE m 102 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'n' and resid 108 through 109 removed outlier: 7.041A pdb=" N TYR n 141 " --> pdb=" O THR n 91 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILE n 93 " --> pdb=" O THR n 139 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N THR n 139 " --> pdb=" O ILE n 93 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N ILE n 95 " --> pdb=" O THR n 137 " (cutoff:3.500A) removed outlier: 7.089A pdb=" N THR n 137 " --> pdb=" O ILE n 95 " (cutoff:3.500A) removed outlier: 8.363A pdb=" N ILE n 53 " --> pdb=" O GLY n 147 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N VAL n 55 " --> pdb=" O PRO n 149 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N THR n 151 " --> pdb=" O VAL n 55 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N GLY n 57 " --> pdb=" O THR n 151 " (cutoff:3.500A) removed outlier: 8.311A pdb=" N ILE n 153 " --> pdb=" O GLY n 57 " (cutoff:3.500A) removed outlier: 6.474A pdb=" N GLY n 59 " --> pdb=" O ILE n 153 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N THR n 79 " --> pdb=" O LEU n 56 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N SER n 58 " --> pdb=" O THR n 77 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N THR n 77 " --> pdb=" O SER n 58 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N THR n 60 " --> pdb=" O ASN n 75 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ASN n 75 " --> pdb=" O THR n 60 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N GLU n 120 " --> pdb=" O ASN n 103 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ILE n 93 " --> pdb=" O PHE n 100 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ILE n 102 " --> pdb=" O THR n 91 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N THR n 91 " --> pdb=" O ILE n 102 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'o' and resid 108 through 109 removed outlier: 9.325A pdb=" N ILE o 53 " --> pdb=" O GLY o 147 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N VAL o 55 " --> pdb=" O PRO o 149 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR o 151 " --> pdb=" O VAL o 55 " (cutoff:3.500A) removed outlier: 7.389A pdb=" N GLY o 57 " --> pdb=" O THR o 151 " (cutoff:3.500A) removed outlier: 8.280A pdb=" N ILE o 153 " --> pdb=" O GLY o 57 " (cutoff:3.500A) removed outlier: 6.825A pdb=" N GLY o 59 " --> pdb=" O ILE o 153 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N THR o 79 " --> pdb=" O LEU o 56 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N SER o 58 " --> pdb=" O THR o 77 " (cutoff:3.500A) removed outlier: 7.834A pdb=" N THR o 77 " --> pdb=" O SER o 58 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N THR o 60 " --> pdb=" O ASN o 75 " (cutoff:3.500A) removed outlier: 6.184A pdb=" N ASN o 75 " --> pdb=" O THR o 60 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N ILE o 93 " --> pdb=" O PHE o 100 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N ILE o 102 " --> pdb=" O THR o 91 " (cutoff:3.500A) removed outlier: 9.697A pdb=" N THR o 91 " --> pdb=" O ILE o 102 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'p' and resid 108 through 109 removed outlier: 6.826A pdb=" N TYR p 141 " --> pdb=" O THR p 91 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N ILE p 93 " --> pdb=" O THR p 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR p 139 " --> pdb=" O ILE p 93 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ILE p 95 " --> pdb=" O THR p 137 " (cutoff:3.500A) removed outlier: 7.261A pdb=" N THR p 137 " --> pdb=" O ILE p 95 " (cutoff:3.500A) removed outlier: 5.828A pdb=" N ALA p 148 " --> pdb=" O ILE p 53 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N VAL p 55 " --> pdb=" O ALA p 148 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ALA p 150 " --> pdb=" O VAL p 55 " (cutoff:3.500A) removed outlier: 9.436A pdb=" N GLY p 57 " --> pdb=" O ALA p 150 " (cutoff:3.500A) removed outlier: 6.787A pdb=" N LEU p 152 " --> pdb=" O GLY p 57 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N GLY p 59 " --> pdb=" O LEU p 152 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N TYR p 154 " --> pdb=" O GLY p 59 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ILE p 61 " --> pdb=" O TYR p 154 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLY p 156 " --> pdb=" O ILE p 61 " (cutoff:3.500A) removed outlier: 7.300A pdb=" N LEU p 56 " --> pdb=" O LYS p 81 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N LYS p 81 " --> pdb=" O LEU p 56 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N SER p 58 " --> pdb=" O THR p 79 " (cutoff:3.500A) removed outlier: 5.544A pdb=" N THR p 79 " --> pdb=" O SER p 58 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N GLU p 120 " --> pdb=" O ASN p 103 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE p 93 " --> pdb=" O PHE p 100 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILE p 102 " --> pdb=" O THR p 91 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N THR p 91 " --> pdb=" O ILE p 102 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'q' and resid 108 through 109 removed outlier: 6.996A pdb=" N TYR q 141 " --> pdb=" O THR q 91 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N ILE q 93 " --> pdb=" O THR q 139 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N THR q 139 " --> pdb=" O ILE q 93 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ILE q 95 " --> pdb=" O THR q 137 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N THR q 137 " --> pdb=" O ILE q 95 " (cutoff:3.500A) removed outlier: 8.344A pdb=" N ILE q 53 " --> pdb=" O GLY q 147 " (cutoff:3.500A) removed outlier: 5.578A pdb=" N VAL q 55 " --> pdb=" O PRO q 149 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N THR q 151 " --> pdb=" O VAL q 55 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N GLY q 57 " --> pdb=" O THR q 151 " (cutoff:3.500A) removed outlier: 8.368A pdb=" N ILE q 153 " --> pdb=" O GLY q 57 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N GLY q 59 " --> pdb=" O ILE q 153 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N THR q 79 " --> pdb=" O LEU q 56 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N SER q 58 " --> pdb=" O THR q 77 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N THR q 77 " --> pdb=" O SER q 58 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N THR q 60 " --> pdb=" O ASN q 75 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N ASN q 75 " --> pdb=" O THR q 60 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N GLU q 120 " --> pdb=" O ASN q 103 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N ILE q 93 " --> pdb=" O PHE q 100 " (cutoff:3.500A) removed outlier: 5.362A pdb=" N ILE q 102 " --> pdb=" O THR q 91 " (cutoff:3.500A) removed outlier: 8.608A pdb=" N THR q 91 " --> pdb=" O ILE q 102 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'r' and resid 108 through 109 removed outlier: 9.327A pdb=" N ILE r 53 " --> pdb=" O GLY r 147 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N VAL r 55 " --> pdb=" O PRO r 149 " (cutoff:3.500A) removed outlier: 7.182A pdb=" N THR r 151 " --> pdb=" O VAL r 55 " (cutoff:3.500A) removed outlier: 7.398A pdb=" N GLY r 57 " --> pdb=" O THR r 151 " (cutoff:3.500A) removed outlier: 8.282A pdb=" N ILE r 153 " --> pdb=" O GLY r 57 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N GLY r 59 " --> pdb=" O ILE r 153 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N THR r 79 " --> pdb=" O LEU r 56 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N SER r 58 " --> pdb=" O THR r 77 " (cutoff:3.500A) removed outlier: 7.858A pdb=" N THR r 77 " --> pdb=" O SER r 58 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N THR r 60 " --> pdb=" O ASN r 75 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ASN r 75 " --> pdb=" O THR r 60 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE r 93 " --> pdb=" O PHE r 100 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N ILE r 102 " --> pdb=" O THR r 91 " (cutoff:3.500A) removed outlier: 9.699A pdb=" N THR r 91 " --> pdb=" O ILE r 102 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 's' and resid 108 through 109 removed outlier: 6.839A pdb=" N TYR s 141 " --> pdb=" O THR s 91 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ILE s 93 " --> pdb=" O THR s 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR s 139 " --> pdb=" O ILE s 93 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ILE s 95 " --> pdb=" O THR s 137 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N THR s 137 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ALA s 148 " --> pdb=" O ILE s 53 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N VAL s 55 " --> pdb=" O ALA s 148 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N ALA s 150 " --> pdb=" O VAL s 55 " (cutoff:3.500A) removed outlier: 9.414A pdb=" N GLY s 57 " --> pdb=" O ALA s 150 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N LEU s 152 " --> pdb=" O GLY s 57 " (cutoff:3.500A) removed outlier: 6.412A pdb=" N GLY s 59 " --> pdb=" O LEU s 152 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N TYR s 154 " --> pdb=" O GLY s 59 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N ILE s 61 " --> pdb=" O TYR s 154 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLY s 156 " --> pdb=" O ILE s 61 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N THR s 79 " --> pdb=" O LEU s 56 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N SER s 58 " --> pdb=" O THR s 77 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N THR s 77 " --> pdb=" O SER s 58 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N THR s 60 " --> pdb=" O ASN s 75 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ASN s 75 " --> pdb=" O THR s 60 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE s 93 " --> pdb=" O PHE s 100 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N ILE s 102 " --> pdb=" O THR s 91 " (cutoff:3.500A) removed outlier: 7.961A pdb=" N THR s 91 " --> pdb=" O ILE s 102 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 't' and resid 108 through 109 removed outlier: 7.047A pdb=" N TYR t 141 " --> pdb=" O THR t 91 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE t 93 " --> pdb=" O THR t 139 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR t 139 " --> pdb=" O ILE t 93 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILE t 95 " --> pdb=" O THR t 137 " (cutoff:3.500A) removed outlier: 7.085A pdb=" N THR t 137 " --> pdb=" O ILE t 95 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N ILE t 53 " --> pdb=" O GLY t 147 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N VAL t 55 " --> pdb=" O PRO t 149 " (cutoff:3.500A) removed outlier: 7.851A pdb=" N THR t 151 " --> pdb=" O VAL t 55 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N GLY t 57 " --> pdb=" O THR t 151 " (cutoff:3.500A) removed outlier: 8.376A pdb=" N ILE t 153 " --> pdb=" O GLY t 57 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N GLY t 59 " --> pdb=" O ILE t 153 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N THR t 79 " --> pdb=" O LEU t 56 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N SER t 58 " --> pdb=" O THR t 77 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N THR t 77 " --> pdb=" O SER t 58 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N THR t 60 " --> pdb=" O ASN t 75 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N ASN t 75 " --> pdb=" O THR t 60 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N GLU t 120 " --> pdb=" O ASN t 103 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ILE t 93 " --> pdb=" O PHE t 100 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N ILE t 102 " --> pdb=" O THR t 91 " (cutoff:3.500A) removed outlier: 8.568A pdb=" N THR t 91 " --> pdb=" O ILE t 102 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'u' and resid 108 through 109 removed outlier: 9.313A pdb=" N ILE u 53 " --> pdb=" O GLY u 147 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N VAL u 55 " --> pdb=" O PRO u 149 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N THR u 151 " --> pdb=" O VAL u 55 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N GLY u 57 " --> pdb=" O THR u 151 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N ILE u 153 " --> pdb=" O GLY u 57 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N GLY u 59 " --> pdb=" O ILE u 153 " (cutoff:3.500A) removed outlier: 4.086A pdb=" N THR u 79 " --> pdb=" O LEU u 56 " (cutoff:3.500A) removed outlier: 7.288A pdb=" N SER u 58 " --> pdb=" O THR u 77 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N THR u 77 " --> pdb=" O SER u 58 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N THR u 60 " --> pdb=" O ASN u 75 " (cutoff:3.500A) removed outlier: 6.139A pdb=" N ASN u 75 " --> pdb=" O THR u 60 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE u 93 " --> pdb=" O PHE u 100 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N ILE u 102 " --> pdb=" O THR u 91 " (cutoff:3.500A) removed outlier: 9.677A pdb=" N THR u 91 " --> pdb=" O ILE u 102 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'v' and resid 108 through 109 removed outlier: 6.827A pdb=" N TYR v 141 " --> pdb=" O THR v 91 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ILE v 93 " --> pdb=" O THR v 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THR v 139 " --> pdb=" O ILE v 93 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N ILE v 95 " --> pdb=" O THR v 137 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR v 137 " --> pdb=" O ILE v 95 " (cutoff:3.500A) removed outlier: 5.823A pdb=" N ALA v 148 " --> pdb=" O ILE v 53 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N VAL v 55 " --> pdb=" O ALA v 148 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ALA v 150 " --> pdb=" O VAL v 55 " (cutoff:3.500A) removed outlier: 9.412A pdb=" N GLY v 57 " --> pdb=" O ALA v 150 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N LEU v 152 " --> pdb=" O GLY v 57 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N GLY v 59 " --> pdb=" O LEU v 152 " (cutoff:3.500A) removed outlier: 5.689A pdb=" N TYR v 154 " --> pdb=" O GLY v 59 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N ILE v 61 " --> pdb=" O TYR v 154 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N GLY v 156 " --> pdb=" O ILE v 61 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N THR v 79 " --> pdb=" O LEU v 56 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N SER v 58 " --> pdb=" O THR v 77 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N THR v 77 " --> pdb=" O SER v 58 " (cutoff:3.500A) removed outlier: 6.275A pdb=" N THR v 60 " --> pdb=" O ASN v 75 " (cutoff:3.500A) removed outlier: 6.242A pdb=" N ASN v 75 " --> pdb=" O THR v 60 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE v 93 " --> pdb=" O PHE v 100 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ILE v 102 " --> pdb=" O THR v 91 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N THR v 91 " --> pdb=" O ILE v 102 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'w' and resid 108 through 109 removed outlier: 7.054A pdb=" N TYR w 141 " --> pdb=" O THR w 91 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N ILE w 93 " --> pdb=" O THR w 139 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N THR w 139 " --> pdb=" O ILE w 93 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N ILE w 95 " --> pdb=" O THR w 137 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N THR w 137 " --> pdb=" O ILE w 95 " (cutoff:3.500A) removed outlier: 8.320A pdb=" N ILE w 53 " --> pdb=" O GLY w 147 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N VAL w 55 " --> pdb=" O PRO w 149 " (cutoff:3.500A) removed outlier: 7.832A pdb=" N THR w 151 " --> pdb=" O VAL w 55 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N GLY w 57 " --> pdb=" O THR w 151 " (cutoff:3.500A) removed outlier: 8.338A pdb=" N ILE w 153 " --> pdb=" O GLY w 