Starting phenix.real_space_refine on Sun Feb 18 22:13:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8t_22095/02_2024/6x8t_22095.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8t_22095/02_2024/6x8t_22095.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8t_22095/02_2024/6x8t_22095.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8t_22095/02_2024/6x8t_22095.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8t_22095/02_2024/6x8t_22095.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6x8t_22095/02_2024/6x8t_22095.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.006 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 300 5.16 5 C 84960 2.51 5 N 23880 2.21 5 O 24300 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 11": "NH1" <-> "NH2" Residue "A ARG 29": "NH1" <-> "NH2" Residue "A ARG 136": "NH1" <-> "NH2" Residue "A ARG 234": "NH1" <-> "NH2" Residue "B ARG 11": "NH1" <-> "NH2" Residue "B ARG 29": "NH1" <-> "NH2" Residue "B ARG 136": "NH1" <-> "NH2" Residue "B ARG 234": "NH1" <-> "NH2" Residue "C ARG 11": "NH1" <-> "NH2" Residue "C ARG 29": "NH1" <-> "NH2" Residue "C ARG 136": "NH1" <-> "NH2" Residue "C ARG 234": "NH1" <-> "NH2" Residue "D ARG 11": "NH1" <-> "NH2" Residue "D ARG 29": "NH1" <-> "NH2" Residue "D ARG 136": "NH1" <-> "NH2" Residue "D ARG 234": "NH1" <-> "NH2" Residue "E ARG 11": "NH1" <-> "NH2" Residue "E ARG 29": "NH1" <-> "NH2" Residue "E ARG 136": "NH1" <-> "NH2" Residue "E ARG 234": "NH1" <-> "NH2" Residue "F ARG 11": "NH1" <-> "NH2" Residue "F ARG 29": "NH1" <-> "NH2" Residue "F ARG 136": "NH1" <-> "NH2" Residue "F ARG 234": "NH1" <-> "NH2" Residue "G ARG 11": "NH1" <-> "NH2" Residue "G ARG 29": "NH1" <-> "NH2" Residue "G ARG 136": "NH1" <-> "NH2" Residue "G ARG 234": "NH1" <-> "NH2" Residue "H ARG 11": "NH1" <-> "NH2" Residue "H ARG 29": "NH1" <-> "NH2" Residue "H ARG 136": "NH1" <-> "NH2" Residue "H ARG 234": "NH1" <-> "NH2" Residue "I ARG 11": "NH1" <-> "NH2" Residue "I ARG 29": "NH1" <-> "NH2" Residue "I ARG 136": "NH1" <-> "NH2" Residue "I ARG 234": "NH1" <-> "NH2" Residue "J ARG 11": "NH1" <-> "NH2" Residue "J ARG 29": "NH1" <-> "NH2" Residue "J ARG 136": "NH1" <-> "NH2" Residue "J ARG 234": "NH1" <-> "NH2" Residue "K ARG 11": "NH1" <-> "NH2" Residue "K ARG 29": "NH1" <-> "NH2" Residue "K ARG 136": "NH1" <-> "NH2" Residue "K ARG 234": "NH1" <-> "NH2" Residue "L ARG 11": "NH1" <-> "NH2" Residue "L ARG 29": "NH1" <-> "NH2" Residue "L ARG 136": "NH1" <-> "NH2" Residue "L ARG 234": "NH1" <-> "NH2" Residue "M ARG 11": "NH1" <-> "NH2" Residue "M ARG 29": "NH1" <-> "NH2" Residue "M ARG 136": "NH1" <-> "NH2" Residue "M ARG 234": "NH1" <-> "NH2" Residue "N ARG 11": "NH1" <-> "NH2" Residue "N ARG 29": "NH1" <-> "NH2" Residue "N ARG 136": "NH1" <-> "NH2" Residue "N ARG 234": "NH1" <-> "NH2" Residue "O ARG 11": "NH1" <-> "NH2" Residue "O ARG 29": "NH1" <-> "NH2" Residue "O ARG 136": "NH1" <-> "NH2" Residue "O ARG 234": "NH1" <-> "NH2" Residue "P ARG 11": "NH1" <-> "NH2" Residue "P ARG 29": "NH1" <-> "NH2" Residue "P ARG 136": "NH1" <-> "NH2" Residue "P ARG 234": "NH1" <-> "NH2" Residue "Q ARG 11": "NH1" <-> "NH2" Residue "Q ARG 29": "NH1" <-> "NH2" Residue "Q ARG 136": "NH1" <-> "NH2" Residue "Q ARG 234": "NH1" <-> "NH2" Residue "R ARG 11": "NH1" <-> "NH2" Residue "R ARG 29": "NH1" <-> "NH2" Residue "R ARG 136": "NH1" <-> "NH2" Residue "R ARG 234": "NH1" <-> "NH2" Residue "S ARG 11": "NH1" <-> "NH2" Residue "S ARG 29": "NH1" <-> "NH2" Residue "S ARG 136": "NH1" <-> "NH2" Residue "S ARG 234": "NH1" <-> "NH2" Residue "T ARG 11": "NH1" <-> "NH2" Residue "T ARG 29": "NH1" <-> "NH2" Residue "T ARG 136": "NH1" <-> "NH2" Residue "T ARG 234": "NH1" <-> "NH2" Residue "U ARG 11": "NH1" <-> "NH2" Residue "U ARG 29": "NH1" <-> "NH2" Residue "U ARG 136": "NH1" <-> "NH2" Residue "U ARG 234": "NH1" <-> "NH2" Residue "V ARG 11": "NH1" <-> "NH2" Residue "V ARG 29": "NH1" <-> "NH2" Residue "V ARG 136": "NH1" <-> "NH2" Residue "V ARG 234": "NH1" <-> "NH2" Residue "W ARG 11": "NH1" <-> "NH2" Residue "W ARG 29": "NH1" <-> "NH2" Residue "W ARG 136": "NH1" <-> "NH2" Residue "W ARG 234": "NH1" <-> "NH2" Residue "X ARG 11": "NH1" <-> "NH2" Residue "X ARG 29": "NH1" <-> "NH2" Residue "X ARG 136": "NH1" <-> "NH2" Residue "X ARG 234": "NH1" <-> "NH2" Residue "Y ARG 11": "NH1" <-> "NH2" Residue "Y ARG 29": "NH1" <-> "NH2" Residue "Y ARG 136": "NH1" <-> "NH2" Residue "Y ARG 234": "NH1" <-> "NH2" Residue "Z ARG 11": "NH1" <-> "NH2" Residue "Z ARG 29": "NH1" <-> "NH2" Residue "Z ARG 136": "NH1" <-> "NH2" Residue "Z ARG 234": "NH1" <-> "NH2" Residue "0 ARG 11": "NH1" <-> "NH2" Residue "0 ARG 29": "NH1" <-> "NH2" Residue "0 ARG 136": "NH1" <-> "NH2" Residue "0 ARG 234": "NH1" <-> "NH2" Residue "1 ARG 11": "NH1" <-> "NH2" Residue "1 ARG 29": "NH1" <-> "NH2" Residue "1 ARG 136": "NH1" <-> "NH2" Residue "1 ARG 234": "NH1" <-> "NH2" Residue "2 ARG 11": "NH1" <-> "NH2" Residue "2 ARG 29": "NH1" <-> "NH2" Residue "2 ARG 136": "NH1" <-> "NH2" Residue "2 ARG 234": "NH1" <-> "NH2" Residue "3 ARG 11": "NH1" <-> "NH2" Residue "3 ARG 29": "NH1" <-> "NH2" Residue "3 ARG 136": "NH1" <-> "NH2" Residue "3 ARG 234": "NH1" <-> "NH2" Residue "4 ARG 11": "NH1" <-> "NH2" Residue "4 ARG 29": "NH1" <-> "NH2" Residue "4 ARG 136": "NH1" <-> "NH2" Residue "4 ARG 234": "NH1" <-> "NH2" Residue "5 ARG 11": "NH1" <-> "NH2" Residue "5 ARG 29": "NH1" <-> "NH2" Residue "5 ARG 136": "NH1" <-> "NH2" Residue "5 ARG 234": "NH1" <-> "NH2" Residue "6 