57 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N GLY w 59 " --> pdb=" O ILE w 153 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N THR w 79 " --> pdb=" O LEU w 56 " (cutoff:3.500A) removed outlier: 7.365A pdb=" N SER w 58 " --> pdb=" O THR w 77 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N THR w 77 " --> pdb=" O SER w 58 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N THR w 60 " --> pdb=" O ASN w 75 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N ASN w 75 " --> pdb=" O THR w 60 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE w 93 " --> pdb=" O PHE w 100 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ILE w 102 " --> pdb=" O THR w 91 " (cutoff:3.500A) removed outlier: 8.853A pdb=" N THR w 91 " --> pdb=" O ILE w 102 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'x' and resid 108 through 109 removed outlier: 9.325A pdb=" N ILE x 53 " --> pdb=" O GLY x 147 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N VAL x 55 " --> pdb=" O PRO x 149 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N THR x 151 " --> pdb=" O VAL x 55 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N GLY x 57 " --> pdb=" O THR x 151 " (cutoff:3.500A) removed outlier: 8.274A pdb=" N ILE x 153 " --> pdb=" O GLY x 57 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N GLY x 59 " --> pdb=" O ILE x 153 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N THR x 79 " --> pdb=" O LEU x 56 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N SER x 58 " --> pdb=" O THR x 77 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N THR x 77 " --> pdb=" O SER x 58 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N THR x 60 " --> pdb=" O ASN x 75 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ASN x 75 " --> pdb=" O THR x 60 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ILE x 93 " --> pdb=" O PHE x 100 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ILE x 102 " --> pdb=" O THR x 91 " (cutoff:3.500A) removed outlier: 9.699A pdb=" N THR x 91 " --> pdb=" O ILE x 102 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'y' and resid 108 through 109 removed outlier: 6.834A pdb=" N TYR y 141 " --> pdb=" O THR y 91 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N ILE y 93 " --> pdb=" O THR y 139 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N THR y 139 " --> pdb=" O ILE y 93 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILE y 95 " --> pdb=" O THR y 137 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N THR y 137 " --> pdb=" O ILE y 95 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N ALA y 148 " --> pdb=" O ILE y 53 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N VAL y 55 " --> pdb=" O ALA y 148 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N ALA y 150 " --> pdb=" O VAL y 55 " (cutoff:3.500A) removed outlier: 9.436A pdb=" N GLY y 57 " --> pdb=" O ALA y 150 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N LEU y 152 " --> pdb=" O GLY y 57 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N GLY y 59 " --> pdb=" O LEU y 152 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N TYR y 154 " --> pdb=" O GLY y 59 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N ILE y 61 " --> pdb=" O TYR y 154 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLY y 156 " --> pdb=" O ILE y 61 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N THR y 79 " --> pdb=" O LEU y 56 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N SER y 58 " --> pdb=" O THR y 77 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N THR y 77 " --> pdb=" O SER y 58 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N THR y 60 " --> pdb=" O ASN y 75 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N ASN y 75 " --> pdb=" O THR y 60 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE y 93 " --> pdb=" O PHE y 100 " (cutoff:3.500A) removed outlier: 5.110A pdb=" N ILE y 102 " --> pdb=" O THR y 91 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N THR y 91 " --> pdb=" O ILE y 102 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'z' and resid 108 through 109 removed outlier: 6.995A pdb=" N TYR z 141 " --> pdb=" O THR z 91 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ILE z 93 " --> pdb=" O THR z 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR z 139 " --> pdb=" O ILE z 93 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ILE z 95 " --> pdb=" O THR z 137 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N THR z 137 " --> pdb=" O ILE z 95 " (cutoff:3.500A) removed outlier: 8.261A pdb=" N ILE z 53 " --> pdb=" O GLY z 147 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N VAL z 55 " --> pdb=" O PRO z 149 " (cutoff:3.500A) removed outlier: 7.875A pdb=" N THR z 151 " --> pdb=" O VAL z 55 " (cutoff:3.500A) removed outlier: 7.293A pdb=" N GLY z 57 " --> pdb=" O THR z 151 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N ILE z 153 " --> pdb=" O GLY z 57 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N GLY z 59 " --> pdb=" O ILE z 153 " (cutoff:3.500A) removed outlier: 4.198A pdb=" N THR z 79 " --> pdb=" O LEU z 56 " (cutoff:3.500A) removed outlier: 7.380A pdb=" N SER z 58 " --> pdb=" O THR z 77 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N THR z 77 " --> pdb=" O SER z 58 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N THR z 60 " --> pdb=" O ASN z 75 " (cutoff:3.500A) removed outlier: 6.239A pdb=" N ASN z 75 " --> pdb=" O THR z 60 " (cutoff:3.500A) removed outlier: 4.511A pdb=" N GLU z 120 " --> pdb=" O ASN z 103 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ILE z 93 " --> pdb=" O PHE z 100 " (cutoff:3.500A) removed outlier: 5.315A pdb=" N ILE z 102 " --> pdb=" O THR z 91 " (cutoff:3.500A) removed outlier: 8.620A pdb=" N THR z 91 " --> pdb=" O ILE z 102 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain '1' and resid 108 through 109 removed outlier: 9.323A pdb=" N ILE 1 53 " --> pdb=" O GLY 1 147 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N VAL 1 55 " --> pdb=" O PRO 1 149 " (cutoff:3.500A) removed outlier: 7.163A pdb=" N THR 1 151 " --> pdb=" O VAL 1 55 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY 1 57 " --> pdb=" O THR 1 151 " (cutoff:3.500A) removed outlier: 8.270A pdb=" N ILE 1 153 " --> pdb=" O GLY 1 57 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N GLY 1 59 " --> pdb=" O ILE 1 153 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N THR 1 79 " --> pdb=" O LEU 1 56 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N SER 1 58 " --> pdb=" O THR 1 77 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N THR 1 77 " --> pdb=" O SER 1 58 " (cutoff:3.500A) removed outlier: 6.093A pdb=" N THR 1 60 " --> pdb=" O ASN 1 75 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N ASN 1 75 " --> pdb=" O THR 1 60 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ILE 1 93 " --> pdb=" O PHE 1 100 " (cutoff:3.500A) removed outlier: 6.064A pdb=" N ILE 1 102 " --> pdb=" O THR 1 91 " (cutoff:3.500A) removed outlier: 9.688A pdb=" N THR 1 91 " --> pdb=" O ILE 1 102 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain '2' and resid 108 through 109 removed outlier: 6.810A pdb=" N TYR 2 141 " --> pdb=" O THR 2 91 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N ILE 2 93 " --> pdb=" O THR 2 139 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N THR 2 139 " --> pdb=" O ILE 2 93 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ILE 2 95 " --> pdb=" O THR 2 137 " (cutoff:3.500A) removed outlier: 7.229A pdb=" N THR 2 137 " --> pdb=" O ILE 2 95 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N ALA 2 148 " --> pdb=" O ILE 2 53 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N VAL 2 55 " --> pdb=" O ALA 2 148 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N ALA 2 150 " --> pdb=" O VAL 2 55 " (cutoff:3.500A) removed outlier: 9.446A pdb=" N GLY 2 57 " --> pdb=" O ALA 2 150 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N LEU 2 152 " --> pdb=" O GLY 2 57 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N GLY 2 59 " --> pdb=" O LEU 2 152 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N TYR 2 154 " --> pdb=" O GLY 2 59 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N ILE 2 61 " --> pdb=" O TYR 2 154 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLY 2 156 " --> pdb=" O ILE 2 61 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N THR 2 79 " --> pdb=" O LEU 2 56 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N SER 2 58 " --> pdb=" O THR 2 77 " (cutoff:3.500A) removed outlier: 7.700A pdb=" N THR 2 77 " --> pdb=" O SER 2 58 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N THR 2 60 " --> pdb=" O ASN 2 75 " (cutoff:3.500A) removed outlier: 6.256A pdb=" N ASN 2 75 " --> pdb=" O THR 2 60 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ILE 2 93 " --> pdb=" O PHE 2 100 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N ILE 2 102 " --> pdb=" O THR 2 91 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N THR 2 91 " --> pdb=" O ILE 2 102 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain '3' and resid 108 through 109 removed outlier: 6.992A pdb=" N TYR 3 141 " --> pdb=" O THR 3 91 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE 3 93 " --> pdb=" O THR 3 139 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N THR 3 139 " --> pdb=" O ILE 3 93 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ILE 3 95 " --> pdb=" O THR 3 137 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N THR 3 137 " --> pdb=" O ILE 3 95 " (cutoff:3.500A) removed outlier: 8.227A pdb=" N ILE 3 53 " --> pdb=" O GLY 3 147 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N VAL 3 55 " --> pdb=" O PRO 3 149 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N THR 3 151 " --> pdb=" O VAL 3 55 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N GLY 3 57 " --> pdb=" O THR 3 151 " (cutoff:3.500A) removed outlier: 8.371A pdb=" N ILE 3 153 " --> pdb=" O GLY 3 57 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N GLY 3 59 " --> pdb=" O ILE 3 153 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N THR 3 79 " --> pdb=" O LEU 3 56 " (cutoff:3.500A) removed outlier: 7.378A pdb=" N SER 3 58 " --> pdb=" O THR 3 77 " (cutoff:3.500A) removed outlier: 7.660A pdb=" N THR 3 77 " --> pdb=" O SER 3 58 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N THR 3 60 " --> pdb=" O ASN 3 75 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ASN 3 75 " --> pdb=" O THR 3 60 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ILE 3 93 " --> pdb=" O PHE 3 100 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N ILE 3 102 " --> pdb=" O THR 3 91 " (cutoff:3.500A) removed outlier: 8.833A pdb=" N THR 3 91 " --> pdb=" O ILE 3 102 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain '4' and resid 108 through 109 removed outlier: 9.320A pdb=" N ILE 4 53 " --> pdb=" O GLY 4 147 " (cutoff:3.500A) removed outlier: 6.003A pdb=" N VAL 4 55 " --> pdb=" O PRO 4 149 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N THR 4 151 " --> pdb=" O VAL 4 55 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N GLY 4 57 " --> pdb=" O THR 4 151 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N ILE 4 153 " --> pdb=" O GLY 4 57 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N GLY 4 59 " --> pdb=" O ILE 4 153 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N THR 4 79 " --> pdb=" O LEU 4 56 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N SER 4 58 " --> pdb=" O THR 4 77 " (cutoff:3.500A) removed outlier: 7.867A pdb=" N THR 4 77 " --> pdb=" O SER 4 58 " (cutoff:3.500A) removed outlier: 6.011A pdb=" N THR 4 60 " --> pdb=" O ASN 4 75 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N ASN 4 75 " --> pdb=" O THR 4 60 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N ILE 4 93 " --> pdb=" O PHE 4 100 " (cutoff:3.500A) removed outlier: 6.066A pdb=" N ILE 4 102 " --> pdb=" O THR 4 91 " (cutoff:3.500A) removed outlier: 9.703A pdb=" N THR 4 91 " --> pdb=" O ILE 4 102 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain '5' and resid 108 through 109 removed outlier: 6.814A pdb=" N TYR 5 141 " --> pdb=" O THR 5 91 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ILE 5 93 " --> pdb=" O THR 5 139 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N THR 5 139 " --> pdb=" O ILE 5 93 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ILE 5 95 " --> pdb=" O THR 5 137 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N THR 5 137 " --> pdb=" O ILE 5 95 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ALA 5 148 " --> pdb=" O ILE 5 53 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N VAL 5 55 " --> pdb=" O ALA 5 148 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ALA 5 150 " --> pdb=" O VAL 5 55 " (cutoff:3.500A) removed outlier: 9.429A pdb=" N GLY 5 57 " --> pdb=" O ALA 5 150 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N LEU 5 152 " --> pdb=" O GLY 5 57 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLY 5 59 " --> pdb=" O LEU 5 152 " (cutoff:3.500A) removed outlier: 5.710A pdb=" N TYR 5 154 " --> pdb=" O GLY 5 59 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ILE 5 61 " --> pdb=" O TYR 5 154 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N GLY 5 156 " --> pdb=" O ILE 5 61 " (cutoff:3.500A) removed outlier: 4.133A pdb=" N THR 5 79 " --> pdb=" O LEU 5 56 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N SER 5 58 " --> pdb=" O THR 5 77 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N THR 5 77 " --> pdb=" O SER 5 58 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N THR 5 60 " --> pdb=" O ASN 5 75 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N ASN 5 75 " --> pdb=" O THR 5 60 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N ILE 5 93 " --> pdb=" O PHE 5 100 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ILE 5 102 " --> pdb=" O THR 5 91 " (cutoff:3.500A) removed outlier: 7.993A pdb=" N THR 5 91 " --> pdb=" O ILE 5 102 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain '6' and resid 108 through 109 removed outlier: 7.047A pdb=" N TYR 6 141 " --> pdb=" O THR 6 91 " (cutoff:3.500A) removed outlier: 4.548A pdb=" N ILE 6 93 " --> pdb=" O THR 6 139 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N THR 6 139 " --> pdb=" O ILE 6 93 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N ILE 6 95 " --> pdb=" O THR 6 137 " (cutoff:3.500A) removed outlier: 7.099A pdb=" N THR 6 137 " --> pdb=" O ILE 6 95 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N ILE 6 53 " --> pdb=" O GLY 6 147 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N VAL 6 55 " --> pdb=" O PRO 6 149 " (cutoff:3.500A) removed outlier: 7.847A pdb=" N THR 6 151 " --> pdb=" O VAL 6 55 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N GLY 6 57 " --> pdb=" O THR 6 151 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N ILE 6 153 " --> pdb=" O GLY 6 57 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N GLY 6 59 " --> pdb=" O ILE 6 153 " (cutoff:3.500A) removed outlier: 4.199A pdb=" N THR 6 79 " --> pdb=" O LEU 6 56 " (cutoff:3.500A) removed outlier: 7.396A pdb=" N SER 6 58 " --> pdb=" O THR 6 77 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N THR 6 77 " --> pdb=" O SER 6 58 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N THR 6 60 " --> pdb=" O ASN 6 75 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ASN 6 75 " --> pdb=" O THR 6 60 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N ILE 6 93 " --> pdb=" O PHE 6 100 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N ILE 6 102 " --> pdb=" O THR 6 91 " (cutoff:3.500A) removed outlier: 8.813A pdb=" N THR 6 91 " --> pdb=" O ILE 6 102 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain '7' and resid 108 through 109 removed outlier: 9.347A pdb=" N ILE 7 53 " --> pdb=" O GLY 7 147 " (cutoff:3.500A) removed outlier: 6.019A pdb=" N VAL 7 55 " --> pdb=" O PRO 7 149 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N THR 7 151 " --> pdb=" O VAL 7 55 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N GLY 7 57 " --> pdb=" O THR 7 151 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N ILE 7 153 " --> pdb=" O GLY 7 57 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N GLY 7 59 " --> pdb=" O ILE 7 153 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N THR 7 79 " --> pdb=" O LEU 7 56 " (cutoff:3.500A) removed outlier: 7.290A pdb=" N SER 7 58 " --> pdb=" O THR 7 77 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N THR 7 77 " --> pdb=" O SER 7 58 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N THR 7 60 " --> pdb=" O ASN 7 75 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ASN 7 75 " --> pdb=" O THR 7 60 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ILE 7 93 " --> pdb=" O PHE 7 100 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ILE 7 102 " --> pdb=" O THR 7 91 " (cutoff:3.500A) removed outlier: 9.712A pdb=" N THR 7 91 " --> pdb=" O ILE 7 102 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain '8' and resid 108 through 109 removed outlier: 6.831A pdb=" N TYR 8 141 " --> pdb=" O THR 8 91 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N ILE 8 93 " --> pdb=" O THR 8 139 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N THR 8 139 " --> pdb=" O ILE 8 93 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N ILE 8 95 " --> pdb=" O THR 8 137 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N THR 8 137 " --> pdb=" O ILE 8 95 " (cutoff:3.500A) removed outlier: 5.811A pdb=" N ALA 8 148 " --> pdb=" O ILE 8 53 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N VAL 8 55 " --> pdb=" O ALA 8 148 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N ALA 8 150 " --> pdb=" O VAL 8 55 " (cutoff:3.500A) removed outlier: 9.436A pdb=" N GLY 8 57 " --> pdb=" O ALA 8 150 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N LEU 8 152 " --> pdb=" O GLY 8 57 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY 8 59 " --> pdb=" O LEU 8 152 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N TYR 8 154 " --> pdb=" O GLY 8 59 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N ILE 8 61 " --> pdb=" O TYR 8 154 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLY 8 156 " --> pdb=" O ILE 8 61 " (cutoff:3.500A) removed outlier: 4.134A pdb=" N THR 8 79 " --> pdb=" O LEU 8 56 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N SER 8 58 " --> pdb=" O THR 8 77 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N THR 8 77 " --> pdb=" O SER 8 58 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N THR 8 60 " --> pdb=" O ASN 8 75 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ASN 8 75 " --> pdb=" O THR 8 60 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE 8 93 " --> pdb=" O PHE 8 100 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ILE 8 102 " --> pdb=" O THR 8 91 " (cutoff:3.500A) removed outlier: 8.063A pdb=" N THR 8 91 " --> pdb=" O ILE 8 102 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain '9' and resid 108 through 109 removed outlier: 7.021A pdb=" N TYR 9 141 " --> pdb=" O THR 9 91 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ILE 9 93 " --> pdb=" O THR 9 139 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N THR 9 139 " --> pdb=" O ILE 9 93 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N ILE 9 95 " --> pdb=" O THR 9 137 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N THR 9 137 " --> pdb=" O ILE 9 95 " (cutoff:3.500A) removed outlier: 8.290A pdb=" N ILE 9 53 " --> pdb=" O GLY 9 147 " (cutoff:3.500A) removed outlier: 5.586A pdb=" N VAL 9 55 " --> pdb=" O PRO 9 149 " (cutoff:3.500A) removed outlier: 7.873A pdb=" N THR 9 151 " --> pdb=" O VAL 9 55 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N GLY 9 57 " --> pdb=" O THR 9 151 " (cutoff:3.500A) removed outlier: 8.313A pdb=" N ILE 9 153 " --> pdb=" O GLY 9 57 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N GLY 9 59 " --> pdb=" O ILE 9 153 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N THR 9 79 " --> pdb=" O LEU 9 56 " (cutoff:3.500A) removed outlier: 7.388A pdb=" N SER 9 58 " --> pdb=" O THR 9 77 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N THR 9 77 " --> pdb=" O SER 9 58 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N THR 9 60 " --> pdb=" O ASN 9 75 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N ASN 9 75 " --> pdb=" O THR 9 60 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ILE 9 93 " --> pdb=" O PHE 9 100 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N ILE 9 102 " --> pdb=" O THR 9 91 " (cutoff:3.500A) removed outlier: 8.817A pdb=" N THR 9 91 " --> pdb=" O ILE 9 102 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain '0' and resid 108 through 109 removed outlier: 9.324A pdb=" N ILE 0 53 " --> pdb=" O GLY 0 147 " (cutoff:3.500A) removed outlier: 6.034A pdb=" N VAL 0 55 " --> pdb=" O PRO 0 149 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N THR 0 151 " --> pdb=" O VAL 0 55 " (cutoff:3.500A) removed outlier: 7.376A pdb=" N GLY 0 57 " --> pdb=" O THR 0 151 " (cutoff:3.500A) removed outlier: 8.277A pdb=" N ILE 0 153 " --> pdb=" O GLY 0 57 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N GLY 0 59 " --> pdb=" O ILE 0 153 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N THR 0 79 " --> pdb=" O LEU 0 56 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N SER 0 58 " --> pdb=" O THR 0 77 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N THR 0 77 " --> pdb=" O SER 0 58 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N THR 0 60 " --> pdb=" O ASN 0 75 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N ASN 0 75 " --> pdb=" O THR 0 60 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N ILE 0 93 " --> pdb=" O PHE 0 100 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ILE 0 102 " --> pdb=" O THR 0 91 " (cutoff:3.500A) removed outlier: 9.721A pdb=" N THR 0 91 " --> pdb=" O ILE 0 102 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'LA' and resid 108 through 109 removed outlier: 6.839A pdb=" N TYRLA 141 " --> pdb=" O THRLA 91 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N ILELA 93 " --> pdb=" O THRLA 139 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N THRLA 139 " --> pdb=" O ILELA 93 " (cutoff:3.500A) removed outlier: 4.952A pdb=" N ILELA 95 " --> pdb=" O THRLA 137 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N THRLA 137 " --> pdb=" O ILELA 95 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N ALALA 148 " --> pdb=" O ILELA 53 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VALLA 55 " --> pdb=" O ALALA 148 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ALALA 150 " --> pdb=" O VALLA 55 " (cutoff:3.500A) removed outlier: 9.420A pdb=" N GLYLA 57 " --> pdb=" O ALALA 150 " (cutoff:3.500A) removed outlier: 6.791A pdb=" N LEULA 152 " --> pdb=" O GLYLA 57 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N GLYLA 59 " --> pdb=" O LEULA 152 " (cutoff:3.500A) removed outlier: 5.704A pdb=" N TYRLA 154 " --> pdb=" O GLYLA 59 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N ILELA 61 " --> pdb=" O TYRLA 154 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N GLYLA 156 " --> pdb=" O ILELA 61 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N THRLA 79 " --> pdb=" O LEULA 56 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N SERLA 58 " --> pdb=" O THRLA 77 " (cutoff:3.500A) removed outlier: 7.679A pdb=" N THRLA 77 " --> pdb=" O SERLA 58 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N THRLA 60 " --> pdb=" O ASNLA 75 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ASNLA 75 " --> pdb=" O THRLA 60 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILELA 93 " --> pdb=" O PHELA 100 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N ILELA 102 " --> pdb=" O THRLA 91 " (cutoff:3.500A) removed outlier: 8.018A pdb=" N THRLA 91 " --> pdb=" O ILELA 102 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'LB' and resid 108 through 109 removed outlier: 6.992A pdb=" N TYRLB 141 " --> pdb=" O THRLB 91 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILELB 93 " --> pdb=" O THRLB 139 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N THRLB 139 " --> pdb=" O ILELB 93 " (cutoff:3.500A) removed outlier: 4.777A pdb=" N ILELB 95 " --> pdb=" O THRLB 137 " (cutoff:3.500A) removed outlier: 7.107A pdb=" N THRLB 137 " --> pdb=" O ILELB 95 " (cutoff:3.500A) removed outlier: 8.281A pdb=" N ILELB 53 " --> pdb=" O GLYLB 147 " (cutoff:3.500A) removed outlier: 5.593A pdb=" N VALLB 55 " --> pdb=" O PROLB 149 " (cutoff:3.500A) removed outlier: 7.875A pdb=" N THRLB 151 " --> pdb=" O VALLB 55 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N GLYLB 57 " --> pdb=" O THRLB 151 " (cutoff:3.500A) removed outlier: 8.365A pdb=" N ILELB 153 " --> pdb=" O GLYLB 57 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N GLYLB 59 " --> pdb=" O ILELB 153 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N THRLB 79 " --> pdb=" O LEULB 56 " (cutoff:3.500A) removed outlier: 7.391A pdb=" N SERLB 58 " --> pdb=" O THRLB 77 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N THRLB 77 " --> pdb=" O SERLB 58 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N THRLB 60 " --> pdb=" O ASNLB 75 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N ASNLB 75 " --> pdb=" O THRLB 60 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N GLULB 120 " --> pdb=" O ASNLB 103 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ILELB 93 " --> pdb=" O PHELB 100 " (cutoff:3.500A) removed outlier: 5.323A pdb=" N ILELB 102 " --> pdb=" O THRLB 91 " (cutoff:3.500A) removed outlier: 8.579A pdb=" N THRLB 91 " --> pdb=" O ILELB 102 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'LC' and resid 108 through 109 removed outlier: 9.335A pdb=" N ILELC 53 " --> pdb=" O GLYLC 147 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N VALLC 55 " --> pdb=" O PROLC 149 " (cutoff:3.500A) removed outlier: 7.204A pdb=" N THRLC 151 " --> pdb=" O VALLC 55 " (cutoff:3.500A) removed outlier: 7.390A pdb=" N GLYLC 57 " --> pdb=" O THRLC 151 " (cutoff:3.500A) removed outlier: 8.281A pdb=" N ILELC 153 " --> pdb=" O GLYLC 57 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N GLYLC 59 " --> pdb=" O ILELC 153 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N THRLC 79 " --> pdb=" O LEULC 56 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N SERLC 58 " --> pdb=" O THRLC 77 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N THRLC 77 " --> pdb=" O SERLC 58 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N THRLC 60 " --> pdb=" O ASNLC 75 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N ASNLC 75 " --> pdb=" O THRLC 60 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ILELC 93 " --> pdb=" O PHELC 100 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N ILELC 102 " --> pdb=" O THRLC 91 " (cutoff:3.500A) removed outlier: 9.717A pdb=" N THRLC 91 " --> pdb=" O ILELC 102 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'LD' and resid 108 through 109 removed outlier: 6.799A pdb=" N TYRLD 141 " --> pdb=" O THRLD 91 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N ILELD 93 " --> pdb=" O THRLD 139 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N THRLD 139 " --> pdb=" O ILELD 93 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N ILELD 95 " --> pdb=" O THRLD 137 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N THRLD 137 " --> pdb=" O ILELD 95 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N ALALD 148 " --> pdb=" O ILELD 53 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N VALLD 55 " --> pdb=" O ALALD 148 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ALALD 150 " --> pdb=" O VALLD 55 " (cutoff:3.500A) removed outlier: 9.432A pdb=" N GLYLD 57 " --> pdb=" O ALALD 150 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N LEULD 152 " --> pdb=" O GLYLD 57 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLYLD 59 " --> pdb=" O LEULD 152 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N TYRLD 154 " --> pdb=" O GLYLD 59 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N ILELD 61 " --> pdb=" O TYRLD 154 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLYLD 156 " --> pdb=" O ILELD 61 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N THRLD 79 " --> pdb=" O LEULD 56 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N SERLD 58 " --> pdb=" O THRLD 77 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N THRLD 77 " --> pdb=" O SERLD 58 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N THRLD 60 " --> pdb=" O ASNLD 75 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ASNLD 75 " --> pdb=" O THRLD 60 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILELD 93 " --> pdb=" O PHELD 100 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N ILELD 102 " --> pdb=" O THRLD 91 " (cutoff:3.500A) removed outlier: 8.047A pdb=" N THRLD 91 " --> pdb=" O ILELD 102 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'LE' and resid 108 through 109 removed outlier: 7.004A pdb=" N TYRLE 141 " --> pdb=" O THRLE 91 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N ILELE 93 " --> pdb=" O THRLE 139 " (cutoff:3.500A) removed outlier: 6.668A pdb=" N THRLE 139 " --> pdb=" O ILELE 93 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N ILELE 95 " --> pdb=" O THRLE 137 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N THRLE 137 " --> pdb=" O ILELE 95 " (cutoff:3.500A) removed outlier: 8.275A pdb=" N ILELE 53 " --> pdb=" O GLYLE 147 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N VALLE 55 " --> pdb=" O PROLE 149 " (cutoff:3.500A) removed outlier: 7.854A pdb=" N THRLE 151 " --> pdb=" O VALLE 55 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N GLYLE 57 " --> pdb=" O THRLE 151 " (cutoff:3.500A) removed outlier: 8.364A pdb=" N ILELE 153 " --> pdb=" O GLYLE 57 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N GLYLE 59 " --> pdb=" O ILELE 153 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N THRLE 79 " --> pdb=" O LEULE 56 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N SERLE 58 " --> pdb=" O THRLE 77 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N THRLE 77 " --> pdb=" O SERLE 58 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N THRLE 60 " --> pdb=" O ASNLE 75 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N ASNLE 75 " --> pdb=" O THRLE 60 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ILELE 93 " --> pdb=" O PHELE 100 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N ILELE 102 " --> pdb=" O THRLE 91 " (cutoff:3.500A) removed outlier: 8.861A pdb=" N THRLE 91 " --> pdb=" O ILELE 102 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'LF' and resid 53 through 55 removed outlier: 6.833A pdb=" N GLYLF 59 " --> pdb=" O ILELF 153 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'LF' and resid 53 through 55 removed outlier: 4.033A pdb=" N ILELF 93 " --> pdb=" O PHELF 100 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N ILELF 102 " --> pdb=" O THRLF 91 " (cutoff:3.500A) removed outlier: 9.707A pdb=" N THRLF 91 " --> pdb=" O ILELF 102 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'LG' and resid 108 through 109 removed outlier: 6.828A pdb=" N TYRLG 141 " --> pdb=" O THRLG 91 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N ILELG 93 " --> pdb=" O THRLG 139 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N THRLG 139 " --> pdb=" O ILELG 93 " (cutoff:3.500A) removed outlier: 4.942A pdb=" N ILELG 95 " --> pdb=" O THRLG 137 " (cutoff:3.500A) removed outlier: 7.237A pdb=" N THRLG 137 " --> pdb=" O ILELG 95 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N ALALG 148 " --> pdb=" O ILELG 53 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N VALLG 55 " --> pdb=" O ALALG 148 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N ALALG 150 " --> pdb=" O VALLG 55 " (cutoff:3.500A) removed outlier: 9.452A pdb=" N GLYLG 57 " --> pdb=" O ALALG 150 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N LEULG 152 " --> pdb=" O GLYLG 57 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N GLYLG 59 " --> pdb=" O LEULG 152 " (cutoff:3.500A) removed outlier: 5.718A pdb=" N TYRLG 154 " --> pdb=" O GLYLG 59 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N ILELG 61 " --> pdb=" O TYRLG 154 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLYLG 156 " --> pdb=" O ILELG 61 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N THRLG 79 " --> pdb=" O LEULG 56 " (cutoff:3.500A) removed outlier: 7.282A pdb=" N SERLG 58 " --> pdb=" O THRLG 77 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N THRLG 77 " --> pdb=" O SERLG 58 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N THRLG 60 " --> pdb=" O ASNLG 75 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N ASNLG 75 " --> pdb=" O THRLG 60 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILELG 93 " --> pdb=" O PHELG 100 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N ILELG 102 " --> pdb=" O THRLG 91 " (cutoff:3.500A) removed outlier: 8.035A pdb=" N THRLG 91 " --> pdb=" O ILELG 102 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'LH' and resid 108 through 109 removed outlier: 7.035A pdb=" N TYRLH 141 " --> pdb=" O THRLH 91 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILELH 93 " --> pdb=" O THRLH 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THRLH 139 " --> pdb=" O ILELH 93 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N ILELH 95 " --> pdb=" O THRLH 137 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N THRLH 137 " --> pdb=" O ILELH 95 " (cutoff:3.500A) removed outlier: 8.321A pdb=" N ILELH 53 " --> pdb=" O GLYLH 147 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N VALLH 55 " --> pdb=" O PROLH 149 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N THRLH 151 " --> pdb=" O VALLH 55 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N GLYLH 57 " --> pdb=" O THRLH 151 " (cutoff:3.500A) removed outlier: 8.373A pdb=" N ILELH 153 " --> pdb=" O GLYLH 57 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N GLYLH 59 " --> pdb=" O ILELH 153 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N THRLH 79 " --> pdb=" O LEULH 56 " (cutoff:3.500A) removed outlier: 7.394A pdb=" N SERLH 58 " --> pdb=" O THRLH 77 " (cutoff:3.500A) removed outlier: 7.675A pdb=" N THRLH 77 " --> pdb=" O SERLH 58 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N THRLH 60 " --> pdb=" O ASNLH 75 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N ASNLH 75 " --> pdb=" O THRLH 60 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ILELH 93 " --> pdb=" O PHELH 100 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N ILELH 102 " --> pdb=" O THRLH 91 " (cutoff:3.500A) removed outlier: 8.855A pdb=" N THRLH 91 " --> pdb=" O ILELH 102 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'LI' and resid 108 through 109 removed outlier: 9.304A pdb=" N ILELI 53 " --> pdb=" O GLYLI 147 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N VALLI 55 " --> pdb=" O PROLI 149 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N THRLI 151 " --> pdb=" O VALLI 55 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N GLYLI 57 " --> pdb=" O THRLI 151 " (cutoff:3.500A) removed outlier: 8.275A pdb=" N ILELI 153 " --> pdb=" O GLYLI 57 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N GLYLI 59 " --> pdb=" O ILELI 153 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N THRLI 79 " --> pdb=" O LEULI 56 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N SERLI 58 " --> pdb=" O THRLI 77 " (cutoff:3.500A) removed outlier: 7.846A pdb=" N THRLI 77 " --> pdb=" O SERLI 58 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N THRLI 60 " --> pdb=" O ASNLI 75 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N ASNLI 75 " --> pdb=" O THRLI 60 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ILELI 93 " --> pdb=" O PHELI 100 " (cutoff:3.500A) removed outlier: 6.087A pdb=" N ILELI 102 " --> pdb=" O THRLI 91 " (cutoff:3.500A) removed outlier: 9.739A pdb=" N THRLI 91 " --> pdb=" O ILELI 102 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'LJ' and resid 108 through 109 removed outlier: 6.842A pdb=" N TYRLJ 141 " --> pdb=" O THRLJ 91 " (cutoff:3.500A) removed outlier: 4.390A pdb=" N ILELJ 93 " --> pdb=" O THRLJ 139 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N THRLJ 139 " --> pdb=" O ILELJ 93 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N ILELJ 95 " --> pdb=" O THRLJ 137 " (cutoff:3.500A) removed outlier: 7.257A pdb=" N THRLJ 137 " --> pdb=" O ILELJ 95 " (cutoff:3.500A) removed outlier: 5.802A pdb=" N ALALJ 148 " --> pdb=" O ILELJ 53 " (cutoff:3.500A) removed outlier: 7.000A pdb=" N VALLJ 55 " --> pdb=" O ALALJ 148 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N ALALJ 150 " --> pdb=" O VALLJ 55 " (cutoff:3.500A) removed outlier: 9.443A pdb=" N GLYLJ 57 " --> pdb=" O ALALJ 150 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N LEULJ 152 " --> pdb=" O GLYLJ 57 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N GLYLJ 59 " --> pdb=" O LEULJ 152 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N TYRLJ 154 " --> pdb=" O GLYLJ 59 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N ILELJ 61 " --> pdb=" O TYRLJ 154 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N GLYLJ 156 " --> pdb=" O ILELJ 61 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N THRLJ 79 " --> pdb=" O LEULJ 56 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N SERLJ 58 " --> pdb=" O THRLJ 77 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N THRLJ 77 " --> pdb=" O SERLJ 58 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N THRLJ 60 " --> pdb=" O ASNLJ 75 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ASNLJ 75 " --> pdb=" O THRLJ 60 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILELJ 93 " --> pdb=" O PHELJ 100 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N ILELJ 102 " --> pdb=" O THRLJ 91 " (cutoff:3.500A) removed outlier: 8.038A pdb=" N THRLJ 91 " --> pdb=" O ILELJ 102 " (cutoff:3.500A) 3610 hydrogen bonds defined for protein. 10179 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: 47.61 Time building geometry restraints manager: 21.38 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.28: 11880 1.28 - 1.40: 16678 1.40 - 1.53: 39109 1.53 - 1.65: 11365 1.65 - 1.77: 48 Bond restraints: 79080 Sorted by residual: bond pdb=" CG ASN V 103 " pdb=" ND2 ASN V 103 " ideal model delta sigma weight residual 1.328 1.483 -0.155 2.10e-02 2.27e+03 5.46e+01 bond pdb=" CG ASN b 103 " pdb=" ND2 ASN b 103 " ideal model delta sigma weight residual 1.328 1.450 -0.122 2.10e-02 2.27e+03 3.37e+01 bond pdb=" C1 NAG V 400 " pdb=" O5 NAG V 400 " ideal model delta sigma weight residual 1.406 1.515 -0.109 2.00e-02 2.50e+03 3.00e+01 bond pdb=" C1 NAG b 400 " pdb=" O5 NAG b 400 " ideal model delta sigma weight residual 1.406 1.506 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" C1 NAG b 400 " pdb=" C2 NAG b 400 " ideal model delta sigma weight residual 1.532 1.433 0.099 2.00e-02 2.50e+03 2.47e+01 ... (remaining 79075 not shown) Histogram of bond angle deviations from ideal: 0.00 - 11.83: 108501 11.83 - 23.65: 1 23.65 - 35.48: 0 35.48 - 47.30: 1 47.30 - 59.13: 1 Bond angle restraints: 108504 Sorted by residual: angle pdb=" CB ASN D 103 " pdb=" CG ASN D 103 " pdb=" OD1 ASN D 103 " ideal model delta sigma weight residual 120.80 179.93 -59.13 2.00e+00 2.50e-01 8.74e+02 angle pdb=" CB ASN D 103 " pdb=" CG ASN D 103 " pdb=" ND2 ASN D 103 " ideal model delta sigma weight residual 116.40 74.60 41.80 1.50e+00 4.44e-01 7.76e+02 angle pdb=" OD1 ASN D 103 " pdb=" CG ASN D 103 " pdb=" ND2 ASN D 103 " ideal model delta sigma weight residual 122.60 105.42 17.18 1.00e+00 1.00e+00 2.95e+02 angle pdb=" N ASN V 103 " pdb=" CA ASN V 103 " pdb=" C ASN V 103 " ideal model delta sigma weight residual 110.42 120.63 -10.21 1.46e+00 4.69e-01 4.89e+01 angle pdb=" CA ILE Z 44 " pdb=" CB ILE Z 44 " pdb=" CG1 ILE Z 44 " ideal model delta sigma weight residual 110.40 120.20 -9.80 1.70e+00 3.46e-01 3.32e+01 ... (remaining 108499 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.80: 47711 17.80 - 35.59: 2817 35.59 - 53.39: 760 53.39 - 71.18: 239 71.18 - 88.98: 73 Dihedral angle restraints: 51600 sinusoidal: 23376 harmonic: 28224 Sorted by residual: dihedral pdb=" CA ILE V 102 " pdb=" C ILE V 102 " pdb=" N ASN V 103 " pdb=" CA ASN V 103 " ideal model delta harmonic sigma weight residual 180.00 146.26 33.74 0 5.00e+00 4.00e-02 4.55e+01 dihedral pdb=" CA LEULF 43 " pdb=" C LEULF 43 " pdb=" N ILELF 44 " pdb=" CA ILELF 44 " ideal model delta harmonic sigma weight residual 180.00 -157.53 -22.47 0 5.00e+00 4.00e-02 2.02e+01 dihedral pdb=" CA LEU u 43 " pdb=" C LEU u 43 " pdb=" N ILE u 44 " pdb=" CA ILE u 44 " ideal model delta harmonic sigma weight residual -180.00 -157.60 -22.40 0 5.00e+00 4.00e-02 2.01e+01 ... (remaining 51597 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.308: 14722 0.308 - 0.615: 79 0.615 - 0.923: 6 0.923 - 1.231: 0 1.231 - 1.538: 1 Chirality restraints: 14808 Sorted by residual: chirality pdb=" C1 NAG b 400 " pdb=" ND2 ASN b 103 " pdb=" C2 NAG b 400 " pdb=" O5 NAG b 400 " both_signs ideal model delta sigma weight residual False -2.40 -0.86 -1.54 2.00e-01 2.50e+01 5.92e+01 chirality pdb=" C1 NAGnB 2 " pdb=" O4 NAGnB 1 " pdb=" C2 NAGnB 2 " pdb=" O5 NAGnB 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.48 0.08 2.00e-02 2.50e+03 1.70e+01 chirality pdb=" C1 NAG w 400 " pdb=" ND2 ASN w 103 " pdb=" C2 NAG w 400 " pdb=" O5 NAG w 400 " both_signs ideal model delta sigma weight residual False -2.40 -1.69 -0.71 2.00e-01 2.50e+01 1.26e+01 ... (remaining 14805 not shown) Planarity restraints: 13464 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN V 103 " -0.038 2.00e-02 2.50e+03 8.51e-02 9.06e+01 pdb=" CG ASN V 103 " 0.148 2.00e-02 2.50e+03 pdb=" OD1 ASN V 103 " -0.096 2.00e-02 2.50e+03 pdb=" ND2 ASN V 103 " 0.035 2.00e-02 2.50e+03 pdb=" C1 NAG V 400 " -0.049 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN V 103 " -0.041 2.00e-02 2.50e+03 8.12e-02 6.60e+01 pdb=" CG ASN V 103 " 0.140 2.00e-02 2.50e+03 pdb=" OD1 ASN V 103 " -0.057 2.00e-02 2.50e+03 pdb=" ND2 ASN V 103 " -0.042 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN e 103 " 0.054 2.00e-02 2.50e+03 5.27e-02 3.47e+01 pdb=" CG ASN e 103 " -0.049 2.00e-02 2.50e+03 pdb=" OD1 ASN e 103 " 0.007 2.00e-02 2.50e+03 pdb=" ND2 ASN e 103 " -0.071 2.00e-02 2.50e+03 pdb=" C1 NAG e 400 " 0.059 2.00e-02 2.50e+03 ... (remaining 13461 not shown) Histogram of nonbonded interaction distances: 1.98 - 2.56: 436 2.56 - 3.15: 65720 3.15 - 3.73: 117272 3.73 - 4.32: 170478 4.32 - 4.90: 286498 Nonbonded interactions: 640404 Sorted by model distance: nonbonded pdb=" O3 NAG V 400 " pdb=" O7 NAG V 400 " model vdw 1.978 3.040 nonbonded pdb=" O3 NAG b 400 " pdb=" O7 NAG b 400 " model vdw 2.025 3.040 nonbonded pdb=" OE2 GLU d 120 " pdb=" O6 NAG d 202 " model vdw 2.091 3.040 nonbonded pdb=" NH2 ARG D 71 " pdb=" OD1 ASN D 103 " model vdw 2.150 3.120 nonbonded pdb=" O3 NAGLB 400 " pdb=" O7 NAGLB 400 " model vdw 2.175 3.040 ... (remaining 640399 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '0' selection = 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 'LA' selection = chain 'LB' selection = chain 'LC' selection = chain 'LD' selection = chain 'LE' selection = chain 'LF' selection = chain 'LG' selection = chain 'LH' selection = chain 'LI' selection = chain 'LJ' 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' selection = chain 'Z' 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' selection = chain 'z' } ncs_group { reference = chain '0A' selection = chain '1B' selection = chain '2A' selection = chain '2B' selection = chain '3A' selection = chain '3B' selection = chain '4A' selection = chain '5B' selection = chain '6A' selection = chain '7B' selection = chain '8A' selection = chain '8B' selection = chain '9A' selection = chain '9B' selection = chain 'AA' selection = chain 'AB' selection = chain 'BA' selection = chain 'BC' selection = chain 'CB' selection = chain 'DA' selection = chain 'DC' selection = chain 'EB' selection = chain 'EC' selection = chain 'FA' selection = chain 'FB' selection = chain 'FC' selection = chain 'GA' selection = chain 'GB' selection = chain 'HA' selection = chain 'HC' selection = chain 'IB' selection = chain 'JA' selection = chain 'JC' selection = chain 'KB' selection = chain 'KC' selection = chain 'MA' selection = chain 'MB' selection = chain 'MC' selection = chain 'NA' selection = chain 'NB' selection = chain 'OA' selection = chain 'OC' selection = chain 'PB' selection = chain 'QA' selection = chain 'QC' selection = chain 'RB' selection = chain 'RC' selection = chain 'SA' selection = chain 'SB' selection = chain 'SC' selection = chain 'TA' selection = chain 'TB' selection = chain 'UA' selection = chain 'UC' selection = chain 'VB' selection = chain 'WA' selection = chain 'WC' selection = chain 'XB' selection = chain 'YA' selection = chain 'YB' selection = chain 'ZA' selection = chain 'ZB' selection = chain 'aA' selection = chain 'bB' selection = chain 'cA' selection = chain 'dB' selection = chain 'eA' selection = chain 'eB' selection = chain 'fA' selection = chain 'fB' selection = chain 'gA' selection = chain 'hB' selection = chain 'iA' selection = chain 'jB' selection = chain 'kA' selection = chain 'kB' selection = chain 'lA' selection = chain 'lB' selection = chain 'mA' selection = chain 'nB' selection = chain 'oA' selection = chain 'pB' selection = chain 'qA' selection = chain 'qB' selection = chain 'rA' selection = chain 'rB' selection = chain 'sA' selection = chain 'tB' selection = chain 'uA' selection = chain 'vB' selection = chain 'wA' selection = chain 'wB' selection = chain 'xA' selection = chain 'xB' selection = chain 'yA' selection = chain 'zB' } ncs_group { reference = chain '0B' selection = chain '1A' selection = chain '4B' selection = chain '5A' selection = chain '6B' selection = chain '7A' selection = chain 'AC' selection = chain 'BB' selection = chain 'CA' selection = chain 'CC' selection = chain 'DB' selection = chain 'EA' selection = chain 'GC' selection = chain 'HB' selection = chain 'IA' selection = chain 'IC' selection = chain 'JB' selection = chain 'KA' selection = chain 'NC' selection = chain 'OB' selection = chain 'PA' selection = chain 'PC' selection = chain 'QB' selection = chain 'RA' selection = chain 'TC' selection = chain 'UB' selection = chain 'VA' selection = chain 'VC' selection = chain 'WB' selection = chain 'XA' selection = chain 'aB' selection = chain 'bA' selection = chain 'cB' selection = chain 'dA' selection = chain 'gB' selection = chain 'hA' selection = chain 'iB' selection = chain 'jA' selection = chain 'mB' selection = chain 'nA' selection = chain 'oB' selection = chain 'pA' selection = chain 'sB' selection = chain 'tA' selection = chain 'uB' selection = chain 'vA' selection = chain 'yB' selection = chain 'zA' } 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: 9.690 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: 0.090 Extract box with map and model: 2.200 Check model and map are aligned: 0.450 Set scattering table: 0.540 Process input model: 175.790 Find NCS groups from input model: 10.490 Set up NCS constraints: 3.620 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 205.690 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8699 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 : 0.006 0.155 79080 Z= 0.411 Angle : 0.817 59.131 108504 Z= 0.407 Chirality : 0.062 1.538 14808 Planarity : 0.007 0.138 13248 Dihedral : 13.145 88.976 33744 Min Nonbonded Distance : 1.978 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.87 % Favored : 99.13 % Rotamer: Outliers : 0.45 % Allowed : 10.76 % Favored : 88.79 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.02 (0.08), residues: 10008 helix: 2.21 (0.10), residues: 2280 sheet: 0.66 (0.09), residues: 3096 loop : -0.01 (0.09), residues: 4632 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.016 0.002 PHE T 119 TYR 0.015 0.001 TYRLA 154 ARG 0.034 0.002 ARG V 71 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 839 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 803 time to evaluate : 6.028 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 71 ARG cc_start: 0.8115 (mmp-170) cc_final: 0.7620 (mmp-170) REVERT: N 120 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8183 (mm-30) outliers start: 36 outliers final: 29 residues processed: 816 average time/residue: 0.9370 time to fit residues: 1198.8372 Evaluate side-chains 815 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 786 time to evaluate : 5.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain U residue 144 ASN Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain n residue 81 LYS Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain v residue 16 LEU Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain LE residue 53 ILE Chi-restraints excluded: chain LI residue 144 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 851 optimal weight: 4.9990 chunk 764 optimal weight: 0.5980 chunk 423 optimal weight: 7.9990 chunk 260 optimal weight: 0.8980 chunk 515 optimal weight: 5.9990 chunk 408 optimal weight: 0.0470 chunk 790 optimal weight: 0.9980 chunk 305 optimal weight: 4.9990 chunk 480 optimal weight: 4.9990 chunk 588 optimal weight: 3.9990 chunk 915 optimal weight: 0.3980 overall best weight: 0.5878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 129 ASN A 155 GLN C 115 GLN C 144 ASN C 155 GLN D 54 GLN E 49 ASN ** F 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 54 GLN ** I 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 155 GLN K 49 ASN L 115 GLN L 155 GLN M 155 GLN N 49 ASN O 155 GLN P 49 ASN P 50 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 115 GLN ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN Q 144 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 155 GLN S 129 ASN T 49 ASN T 54 GLN T 155 GLN U 50 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 144 ASN ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN V 129 ASN W 49 ASN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 54 GLN Z 49 ASN ** Z 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN c 54 GLN c 155 GLN d 50 GLN ** d 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 GLN e 155 GLN f 49 ASN f 144 ASN g 50 GLN ** g 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 155 GLN h 54 GLN i 49 ASN j 155 GLN k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 144 ASN m 155 GLN o 54 GLN ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 155 GLN q 49 ASN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 ASN r 54 GLN r 155 GLN s 155 GLN t 54 GLN t 115 GLN u 49 ASN v 50 GLN v 155 GLN w 49 ASN w 50 GLN w 98 GLN w 115 GLN w 155 GLN x 49 ASN y 115 GLN y 155 GLN z 115 GLN z 155 GLN 1 49 ASN 2 115 GLN ** 2 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 49 ASN 3 115 GLN 4 49 ASN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 155 GLN 6 54 GLN 8 50 GLN ** 8 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN 9 129 ASN 0 49 ASN ** LA 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 54 GLN LB 94 ASN LB 115 GLN LB 155 GLN LC 49 ASN LC 155 GLN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LD 155 GLN LE 49 ASN LE 54 GLN LE 115 GLN LE 155 GLN LF 49 ASN LF 54 GLN LG 50 GLN LH 54 GLN LH 115 GLN ** LH 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LI 49 ASN LI 96 ASN LI 101 ASN LJ 146 GLN LJ 155 GLN Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8690 moved from start: 0.1015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 79080 Z= 0.201 Angle : 0.640 10.047 108504 Z= 0.295 Chirality : 0.050 0.471 14808 Planarity : 0.005 0.064 13248 Dihedral : 9.993 86.009 19262 Min Nonbonded Distance : 2.411 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.96 % Favored : 99.04 % Rotamer: Outliers : 2.27 % Allowed : 10.21 % Favored : 87.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.29 (0.08), residues: 10008 helix: 2.76 (0.10), residues: 2280 sheet: 0.61 (0.09), residues: 3072 loop : 0.15 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.015 0.002 PHE O 142 TYR 0.011 0.001 TYR z 141 ARG 0.009 0.001 ARG V 113 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1133 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 953 time to evaluate : 6.019 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 71 ARG cc_start: 0.8157 (mmp-170) cc_final: 0.7708 (mmp-170) REVERT: C 71 ARG cc_start: 0.7317 (ttp-170) cc_final: 0.7070 (ttp-170) REVERT: C 129 ASN cc_start: 0.7992 (p0) cc_final: 0.7768 (p0) REVERT: D 120 GLU cc_start: 0.8281 (mt-10) cc_final: 0.8034 (mt-10) REVERT: F 129 ASN cc_start: 0.7954 (p0) cc_final: 0.7666 (p0) REVERT: H 71 ARG cc_start: 0.8057 (mmp-170) cc_final: 0.7571 (mmp-170) REVERT: H 113 ARG cc_start: 0.8522 (mmm-85) cc_final: 0.8314 (tpp80) REVERT: H 117 ILE cc_start: 0.8698 (OUTLIER) cc_final: 0.8435 (pt) REVERT: K 71 ARG cc_start: 0.8048 (mmp-170) cc_final: 0.7548 (mmp-170) REVERT: N 117 ILE cc_start: 0.8743 (OUTLIER) cc_final: 0.8448 (pt) REVERT: O 71 ARG cc_start: 0.7752 (ptm160) cc_final: 0.7242 (ttp-170) REVERT: O 129 ASN cc_start: 0.7995 (p0) cc_final: 0.7789 (p0) REVERT: Q 71 ARG cc_start: 0.8099 (mmp-170) cc_final: 0.7676 (mmp-170) REVERT: S 120 GLU cc_start: 0.8392 (mt-10) cc_final: 0.8184 (mt-10) REVERT: S 141 TYR cc_start: 0.8978 (m-80) cc_final: 0.8768 (m-80) REVERT: T 71 ARG cc_start: 0.7765 (mmp-170) cc_final: 0.7426 (mmp-170) REVERT: T 117 ILE cc_start: 0.8710 (OUTLIER) cc_final: 0.8377 (pt) REVERT: Z 71 ARG cc_start: 0.8164 (mmp-170) cc_final: 0.7669 (mmp-170) REVERT: a 129 ASN cc_start: 0.7999 (p0) cc_final: 0.7648 (p0) REVERT: c 71 ARG cc_start: 0.8164 (mmp-170) cc_final: 0.7502 (mmp-170) REVERT: d 94 ASN cc_start: 0.9016 (t0) cc_final: 0.8787 (t0) REVERT: e 120 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7977 (mt-10) REVERT: g 117 ILE cc_start: 0.8735 (OUTLIER) cc_final: 0.8406 (tp) REVERT: i 71 ARG cc_start: 0.8079 (mmp-170) cc_final: 0.7606 (mmp-170) REVERT: j 129 ASN cc_start: 0.8106 (p0) cc_final: 0.7868 (p0) REVERT: m 117 ILE cc_start: 0.8778 (OUTLIER) cc_final: 0.8408 (tp) REVERT: n 71 ARG cc_start: 0.7227 (ptt180) cc_final: 0.6683 (ptt180) REVERT: o 71 ARG cc_start: 0.8120 (mmp-170) cc_final: 0.7626 (mmp-170) REVERT: o 117 ILE cc_start: 0.8657 (OUTLIER) cc_final: 0.8447 (pt) REVERT: v 115 GLN cc_start: 0.8483 (mt0) cc_final: 0.8255 (mt0) REVERT: v 129 ASN cc_start: 0.7898 (p0) cc_final: 0.7558 (p0) REVERT: x 71 ARG cc_start: 0.7948 (mmp-170) cc_final: 0.7479 (mmp-170) REVERT: x 94 ASN cc_start: 0.9015 (t0) cc_final: 0.8715 (t0) REVERT: x 117 ILE cc_start: 0.8779 (OUTLIER) cc_final: 0.8525 (pt) REVERT: y 94 ASN cc_start: 0.8856 (t0) cc_final: 0.8461 (t0) REVERT: 5 129 ASN cc_start: 0.7995 (p0) cc_final: 0.7750 (p0) REVERT: 7 71 ARG cc_start: 0.8059 (mmp-170) cc_final: 0.7439 (mmp-170) REVERT: LC 31 ILE cc_start: 0.9216 (OUTLIER) cc_final: 0.8917 (pt) REVERT: LG 94 ASN cc_start: 0.9039 (t0) cc_final: 0.8726 (t0) REVERT: LG 129 ASN cc_start: 0.7795 (p0) cc_final: 0.7442 (p0) outliers start: 180 outliers final: 85 residues processed: 1065 average time/residue: 0.8937 time to fit residues: 1520.1034 Evaluate side-chains 908 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 815 time to evaluate : 6.036 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 117 ILE Chi-restraints excluded: chain O residue 16 LEU Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 135 SER Chi-restraints excluded: chain T residue 47 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 144 ASN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain g residue 16 LEU Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain m residue 117 ILE Chi-restraints excluded: chain m residue 135 SER Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 117 ILE Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 155 GLN Chi-restraints excluded: chain s residue 155 GLN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain x residue 47 ILE Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 117 ILE Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LB residue 54 GLN Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 508 optimal weight: 8.9990 chunk 284 optimal weight: 4.9990 chunk 761 optimal weight: 3.9990 chunk 623 optimal weight: 6.9990 chunk 252 optimal weight: 0.9990 chunk 917 optimal weight: 0.8980 chunk 990 optimal weight: 8.9990 chunk 816 optimal weight: 4.9990 chunk 909 optimal weight: 3.9990 chunk 312 optimal weight: 2.9990 chunk 735 optimal weight: 4.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN B 115 GLN C 50 GLN C 115 GLN C 155 GLN E 49 ASN F 115 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN K 49 ASN K 101 ASN ** M 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 ASN N 155 GLN O 115 GLN O 155 GLN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN R 115 GLN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 49 ASN X 50 GLN X 115 GLN X 155 GLN Y 49 ASN Z 49 ASN Z 144 ASN a 50 GLN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 155 GLN c 49 ASN c 155 GLN d 155 GLN e 155 GLN ** g 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 49 ASN j 115 GLN k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN n 49 ASN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 115 GLN r 49 ASN s 115 GLN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 49 ASN w 115 GLN x 49 ASN z 155 GLN 1 49 ASN 1 115 GLN 2 115 GLN 3 49 ASN 5 115 GLN 7 49 ASN ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 155 GLN 0 49 ASN LA 115 GLN LB 155 GLN LC 49 ASN LD 115 GLN LE 49 ASN LF 49 ASN LH 115 GLN LI 49 ASN LI 101 ASN Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8789 moved from start: 0.1608 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.069 79080 Z= 0.489 Angle : 0.684 11.772 108504 Z= 0.329 Chirality : 0.050 0.488 14808 Planarity : 0.005 0.052 13248 Dihedral : 9.490 85.854 19228 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 2.88 % Allowed : 11.70 % Favored : 85.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.14 (0.08), residues: 10008 helix: 2.73 (0.10), residues: 2304 sheet: 0.41 (0.09), residues: 3072 loop : 0.05 (0.09), residues: 4632 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.020 0.003 PHE W 100 TYR 0.016 0.002 TYR 5 141 ARG 0.007 0.001 ARG M 113 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 984 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 756 time to evaluate : 6.203 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 129 ASN cc_start: 0.8076 (p0) cc_final: 0.7760 (p0) REVERT: N 117 ILE cc_start: 0.8723 (OUTLIER) cc_final: 0.8464 (pt) REVERT: O 129 ASN cc_start: 0.8131 (p0) cc_final: 0.7877 (p0) REVERT: Q 71 ARG cc_start: 0.8123 (mmp-170) cc_final: 0.7618 (mmp-170) REVERT: R 129 ASN cc_start: 0.8121 (p0) cc_final: 0.7689 (p0) REVERT: S 120 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8249 (mt-10) REVERT: T 117 ILE cc_start: 0.8753 (OUTLIER) cc_final: 0.8410 (pt) REVERT: Z 71 ARG cc_start: 0.8180 (mmp-170) cc_final: 0.7639 (mmp-170) REVERT: a 129 ASN cc_start: 0.8205 (p0) cc_final: 0.7774 (p0) REVERT: c 155 GLN cc_start: 0.8367 (OUTLIER) cc_final: 0.7652 (mm110) REVERT: e 103 ASN cc_start: 0.7475 (t0) cc_final: 0.7154 (t0) REVERT: e 120 GLU cc_start: 0.8279 (mt-10) cc_final: 0.7910 (mt-10) REVERT: i 71 ARG cc_start: 0.8177 (mmp-170) cc_final: 0.7638 (mmp-170) REVERT: j 129 ASN cc_start: 0.8161 (p0) cc_final: 0.7906 (p0) REVERT: m 129 ASN cc_start: 0.8128 (p0) cc_final: 0.7703 (p0) REVERT: n 155 GLN cc_start: 0.8924 (mm-40) cc_final: 0.8709 (mm-40) REVERT: o 117 ILE cc_start: 0.8667 (OUTLIER) cc_final: 0.8423 (tt) REVERT: r 71 ARG cc_start: 0.8096 (mmp-170) cc_final: 0.7491 (mmp-170) REVERT: u 71 ARG cc_start: 0.8081 (mmp-170) cc_final: 0.7372 (mmp-170) REVERT: v 129 ASN cc_start: 0.7997 (p0) cc_final: 0.7599 (p0) REVERT: 1 71 ARG cc_start: 0.8171 (mmp-170) cc_final: 0.7551 (mmp-170) REVERT: 1 94 ASN cc_start: 0.9162 (t0) cc_final: 0.8944 (t0) REVERT: 5 129 ASN cc_start: 0.8082 (p0) cc_final: 0.7778 (p0) REVERT: 7 120 GLU cc_start: 0.8442 (mm-30) cc_final: 0.7952 (mm-30) REVERT: 8 129 ASN cc_start: 0.8156 (p0) cc_final: 0.7699 (p0) REVERT: 9 120 GLU cc_start: 0.8418 (mt-10) cc_final: 0.8091 (mt-10) REVERT: 0 113 ARG cc_start: 0.8508 (mmm-85) cc_final: 0.8283 (tpp80) REVERT: LC 31 ILE cc_start: 0.9300 (OUTLIER) cc_final: 0.9071 (mp) REVERT: LF 50 GLN cc_start: 0.8992 (tp40) cc_final: 0.8730 (mm-40) REVERT: LG 129 ASN cc_start: 0.7959 (p0) cc_final: 0.7560 (p0) outliers start: 228 outliers final: 135 residues processed: 899 average time/residue: 0.8952 time to fit residues: 1272.8269 Evaluate side-chains 825 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 685 time to evaluate : 5.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 LYS Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain C residue 155 GLN Chi-restraints excluded: chain E residue 47 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 144 ASN Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain G residue 127 LYS Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 117 ILE Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain O residue 155 GLN Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain T residue 47 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 80 VAL Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain c residue 155 GLN Chi-restraints excluded: chain d residue 16 LEU Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain f residue 47 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 127 LYS Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 117 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 58 SER Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain u residue 144 ASN Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain x residue 47 ILE Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 2 residue 146 GLN Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 16 LEU Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LB residue 127 LYS Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LF residue 144 ASN Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 16 LEU Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 906 optimal weight: 0.5980 chunk 689 optimal weight: 0.4980 chunk 475 optimal weight: 3.9990 chunk 101 optimal weight: 1.9990 chunk 437 optimal weight: 0.8980 chunk 615 optimal weight: 0.8980 chunk 920 optimal weight: 0.3980 chunk 974 optimal weight: 1.9990 chunk 480 optimal weight: 7.9990 chunk 872 optimal weight: 2.9990 chunk 262 optimal weight: 0.8980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN F 115 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 50 GLN K 49 ASN M 155 GLN P 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 94 ASN W 49 ASN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 155 GLN Z 49 ASN ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN e 94 ASN h 54 GLN j 115 GLN k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN n 49 ASN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN u 49 ASN w 49 ASN x 49 ASN 1 49 ASN 2 115 GLN 3 49 ASN 3 94 ASN 4 49 ASN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 49 ASN ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 129 ASN 0 49 ASN LB 50 GLN LB 54 GLN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LE 94 ASN LH 115 GLN LI 49 ASN LI 101 ASN LJ 94 ASN ** LJ 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8736 moved from start: 0.1773 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 79080 Z= 0.203 Angle : 0.591 13.687 108504 Z= 0.274 Chirality : 0.048 0.387 14808 Planarity : 0.005 0.048 13248 Dihedral : 9.318 87.698 19220 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.76 % Favored : 99.24 % Rotamer: Outliers : 2.30 % Allowed : 12.84 % Favored : 84.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.23 (0.08), residues: 10008 helix: 2.89 (0.10), residues: 2280 sheet: 0.43 (0.09), residues: 3072 loop : 0.11 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.012 0.001 PHE I 142 TYR 0.014 0.001 TYRLA 154 ARG 0.006 0.001 ARG z 113 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 996 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 182 poor density : 814 time to evaluate : 6.065 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 71 ARG cc_start: 0.8161 (mmp-170) cc_final: 0.7655 (mmp-170) REVERT: F 129 ASN cc_start: 0.8075 (p0) cc_final: 0.7751 (p0) REVERT: H 71 ARG cc_start: 0.8121 (mmp-170) cc_final: 0.7545 (mmp-170) REVERT: K 71 ARG cc_start: 0.8066 (mmp-170) cc_final: 0.7545 (mmp-170) REVERT: L 71 ARG cc_start: 0.7218 (ttp-170) cc_final: 0.6998 (ttp-170) REVERT: O 129 ASN cc_start: 0.8122 (p0) cc_final: 0.7865 (p0) REVERT: R 129 ASN cc_start: 0.8026 (p0) cc_final: 0.7589 (p0) REVERT: S 120 GLU cc_start: 0.8473 (mt-10) cc_final: 0.8222 (mt-10) REVERT: T 71 ARG cc_start: 0.8013 (mmp-170) cc_final: 0.7405 (mmp-170) REVERT: T 117 ILE cc_start: 0.8726 (OUTLIER) cc_final: 0.8497 (pt) REVERT: Z 71 ARG cc_start: 0.8094 (mmp-170) cc_final: 0.7560 (mmp-170) REVERT: a 129 ASN cc_start: 0.8245 (p0) cc_final: 0.7819 (p0) REVERT: c 71 ARG cc_start: 0.8194 (mmp-170) cc_final: 0.7457 (mmp-170) REVERT: c 81 LYS cc_start: 0.9244 (ttpt) cc_final: 0.8769 (ttpp) REVERT: e 103 ASN cc_start: 0.7366 (t0) cc_final: 0.7111 (t0) REVERT: e 120 GLU cc_start: 0.8281 (mt-10) cc_final: 0.7881 (mt-10) REVERT: g 117 ILE cc_start: 0.8713 (OUTLIER) cc_final: 0.8458 (tp) REVERT: g 154 TYR cc_start: 0.9283 (t80) cc_final: 0.9077 (t80) REVERT: j 129 ASN cc_start: 0.8172 (p0) cc_final: 0.7890 (p0) REVERT: l 50 GLN cc_start: 0.8651 (tp40) cc_final: 0.8394 (mm-40) REVERT: m 129 ASN cc_start: 0.8013 (p0) cc_final: 0.7594 (p0) REVERT: n 155 GLN cc_start: 0.8832 (mm-40) cc_final: 0.8553 (mm-40) REVERT: o 71 ARG cc_start: 0.8117 (mmp-170) cc_final: 0.7525 (mmp-170) REVERT: p 49 ASN cc_start: 0.8543 (t0) cc_final: 0.8255 (t0) REVERT: u 71 ARG cc_start: 0.8100 (mmp-170) cc_final: 0.7426 (mmp-170) REVERT: v 129 ASN cc_start: 0.7977 (p0) cc_final: 0.7600 (p0) REVERT: x 71 ARG cc_start: 0.8105 (mmp-170) cc_final: 0.7448 (mmp-170) REVERT: 3 71 ARG cc_start: 0.6997 (ptm160) cc_final: 0.6690 (ptt180) REVERT: 5 129 ASN cc_start: 0.8105 (p0) cc_final: 0.7779 (p0) REVERT: 7 71 ARG cc_start: 0.8112 (mmp-170) cc_final: 0.7492 (mmp-170) REVERT: 7 120 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8028 (mm-30) REVERT: 8 129 ASN cc_start: 0.8128 (p0) cc_final: 0.7646 (p0) REVERT: 0 113 ARG cc_start: 0.8440 (mmm-85) cc_final: 0.8227 (tpp80) REVERT: LC 31 ILE cc_start: 0.9256 (OUTLIER) cc_final: 0.8928 (mp) REVERT: LF 50 GLN cc_start: 0.8940 (tp40) cc_final: 0.8707 (mm-40) REVERT: LG 129 ASN cc_start: 0.7689 (p0) cc_final: 0.7294 (p0) REVERT: LI 50 GLN cc_start: 0.8912 (tp40) cc_final: 0.8659 (mm-40) outliers start: 182 outliers final: 123 residues processed: 920 average time/residue: 0.9167 time to fit residues: 1327.9634 Evaluate side-chains 857 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 731 time to evaluate : 6.019 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain G residue 127 LYS Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain K residue 47 ILE Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 81 LYS Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 80 VAL Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 85 THR Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 81 LYS Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 127 LYS Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 47 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 6 residue 127 LYS Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 86 THR Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 54 GLN Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 47 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 16 LEU Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 811 optimal weight: 4.9990 chunk 553 optimal weight: 1.9990 chunk 14 optimal weight: 0.7980 chunk 725 optimal weight: 0.0870 chunk 402 optimal weight: 0.8980 chunk 831 optimal weight: 5.9990 chunk 673 optimal weight: 0.6980 chunk 1 optimal weight: 0.7980 chunk 497 optimal weight: 2.9990 chunk 874 optimal weight: 0.9990 chunk 245 optimal weight: 3.9990 overall best weight: 0.6558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 50 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 155 GLN E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN ** I 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN K 49 ASN L 115 GLN N 49 ASN P 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 155 GLN Z 49 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN c 101 ASN e 155 GLN ** g 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 94 ASN ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN ** m 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN n 49 ASN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN r 155 GLN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 49 ASN x 49 ASN 1 49 ASN ** 1 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 115 GLN 3 49 ASN 4 49 ASN 5 115 GLN 6 155 GLN 7 49 ASN ** 8 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LB 94 ASN LC 49 ASN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LE 49 ASN LE 155 GLN LI 49 ASN LJ 115 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8726 moved from start: 0.1963 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 79080 Z= 0.199 Angle : 0.573 12.036 108504 Z= 0.265 Chirality : 0.047 0.423 14808 Planarity : 0.005 0.045 13248 Dihedral : 9.075 89.620 19220 Min Nonbonded Distance : 2.536 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 2.63 % Allowed : 12.88 % Favored : 84.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.46 (0.08), residues: 10008 helix: 3.08 (0.10), residues: 2304 sheet: 0.55 (0.09), residues: 3144 loop : 0.25 (0.09), residues: 4560 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.001 PHE I 142 TYR 0.015 0.001 TYRLA 154 ARG 0.008 0.001 ARG z 113 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1009 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 801 time to evaluate : 6.268 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 120 GLU cc_start: 0.8291 (mt-10) cc_final: 0.7953 (mt-10) REVERT: E 78 ILE cc_start: 0.9378 (OUTLIER) cc_final: 0.9171 (pt) REVERT: F 129 ASN cc_start: 0.8047 (p0) cc_final: 0.7724 (p0) REVERT: O 129 ASN cc_start: 0.8138 (p0) cc_final: 0.7873 (p0) REVERT: Q 71 ARG cc_start: 0.8073 (mmp-170) cc_final: 0.7392 (mmp-170) REVERT: R 129 ASN cc_start: 0.7998 (p0) cc_final: 0.7541 (p0) REVERT: S 120 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8200 (mt-10) REVERT: T 71 ARG cc_start: 0.8022 (mmp-170) cc_final: 0.7298 (mmp-170) REVERT: T 117 ILE cc_start: 0.8719 (OUTLIER) cc_final: 0.8509 (pt) REVERT: Z 71 ARG cc_start: 0.7999 (mmp-170) cc_final: 0.7481 (mmp-170) REVERT: a 129 ASN cc_start: 0.8265 (p0) cc_final: 0.7817 (p0) REVERT: c 81 LYS cc_start: 0.9251 (ttpt) cc_final: 0.8794 (ttpp) REVERT: e 103 ASN cc_start: 0.7264 (t0) cc_final: 0.7044 (t0) REVERT: e 120 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7949 (mt-10) REVERT: g 117 ILE cc_start: 0.8729 (OUTLIER) cc_final: 0.8491 (tp) REVERT: i 71 ARG cc_start: 0.8022 (mmp-170) cc_final: 0.7481 (mmp-170) REVERT: j 129 ASN cc_start: 0.8170 (p0) cc_final: 0.7893 (p0) REVERT: l 50 GLN cc_start: 0.8596 (tp40) cc_final: 0.8364 (mm-40) REVERT: m 129 ASN cc_start: 0.7979 (p0) cc_final: 0.7533 (p0) REVERT: n 155 GLN cc_start: 0.8824 (mm-40) cc_final: 0.8576 (mm-40) REVERT: o 71 ARG cc_start: 0.8115 (mmp-170) cc_final: 0.7417 (mmp-170) REVERT: p 49 ASN cc_start: 0.8471 (t0) cc_final: 0.8210 (t0) REVERT: r 71 ARG cc_start: 0.8102 (mmp-170) cc_final: 0.7450 (mmp-170) REVERT: s 49 ASN cc_start: 0.8342 (t0) cc_final: 0.8138 (t0) REVERT: s 71 ARG cc_start: 0.7421 (ptm160) cc_final: 0.7090 (ptm-80) REVERT: v 129 ASN cc_start: 0.7994 (p0) cc_final: 0.7625 (p0) REVERT: x 71 ARG cc_start: 0.8046 (mmp-170) cc_final: 0.7455 (mmp-170) REVERT: 3 71 ARG cc_start: 0.6998 (ptm160) cc_final: 0.6709 (ptt180) REVERT: 4 113 ARG cc_start: 0.8180 (tpp80) cc_final: 0.7953 (tpp-160) REVERT: 5 129 ASN cc_start: 0.8101 (p0) cc_final: 0.7762 (p0) REVERT: 7 120 GLU cc_start: 0.8498 (mm-30) cc_final: 0.8079 (mm-30) REVERT: 8 129 ASN cc_start: 0.8120 (p0) cc_final: 0.7628 (p0) REVERT: LC 31 ILE cc_start: 0.9235 (OUTLIER) cc_final: 0.8898 (mp) REVERT: LG 113 ARG cc_start: 0.8274 (ttm-80) cc_final: 0.8021 (ttm-80) REVERT: LG 129 ASN cc_start: 0.7828 (p0) cc_final: 0.7392 (p0) REVERT: LI 50 GLN cc_start: 0.8873 (tp40) cc_final: 0.8656 (mm-40) outliers start: 208 outliers final: 129 residues processed: 934 average time/residue: 0.9118 time to fit residues: 1346.9723 Evaluate side-chains 873 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 133 poor density : 740 time to evaluate : 5.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain D residue 85 THR Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 47 ILE Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 117 ILE Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 135 SER Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 117 ILE Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 85 THR Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 81 LYS Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain r residue 155 GLN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain w residue 80 VAL Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 6 residue 127 LYS Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 327 optimal weight: 1.9990 chunk 877 optimal weight: 0.3980 chunk 192 optimal weight: 2.9990 chunk 572 optimal weight: 0.9990 chunk 240 optimal weight: 0.9990 chunk 975 optimal weight: 0.9990 chunk 809 optimal weight: 2.9990 chunk 451 optimal weight: 0.9980 chunk 81 optimal weight: 3.9990 chunk 322 optimal weight: 0.7980 chunk 512 optimal weight: 3.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 50 GLN ** J 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN N 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 ASN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 54 GLN X 115 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 155 GLN Z 54 GLN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN ** g 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN ** m 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 155 GLN n 49 ASN p 115 GLN ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 49 ASN u 49 ASN ** u 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 49 ASN x 49 ASN 1 49 ASN 3 49 ASN 4 49 ASN 5 115 GLN 7 49 ASN 8 115 GLN ** 8 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LB 54 GLN LC 49 ASN LD 115 GLN LE 49 ASN ** LG 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LI 49 ASN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8728 moved from start: 0.2093 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 79080 Z= 0.217 Angle : 0.573 10.015 108504 Z= 0.265 Chirality : 0.047 0.605 14808 Planarity : 0.005 0.043 13248 Dihedral : 8.945 89.290 19220 Min Nonbonded Distance : 2.530 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.09 % Favored : 98.91 % Rotamer: Outliers : 2.46 % Allowed : 13.23 % Favored : 84.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.51 (0.08), residues: 10008 helix: 3.12 (0.10), residues: 2304 sheet: 0.59 (0.09), residues: 3120 loop : 0.29 (0.09), residues: 4584 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.001 PHE I 142 TYR 0.014 0.001 TYR v 154 ARG 0.008 0.001 ARG z 113 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 971 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 776 time to evaluate : 6.171 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8911 (tp40) cc_final: 0.8647 (tp40) REVERT: B 71 ARG cc_start: 0.8213 (mmp-170) cc_final: 0.7565 (mmp-170) REVERT: D 120 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7989 (mt-10) REVERT: F 71 ARG cc_start: 0.7687 (ptm160) cc_final: 0.7082 (ttp-170) REVERT: F 129 ASN cc_start: 0.8033 (p0) cc_final: 0.7704 (p0) REVERT: H 71 ARG cc_start: 0.8086 (mmp-170) cc_final: 0.7475 (mmp-170) REVERT: K 71 ARG cc_start: 0.8030 (mmp-170) cc_final: 0.7469 (mmp-170) REVERT: N 113 ARG cc_start: 0.8430 (mmm-85) cc_final: 0.8162 (tpp80) REVERT: O 129 ASN cc_start: 0.8148 (p0) cc_final: 0.7877 (p0) REVERT: R 129 ASN cc_start: 0.7958 (p0) cc_final: 0.7504 (p0) REVERT: S 120 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8162 (mt-10) REVERT: W 113 ARG cc_start: 0.8087 (tpp-160) cc_final: 0.7852 (mpp-170) REVERT: Z 71 ARG cc_start: 0.8006 (mmp-170) cc_final: 0.7490 (mmp-170) REVERT: Z 117 ILE cc_start: 0.8663 (OUTLIER) cc_final: 0.8416 (tt) REVERT: a 129 ASN cc_start: 0.8287 (p0) cc_final: 0.7842 (p0) REVERT: e 103 ASN cc_start: 0.7225 (t0) cc_final: 0.7006 (t0) REVERT: i 71 ARG cc_start: 0.8118 (mmp-170) cc_final: 0.7601 (mmp-170) REVERT: j 129 ASN cc_start: 0.8200 (p0) cc_final: 0.7925 (p0) REVERT: m 129 ASN cc_start: 0.7991 (p0) cc_final: 0.7545 (p0) REVERT: n 155 GLN cc_start: 0.8810 (mm-40) cc_final: 0.8527 (mm-40) REVERT: p 49 ASN cc_start: 0.8479 (t0) cc_final: 0.8197 (t0) REVERT: r 71 ARG cc_start: 0.8118 (mmp-170) cc_final: 0.7478 (mmp-170) REVERT: s 71 ARG cc_start: 0.7460 (ptm160) cc_final: 0.7223 (ptm-80) REVERT: v 129 ASN cc_start: 0.8103 (p0) cc_final: 0.7753 (p0) REVERT: 3 71 ARG cc_start: 0.7007 (ptm160) cc_final: 0.6756 (ptt180) REVERT: 5 129 ASN cc_start: 0.8110 (p0) cc_final: 0.7770 (p0) REVERT: 7 120 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8199 (mm-30) REVERT: 8 129 ASN cc_start: 0.8119 (p0) cc_final: 0.7629 (p0) REVERT: LC 31 ILE cc_start: 0.9243 (OUTLIER) cc_final: 0.8898 (mp) REVERT: LF 113 ARG cc_start: 0.8311 (tpp80) cc_final: 0.8105 (tpp-160) REVERT: LG 129 ASN cc_start: 0.7737 (p0) cc_final: 0.7329 (p0) outliers start: 195 outliers final: 139 residues processed: 896 average time/residue: 0.9459 time to fit residues: 1344.5468 Evaluate side-chains 873 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 732 time to evaluate : 6.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 86 THR Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 122 THR Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 115 GLN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 115 GLN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 85 THR Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 117 ILE Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 53 ILE Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 47 ILE Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain w residue 80 VAL Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 81 LYS Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 6 residue 127 LYS Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 54 GLN Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LB residue 109 ILE Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 71 ARG Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 940 optimal weight: 3.9990 chunk 109 optimal weight: 0.0030 chunk 555 optimal weight: 6.9990 chunk 712 optimal weight: 1.9990 chunk 551 optimal weight: 20.0000 chunk 820 optimal weight: 2.9990 chunk 544 optimal weight: 1.9990 chunk 971 optimal weight: 20.0000 chunk 608 optimal weight: 0.9990 chunk 592 optimal weight: 4.9990 chunk 448 optimal weight: 0.5980 overall best weight: 1.1196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN J 155 GLN K 49 ASN N 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 ASN U 115 GLN X 155 GLN Z 144 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN e 54 GLN ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN m 115 GLN m 155 GLN ** p 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 94 ASN r 49 ASN u 49 ASN w 49 ASN w 98 GLN x 49 ASN 1 49 ASN 2 50 GLN 3 49 ASN 4 49 ASN 4 155 GLN 5 115 GLN 7 49 ASN ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LC 49 ASN ** LD 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LE 49 ASN LI 49 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8739 moved from start: 0.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 79080 Z= 0.253 Angle : 0.581 10.677 108504 Z= 0.270 Chirality : 0.048 1.162 14808 Planarity : 0.005 0.043 13248 Dihedral : 8.894 89.835 19220 Min Nonbonded Distance : 2.482 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Rotamer: Outliers : 2.46 % Allowed : 13.12 % Favored : 84.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.51 (0.08), residues: 10008 helix: 3.13 (0.10), residues: 2304 sheet: 0.56 (0.09), residues: 3120 loop : 0.30 (0.09), residues: 4584 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.011 0.001 PHE u 39 TYR 0.016 0.001 TYRLA 154 ARG 0.008 0.001 ARG J 113 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 954 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 759 time to evaluate : 6.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8907 (tp40) cc_final: 0.8614 (tp40) REVERT: B 71 ARG cc_start: 0.8227 (mmp-170) cc_final: 0.7583 (mmp-170) REVERT: E 78 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9152 (pt) REVERT: F 129 ASN cc_start: 0.8049 (p0) cc_final: 0.7722 (p0) REVERT: H 71 ARG cc_start: 0.8051 (mmp-170) cc_final: 0.7414 (mmp-170) REVERT: K 71 ARG cc_start: 0.8005 (mmp-170) cc_final: 0.7428 (mmp-170) REVERT: N 113 ARG cc_start: 0.8422 (mmm-85) cc_final: 0.8170 (tpp80) REVERT: O 129 ASN cc_start: 0.8169 (p0) cc_final: 0.7912 (p0) REVERT: Q 71 ARG cc_start: 0.7985 (mmp-170) cc_final: 0.7264 (mmp-170) REVERT: R 129 ASN cc_start: 0.8003 (p0) cc_final: 0.7538 (p0) REVERT: S 120 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8158 (mt-10) REVERT: T 71 ARG cc_start: 0.7977 (mmp-170) cc_final: 0.7281 (mmp-170) REVERT: W 113 ARG cc_start: 0.8073 (tpp-160) cc_final: 0.7754 (mpp-170) REVERT: Z 71 ARG cc_start: 0.8012 (mmp-170) cc_final: 0.7495 (mmp-170) REVERT: Z 117 ILE cc_start: 0.8717 (OUTLIER) cc_final: 0.8492 (tt) REVERT: a 129 ASN cc_start: 0.8296 (p0) cc_final: 0.7858 (p0) REVERT: d 117 ILE cc_start: 0.8879 (OUTLIER) cc_final: 0.8625 (tp) REVERT: e 103 ASN cc_start: 0.7183 (t0) cc_final: 0.6957 (t0) REVERT: e 120 GLU cc_start: 0.8279 (mt-10) cc_final: 0.7919 (mt-10) REVERT: j 129 ASN cc_start: 0.8216 (p0) cc_final: 0.7945 (p0) REVERT: m 129 ASN cc_start: 0.8027 (p0) cc_final: 0.7583 (p0) REVERT: n 155 GLN cc_start: 0.8830 (mm-40) cc_final: 0.8585 (mm-40) REVERT: p 49 ASN cc_start: 0.8485 (t0) cc_final: 0.8204 (t0) REVERT: s 71 ARG cc_start: 0.7481 (ptm160) cc_final: 0.7247 (ptm-80) REVERT: v 129 ASN cc_start: 0.8109 (p0) cc_final: 0.7740 (p0) REVERT: x 71 ARG cc_start: 0.8124 (mmp-170) cc_final: 0.7366 (mmp-170) REVERT: 4 113 ARG cc_start: 0.8130 (tpp80) cc_final: 0.7920 (tpp-160) REVERT: 5 129 ASN cc_start: 0.8133 (p0) cc_final: 0.7793 (p0) REVERT: 7 120 GLU cc_start: 0.8553 (mm-30) cc_final: 0.8210 (mm-30) REVERT: 8 129 ASN cc_start: 0.8132 (p0) cc_final: 0.7650 (p0) REVERT: LC 31 ILE cc_start: 0.9258 (OUTLIER) cc_final: 0.8942 (mp) REVERT: LF 113 ARG cc_start: 0.8280 (tpp80) cc_final: 0.8069 (tpp-160) REVERT: LG 129 ASN cc_start: 0.7751 (p0) cc_final: 0.7346 (p0) outliers start: 195 outliers final: 148 residues processed: 878 average time/residue: 0.9146 time to fit residues: 1264.1890 Evaluate side-chains 870 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 718 time to evaluate : 6.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 109 ILE Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 65 THR Chi-restraints excluded: chain U residue 115 GLN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 85 THR Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 117 ILE Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain t residue 80 VAL Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain w residue 80 VAL Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 137 THR Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 6 residue 127 LYS Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 86 THR Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 109 ILE Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LE residue 109 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 71 ARG Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 601 optimal weight: 3.9990 chunk 387 optimal weight: 4.9990 chunk 580 optimal weight: 2.9990 chunk 292 optimal weight: 1.9990 chunk 190 optimal weight: 5.9990 chunk 188 optimal weight: 3.9990 chunk 617 optimal weight: 2.9990 chunk 661 optimal weight: 1.9990 chunk 480 optimal weight: 5.9990 chunk 90 optimal weight: 0.9980 chunk 763 optimal weight: 0.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 115 GLN ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN F 155 GLN ** G 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 49 ASN ** J 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN ** M 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 155 GLN Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 49 ASN T 115 GLN T 155 GLN Z 144 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN c 115 GLN ** g 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN ** k 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 49 ASN m 155 GLN p 115 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 49 ASN w 49 ASN w 98 GLN ** w 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 49 ASN x 115 GLN 1 49 ASN 3 49 ASN 4 49 ASN 5 115 GLN 6 50 GLN ** 6 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 49 ASN 8 115 GLN ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LC 49 ASN LC 54 GLN LD 115 GLN LE 49 ASN LE 155 GLN ** LG 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LI 49 ASN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8768 moved from start: 0.2290 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 79080 Z= 0.353 Angle : 0.609 10.080 108504 Z= 0.286 Chirality : 0.048 0.911 14808 Planarity : 0.005 0.046 13248 Dihedral : 9.002 106.447 19220 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 5.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 2.51 % Allowed : 13.33 % Favored : 84.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.35 (0.08), residues: 10008 helix: 3.04 (0.10), residues: 2304 sheet: 0.42 (0.09), residues: 3048 loop : 0.22 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.002 PHE u 39 TYR 0.031 0.001 TYR J 154 ARG 0.009 0.001 ARG V 113 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 921 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 722 time to evaluate : 6.103 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8936 (tp40) cc_final: 0.8639 (tp40) REVERT: B 71 ARG cc_start: 0.8229 (mmp-170) cc_final: 0.7637 (mmp-170) REVERT: D 120 GLU cc_start: 0.8294 (mt-10) cc_final: 0.7966 (mt-10) REVERT: F 129 ASN cc_start: 0.8043 (p0) cc_final: 0.7674 (p0) REVERT: H 71 ARG cc_start: 0.8088 (mmp-170) cc_final: 0.7452 (mmp-170) REVERT: N 71 ARG cc_start: 0.8012 (mmp-170) cc_final: 0.7285 (mmp-170) REVERT: N 113 ARG cc_start: 0.8442 (mmm-85) cc_final: 0.8196 (tpp80) REVERT: O 129 ASN cc_start: 0.8205 (p0) cc_final: 0.7937 (p0) REVERT: Q 71 ARG cc_start: 0.8010 (mmp-170) cc_final: 0.7285 (mmp-170) REVERT: R 129 ASN cc_start: 0.8166 (p0) cc_final: 0.7722 (p0) REVERT: S 120 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8139 (mt-10) REVERT: T 71 ARG cc_start: 0.8013 (mmp-170) cc_final: 0.7310 (mmp-170) REVERT: Z 117 ILE cc_start: 0.8767 (OUTLIER) cc_final: 0.8553 (tt) REVERT: a 129 ASN cc_start: 0.8345 (p0) cc_final: 0.7920 (p0) REVERT: c 81 LYS cc_start: 0.9267 (ttpt) cc_final: 0.8800 (ttpp) REVERT: d 117 ILE cc_start: 0.8904 (OUTLIER) cc_final: 0.8656 (tp) REVERT: e 73 ILE cc_start: 0.9061 (OUTLIER) cc_final: 0.8795 (mt) REVERT: e 103 ASN cc_start: 0.7244 (t0) cc_final: 0.7023 (t0) REVERT: e 120 GLU cc_start: 0.8315 (mt-10) cc_final: 0.7954 (mt-10) REVERT: j 129 ASN cc_start: 0.8256 (p0) cc_final: 0.7992 (p0) REVERT: m 117 ILE cc_start: 0.8794 (OUTLIER) cc_final: 0.8502 (tp) REVERT: m 129 ASN cc_start: 0.8065 (p0) cc_final: 0.7601 (p0) REVERT: n 155 GLN cc_start: 0.8859 (mm-40) cc_final: 0.8637 (mm-40) REVERT: p 49 ASN cc_start: 0.8543 (t0) cc_final: 0.8279 (t0) REVERT: s 71 ARG cc_start: 0.7554 (ptm160) cc_final: 0.7329 (ptm-80) REVERT: v 129 ASN cc_start: 0.8112 (p0) cc_final: 0.7744 (p0) REVERT: x 71 ARG cc_start: 0.8123 (mmp-170) cc_final: 0.7412 (mmp-170) REVERT: 4 113 ARG cc_start: 0.8203 (tpp80) cc_final: 0.7972 (tpp-160) REVERT: 5 129 ASN cc_start: 0.8137 (p0) cc_final: 0.7835 (p0) REVERT: 7 120 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8199 (mm-30) REVERT: 8 129 ASN cc_start: 0.8139 (p0) cc_final: 0.7670 (p0) REVERT: LC 31 ILE cc_start: 0.9281 (OUTLIER) cc_final: 0.8965 (mp) REVERT: LG 129 ASN cc_start: 0.7755 (p0) cc_final: 0.7314 (p0) outliers start: 199 outliers final: 153 residues processed: 845 average time/residue: 0.9106 time to fit residues: 1211.1105 Evaluate side-chains 843 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 685 time to evaluate : 6.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 103 ASN Chi-restraints excluded: chain A residue 127 LYS Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 127 LYS Chi-restraints excluded: chain P residue 155 GLN Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 144 ASN Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Y residue 109 ILE Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 117 ILE Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain e residue 73 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 53 ILE Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 137 THR Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 53 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 117 ILE Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 109 ILE Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 65 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 73 ILE Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain t residue 80 VAL Chi-restraints excluded: chain t residue 109 ILE Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain w residue 80 VAL Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 144 ASN Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 3 residue 109 ILE Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 137 THR Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 6 residue 127 LYS Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 86 THR Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 109 ILE Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 53 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 139 THR Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LE residue 109 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 71 ARG Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 883 optimal weight: 0.9980 chunk 930 optimal weight: 0.5980 chunk 849 optimal weight: 0.9990 chunk 905 optimal weight: 0.6980 chunk 544 optimal weight: 1.9990 chunk 394 optimal weight: 2.9990 chunk 710 optimal weight: 1.9990 chunk 277 optimal weight: 0.0370 chunk 818 optimal weight: 2.9990 chunk 856 optimal weight: 0.9990 chunk 902 optimal weight: 0.9980 overall best weight: 0.6658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 49 ASN F 155 GLN G 54 GLN H 49 ASN ** I 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 50 GLN ** J 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 49 ASN N 49 ASN P 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 115 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 144 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 94 ASN c 49 ASN ** g 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN k 54 GLN l 49 ASN m 155 GLN p 115 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 115 GLN u 49 ASN w 49 ASN ** w 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 49 ASN 1 49 ASN 3 49 ASN 3 50 GLN 4 49 ASN 5 115 GLN 6 50 GLN ** 6 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 49 ASN ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LC 49 ASN LD 115 GLN LI 49 ASN Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8730 moved from start: 0.2392 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 79080 Z= 0.202 Angle : 0.578 9.980 108504 Z= 0.266 Chirality : 0.049 1.104 14808 Planarity : 0.005 0.043 13248 Dihedral : 8.921 111.331 19220 Min Nonbonded Distance : 2.528 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.28 % Favored : 98.72 % Rotamer: Outliers : 2.23 % Allowed : 13.54 % Favored : 84.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.49 (0.08), residues: 10008 helix: 3.15 (0.10), residues: 2304 sheet: 0.49 (0.09), residues: 3120 loop : 0.31 (0.09), residues: 4584 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.010 0.001 PHE I 142 TYR 0.046 0.001 TYR P 154 ARG 0.010 0.001 ARG V 113 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 945 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 768 time to evaluate : 6.173 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8902 (tp40) cc_final: 0.8620 (tp40) REVERT: D 120 GLU cc_start: 0.8283 (mt-10) cc_final: 0.7951 (mt-10) REVERT: E 78 ILE cc_start: 0.9356 (OUTLIER) cc_final: 0.9092 (pt) REVERT: F 129 ASN cc_start: 0.8060 (p0) cc_final: 0.7708 (p0) REVERT: H 71 ARG cc_start: 0.8068 (mmp-170) cc_final: 0.7434 (mmp-170) REVERT: K 71 ARG cc_start: 0.7922 (mmp-170) cc_final: 0.7354 (mmp-170) REVERT: O 129 ASN cc_start: 0.8097 (p0) cc_final: 0.7841 (p0) REVERT: Q 71 ARG cc_start: 0.8009 (mmp-170) cc_final: 0.7275 (mmp-170) REVERT: Q 120 GLU cc_start: 0.8556 (mm-30) cc_final: 0.8316 (mm-30) REVERT: R 129 ASN cc_start: 0.8165 (p0) cc_final: 0.7734 (p0) REVERT: S 120 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8136 (mt-10) REVERT: T 71 ARG cc_start: 0.8001 (mmp-170) cc_final: 0.7317 (mmp-170) REVERT: U 49 ASN cc_start: 0.8459 (t0) cc_final: 0.8197 (t0) REVERT: Z 71 ARG cc_start: 0.8041 (mmp-170) cc_final: 0.7530 (mmp-170) REVERT: Z 117 ILE cc_start: 0.8743 (OUTLIER) cc_final: 0.8540 (tt) REVERT: a 71 ARG cc_start: 0.7403 (ptm160) cc_final: 0.7130 (ttp-170) REVERT: a 129 ASN cc_start: 0.8310 (p0) cc_final: 0.7869 (p0) REVERT: d 117 ILE cc_start: 0.8850 (OUTLIER) cc_final: 0.8603 (tp) REVERT: e 103 ASN cc_start: 0.7149 (t0) cc_final: 0.6874 (t0) REVERT: e 120 GLU cc_start: 0.8288 (mt-10) cc_final: 0.7914 (mt-10) REVERT: g 117 ILE cc_start: 0.8760 (OUTLIER) cc_final: 0.8541 (tp) REVERT: j 129 ASN cc_start: 0.8229 (p0) cc_final: 0.7974 (p0) REVERT: m 117 ILE cc_start: 0.8746 (OUTLIER) cc_final: 0.8452 (tp) REVERT: m 129 ASN cc_start: 0.8011 (p0) cc_final: 0.7540 (p0) REVERT: n 155 GLN cc_start: 0.8797 (mm-40) cc_final: 0.8565 (mm-40) REVERT: p 49 ASN cc_start: 0.8487 (t0) cc_final: 0.8219 (t0) REVERT: q 127 LYS cc_start: 0.8537 (OUTLIER) cc_final: 0.8280 (tptm) REVERT: v 129 ASN cc_start: 0.8109 (p0) cc_final: 0.7775 (p0) REVERT: x 71 ARG cc_start: 0.8084 (mmp-170) cc_final: 0.7382 (mmp-170) REVERT: 4 113 ARG cc_start: 0.8152 (tpp80) cc_final: 0.7799 (tpp-160) REVERT: 5 129 ASN cc_start: 0.8111 (p0) cc_final: 0.7806 (p0) REVERT: 7 120 GLU cc_start: 0.8562 (mm-30) cc_final: 0.8203 (mm-30) REVERT: 8 129 ASN cc_start: 0.8148 (p0) cc_final: 0.7661 (p0) REVERT: 0 137 THR cc_start: 0.9477 (OUTLIER) cc_final: 0.9262 (t) REVERT: LC 31 ILE cc_start: 0.9250 (OUTLIER) cc_final: 0.8926 (mp) REVERT: LG 129 ASN cc_start: 0.7757 (p0) cc_final: 0.7343 (p0) outliers start: 177 outliers final: 142 residues processed: 870 average time/residue: 0.9393 time to fit residues: 1291.2914 Evaluate side-chains 868 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 718 time to evaluate : 6.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 103 ASN Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain E residue 78 ILE Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain J residue 103 ASN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 53 ILE Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 115 GLN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 117 ILE Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 117 ILE Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 53 ILE Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain g residue 117 ILE Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 47 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 137 THR Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 53 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 78 ILE Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 117 ILE Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 65 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain t residue 80 VAL Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain w residue 80 VAL Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain x residue 78 ILE Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 86 THR Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 117 ILE Chi-restraints excluded: chain 0 residue 137 THR Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 139 THR Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LH residue 71 ARG Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 594 optimal weight: 1.9990 chunk 957 optimal weight: 4.9990 chunk 584 optimal weight: 3.9990 chunk 454 optimal weight: 0.9990 chunk 665 optimal weight: 2.9990 chunk 1004 optimal weight: 3.9990 chunk 924 optimal weight: 2.9990 chunk 799 optimal weight: 1.9990 chunk 83 optimal weight: 1.9990 chunk 617 optimal weight: 0.9980 chunk 490 optimal weight: 1.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 155 GLN ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 155 GLN H 49 ASN ** I 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 155 GLN K 49 ASN ** M 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 ASN P 49 ASN ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 155 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 115 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 144 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN ** g 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN m 155 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 49 ASN u 49 ASN w 49 ASN ** w 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 49 ASN 1 49 ASN 3 49 ASN 4 49 ASN 4 155 GLN 5 115 GLN 6 50 GLN ** 6 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 49 ASN ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LC 49 ASN LD 115 GLN LE 49 ASN LI 49 ASN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8763 moved from start: 0.2444 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 79080 Z= 0.325 Angle : 0.604 10.074 108504 Z= 0.283 Chirality : 0.048 0.881 14808 Planarity : 0.005 0.044 13248 Dihedral : 8.887 106.828 19220 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 5.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 2.21 % Allowed : 13.64 % Favored : 84.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.37 (0.08), residues: 10008 helix: 3.09 (0.10), residues: 2304 sheet: 0.39 (0.09), residues: 3048 loop : 0.23 (0.09), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.013 0.002 PHE u 39 TYR 0.020 0.001 TYR v 154 ARG 0.010 0.001 ARG V 113 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20016 Ramachandran restraints generated. 10008 Oldfield, 0 Emsley, 10008 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 892 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 717 time to evaluate : 6.043 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 50 GLN cc_start: 0.8920 (tp40) cc_final: 0.8636 (tp40) REVERT: B 71 ARG cc_start: 0.8201 (mmp-170) cc_final: 0.7583 (mmp-170) REVERT: C 71 ARG cc_start: 0.7203 (ttp-170) cc_final: 0.6871 (ttp-170) REVERT: D 120 GLU cc_start: 0.8293 (mt-10) cc_final: 0.7953 (mt-10) REVERT: F 129 ASN cc_start: 0.8051 (p0) cc_final: 0.7682 (p0) REVERT: G 71 ARG cc_start: 0.6945 (OUTLIER) cc_final: 0.6570 (ptt180) REVERT: K 71 ARG cc_start: 0.8014 (mmp-170) cc_final: 0.7464 (mmp-170) REVERT: N 71 ARG cc_start: 0.8049 (mmp-170) cc_final: 0.7375 (mmp-170) REVERT: O 129 ASN cc_start: 0.8137 (p0) cc_final: 0.7873 (p0) REVERT: Q 71 ARG cc_start: 0.8013 (mmp-170) cc_final: 0.7264 (mmp-170) REVERT: R 129 ASN cc_start: 0.8199 (p0) cc_final: 0.7779 (p0) REVERT: S 120 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8144 (mt-10) REVERT: T 71 ARG cc_start: 0.8014 (mmp-170) cc_final: 0.7315 (mmp-170) REVERT: Z 71 ARG cc_start: 0.8076 (mmp-170) cc_final: 0.7591 (mmp-170) REVERT: a 129 ASN cc_start: 0.8353 (p0) cc_final: 0.7932 (p0) REVERT: c 81 LYS cc_start: 0.9269 (ttpt) cc_final: 0.8811 (ttpp) REVERT: d 117 ILE cc_start: 0.8882 (OUTLIER) cc_final: 0.8638 (tp) REVERT: e 73 ILE cc_start: 0.9003 (OUTLIER) cc_final: 0.8718 (mt) REVERT: e 103 ASN cc_start: 0.7208 (t0) cc_final: 0.6969 (t0) REVERT: e 120 GLU cc_start: 0.8326 (mt-10) cc_final: 0.7948 (mt-10) REVERT: j 129 ASN cc_start: 0.8270 (p0) cc_final: 0.8012 (p0) REVERT: m 117 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8516 (tp) REVERT: m 129 ASN cc_start: 0.8030 (p0) cc_final: 0.7553 (p0) REVERT: p 49 ASN cc_start: 0.8505 (t0) cc_final: 0.8263 (t0) REVERT: q 127 LYS cc_start: 0.8563 (OUTLIER) cc_final: 0.8316 (tptm) REVERT: v 129 ASN cc_start: 0.8114 (p0) cc_final: 0.7755 (p0) REVERT: x 71 ARG cc_start: 0.8074 (mmp-170) cc_final: 0.7365 (mmp-170) REVERT: 4 113 ARG cc_start: 0.8163 (tpp80) cc_final: 0.7798 (tpp-160) REVERT: 5 129 ASN cc_start: 0.8125 (p0) cc_final: 0.7814 (p0) REVERT: 7 120 GLU cc_start: 0.8570 (mm-30) cc_final: 0.8206 (mm-30) REVERT: 8 129 ASN cc_start: 0.8157 (p0) cc_final: 0.7684 (p0) REVERT: 0 137 THR cc_start: 0.9488 (OUTLIER) cc_final: 0.9275 (t) REVERT: LC 31 ILE cc_start: 0.9285 (OUTLIER) cc_final: 0.8956 (mp) REVERT: LG 129 ASN cc_start: 0.7769 (p0) cc_final: 0.7355 (p0) REVERT: LI 127 LYS cc_start: 0.8765 (tptm) cc_final: 0.8564 (tptp) outliers start: 175 outliers final: 150 residues processed: 822 average time/residue: 0.9002 time to fit residues: 1158.5199 Evaluate side-chains 850 residues out of total 7920 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 693 time to evaluate : 5.959 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 103 ASN Chi-restraints excluded: chain B residue 44 ILE Chi-restraints excluded: chain B residue 47 ILE Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain B residue 78 ILE Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain C residue 144 ASN Chi-restraints excluded: chain D residue 109 ILE Chi-restraints excluded: chain E residue 53 ILE Chi-restraints excluded: chain E residue 56 LEU Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 135 SER Chi-restraints excluded: chain F residue 144 ASN Chi-restraints excluded: chain G residue 71 ARG Chi-restraints excluded: chain G residue 80 VAL Chi-restraints excluded: chain H residue 53 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 144 ASN Chi-restraints excluded: chain I residue 144 ASN Chi-restraints excluded: chain J residue 54 GLN Chi-restraints excluded: chain J residue 103 ASN Chi-restraints excluded: chain J residue 155 GLN Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 81 LYS Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain K residue 144 ASN Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain M residue 109 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 144 ASN Chi-restraints excluded: chain O residue 86 THR Chi-restraints excluded: chain O residue 135 SER Chi-restraints excluded: chain P residue 53 ILE Chi-restraints excluded: chain Q residue 47 ILE Chi-restraints excluded: chain Q residue 53 ILE Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain R residue 43 LEU Chi-restraints excluded: chain R residue 144 ASN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 144 ASN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 109 ILE Chi-restraints excluded: chain W residue 53 ILE Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain X residue 73 ILE Chi-restraints excluded: chain X residue 115 GLN Chi-restraints excluded: chain X residue 144 ASN Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain Z residue 144 ASN Chi-restraints excluded: chain a residue 43 LEU Chi-restraints excluded: chain a residue 144 ASN Chi-restraints excluded: chain c residue 47 ILE Chi-restraints excluded: chain c residue 53 ILE Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 144 ASN Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 80 VAL Chi-restraints excluded: chain d residue 117 ILE Chi-restraints excluded: chain e residue 73 ILE Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 121 VAL Chi-restraints excluded: chain f residue 144 ASN Chi-restraints excluded: chain g residue 53 ILE Chi-restraints excluded: chain g residue 80 VAL Chi-restraints excluded: chain h residue 109 ILE Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 137 THR Chi-restraints excluded: chain i residue 144 ASN Chi-restraints excluded: chain j residue 16 LEU Chi-restraints excluded: chain j residue 135 SER Chi-restraints excluded: chain k residue 109 ILE Chi-restraints excluded: chain l residue 47 ILE Chi-restraints excluded: chain l residue 53 ILE Chi-restraints excluded: chain l residue 56 LEU Chi-restraints excluded: chain l residue 144 ASN Chi-restraints excluded: chain m residue 43 LEU Chi-restraints excluded: chain m residue 78 ILE Chi-restraints excluded: chain m residue 80 VAL Chi-restraints excluded: chain m residue 117 ILE Chi-restraints excluded: chain m residue 144 ASN Chi-restraints excluded: chain n residue 127 LYS Chi-restraints excluded: chain o residue 53 ILE Chi-restraints excluded: chain o residue 56 LEU Chi-restraints excluded: chain o residue 73 ILE Chi-restraints excluded: chain o residue 144 ASN Chi-restraints excluded: chain p residue 65 THR Chi-restraints excluded: chain p residue 80 VAL Chi-restraints excluded: chain p residue 144 ASN Chi-restraints excluded: chain q residue 53 ILE Chi-restraints excluded: chain q residue 127 LYS Chi-restraints excluded: chain r residue 44 ILE Chi-restraints excluded: chain r residue 56 LEU Chi-restraints excluded: chain r residue 139 THR Chi-restraints excluded: chain r residue 144 ASN Chi-restraints excluded: chain s residue 144 ASN Chi-restraints excluded: chain t residue 80 VAL Chi-restraints excluded: chain u residue 47 ILE Chi-restraints excluded: chain u residue 56 LEU Chi-restraints excluded: chain u residue 81 LYS Chi-restraints excluded: chain u residue 121 VAL Chi-restraints excluded: chain v residue 43 LEU Chi-restraints excluded: chain v residue 135 SER Chi-restraints excluded: chain v residue 144 ASN Chi-restraints excluded: chain w residue 80 VAL Chi-restraints excluded: chain x residue 56 LEU Chi-restraints excluded: chain y residue 80 VAL Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain 1 residue 47 ILE Chi-restraints excluded: chain 1 residue 56 LEU Chi-restraints excluded: chain 1 residue 144 ASN Chi-restraints excluded: chain 2 residue 144 ASN Chi-restraints excluded: chain 4 residue 47 ILE Chi-restraints excluded: chain 4 residue 56 LEU Chi-restraints excluded: chain 4 residue 144 ASN Chi-restraints excluded: chain 5 residue 16 LEU Chi-restraints excluded: chain 5 residue 135 SER Chi-restraints excluded: chain 7 residue 53 ILE Chi-restraints excluded: chain 7 residue 56 LEU Chi-restraints excluded: chain 7 residue 121 VAL Chi-restraints excluded: chain 8 residue 43 LEU Chi-restraints excluded: chain 8 residue 65 THR Chi-restraints excluded: chain 8 residue 86 THR Chi-restraints excluded: chain 0 residue 47 ILE Chi-restraints excluded: chain 0 residue 56 LEU Chi-restraints excluded: chain 0 residue 137 THR Chi-restraints excluded: chain 0 residue 144 ASN Chi-restraints excluded: chain LA residue 53 ILE Chi-restraints excluded: chain LA residue 65 THR Chi-restraints excluded: chain LB residue 43 LEU Chi-restraints excluded: chain LB residue 105 THR Chi-restraints excluded: chain LC residue 31 ILE Chi-restraints excluded: chain LC residue 53 ILE Chi-restraints excluded: chain LC residue 56 LEU Chi-restraints excluded: chain LC residue 121 VAL Chi-restraints excluded: chain LC residue 139 THR Chi-restraints excluded: chain LC residue 144 ASN Chi-restraints excluded: chain LD residue 115 GLN Chi-restraints excluded: chain LE residue 109 ILE Chi-restraints excluded: chain LF residue 53 ILE Chi-restraints excluded: chain LF residue 56 LEU Chi-restraints excluded: chain LF residue 117 ILE Chi-restraints excluded: chain LF residue 121 VAL Chi-restraints excluded: chain LG residue 144 ASN Chi-restraints excluded: chain LH residue 53 ILE Chi-restraints excluded: chain LI residue 47 ILE Chi-restraints excluded: chain LI residue 56 LEU Chi-restraints excluded: chain LI residue 117 ILE Chi-restraints excluded: chain LI residue 121 VAL Chi-restraints excluded: chain LI residue 122 THR Chi-restraints excluded: chain LI residue 144 ASN Chi-restraints excluded: chain LJ residue 53 ILE Chi-restraints excluded: chain LJ residue 80 VAL Chi-restraints excluded: chain LJ residue 144 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 635 optimal weight: 1.9990 chunk 851 optimal weight: 0.0870 chunk 244 optimal weight: 0.9980 chunk 737 optimal weight: 0.0570 chunk 118 optimal weight: 1.9990 chunk 222 optimal weight: 2.9990 chunk 800 optimal weight: 0.9990 chunk 335 optimal weight: 0.9980 chunk 822 optimal weight: 5.9990 chunk 101 optimal weight: 4.9990 chunk 147 optimal weight: 0.9980 overall best weight: 0.6276 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 49 ASN ** A 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 49 ASN ** I 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 50 GLN J 155 GLN K 49 ASN N 49 ASN ** O 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 ASN ** R 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 115 GLN ** X 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 144 ASN ** a 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 49 ASN ** g 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 49 ASN m 155 GLN ** q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 49 ASN w 49 ASN x 49 ASN 3 49 ASN 4 49 ASN 4 155 GLN ** 5 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 155 GLN 7 49 ASN ** 9 155 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 49 ASN LB 50 GLN LC 49 ASN LD 115 GLN LE 49 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3355 r_free = 0.3355 target = 0.092567 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.070644 restraints weight = 122723.625| |-----------------------------------------------------------------------------| r_work (start): 0.2940 rms_B_bonded: 2.41 r_work: 0.2806 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.2637 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.2637 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8787 moved from start: 0.2498 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 79080 Z= 0.200 Angle : 0.578 10.040 108504 Z= 0.268 Chirality : 0.048 0.802 14808 Planarity : 0.005 0.048 13248 Dihedral : 8.698 89.566 19218 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 2.12 % Allowed : 13.83 % Favored : 84.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.47 (0.08), residues: 10008 helix: 3.14 (0.10), residues: 2304 sheet: 0.46 (0.09), residues: 3120 loop : 0.31 (0.09), residues: 4584 Max deviation from planes: Type MaxDev MeanDev LineInFile PHE 0.009 0.001 PHE I 142 TYR 0.028 0.001 TYRLA 154 ARG 0.011 0.001 ARG G 113 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 20811.16 seconds wall clock time: 363 minutes 21.55 seconds (21801.55 seconds total)