ARG 11": "NH1" <-> "NH2" Residue "6 ARG 29": "NH1" <-> "NH2" Residue "6 ARG 136": "NH1" <-> "NH2" Residue "6 ARG 234": "NH1" <-> "NH2" Residue "7 ARG 11": "NH1" <-> "NH2" Residue "7 ARG 29": "NH1" <-> "NH2" Residue "7 ARG 136": "NH1" <-> "NH2" Residue "7 ARG 234": "NH1" <-> "NH2" Residue "8 ARG 11": "NH1" <-> "NH2" Residue "8 ARG 29": "NH1" <-> "NH2" Residue "8 ARG 136": "NH1" <-> "NH2" Residue "8 ARG 234": "NH1" <-> "NH2" Residue "9 ARG 11": "NH1" <-> "NH2" Residue "9 ARG 29": "NH1" <-> "NH2" Residue "9 ARG 136": "NH1" <-> "NH2" Residue "9 ARG 234": "NH1" <-> "NH2" Residue "a ARG 11": "NH1" <-> "NH2" Residue "a ARG 29": "NH1" <-> "NH2" Residue "a ARG 136": "NH1" <-> "NH2" Residue "a ARG 234": "NH1" <-> "NH2" Residue "b ARG 11": "NH1" <-> "NH2" Residue "b ARG 29": "NH1" <-> "NH2" Residue "b ARG 136": "NH1" <-> "NH2" Residue "b ARG 234": "NH1" <-> "NH2" Residue "c ARG 11": "NH1" <-> "NH2" Residue "c ARG 29": "NH1" <-> "NH2" Residue "c ARG 136": "NH1" <-> "NH2" Residue "c ARG 234": "NH1" <-> "NH2" Residue "d ARG 11": "NH1" <-> "NH2" Residue "d ARG 29": "NH1" <-> "NH2" Residue "d ARG 136": "NH1" <-> "NH2" Residue "d ARG 234": "NH1" <-> "NH2" Residue "e ARG 11": "NH1" <-> "NH2" Residue "e ARG 29": "NH1" <-> "NH2" Residue "e ARG 136": "NH1" <-> "NH2" Residue "e ARG 234": "NH1" <-> "NH2" Residue "f ARG 11": "NH1" <-> "NH2" Residue "f ARG 29": "NH1" <-> "NH2" Residue "f ARG 136": "NH1" <-> "NH2" Residue "f ARG 234": "NH1" <-> "NH2" Residue "g ARG 11": "NH1" <-> "NH2" Residue "g ARG 29": "NH1" <-> "NH2" Residue "g ARG 136": "NH1" <-> "NH2" Residue "g ARG 234": "NH1" <-> "NH2" Residue "h ARG 11": "NH1" <-> "NH2" Residue "h ARG 29": "NH1" <-> "NH2" Residue "h ARG 136": "NH1" <-> "NH2" Residue "h ARG 234": "NH1" <-> "NH2" Residue "i ARG 11": "NH1" <-> "NH2" Residue "i ARG 29": "NH1" <-> "NH2" Residue "i ARG 136": "NH1" <-> "NH2" Residue "i ARG 234": "NH1" <-> "NH2" Residue "j ARG 11": "NH1" <-> "NH2" Residue "j ARG 29": "NH1" <-> "NH2" Residue "j ARG 136": "NH1" <-> "NH2" Residue "j ARG 234": "NH1" <-> "NH2" Residue "k ARG 11": "NH1" <-> "NH2" Residue "k ARG 29": "NH1" <-> "NH2" Residue "k ARG 136": "NH1" <-> "NH2" Residue "k ARG 234": "NH1" <-> "NH2" Residue "l ARG 11": "NH1" <-> "NH2" Residue "l ARG 29": "NH1" <-> "NH2" Residue "l ARG 136": "NH1" <-> "NH2" Residue "l ARG 234": "NH1" <-> "NH2" Residue "m ARG 11": "NH1" <-> "NH2" Residue "m ARG 29": "NH1" <-> "NH2" Residue "m ARG 136": "NH1" <-> "NH2" Residue "m ARG 234": "NH1" <-> "NH2" Residue "n ARG 11": "NH1" <-> "NH2" Residue "n ARG 29": "NH1" <-> "NH2" Residue "n ARG 136": "NH1" <-> "NH2" Residue "n ARG 234": "NH1" <-> "NH2" Residue "o ARG 11": "NH1" <-> "NH2" Residue "o ARG 29": "NH1" <-> "NH2" Residue "o ARG 136": "NH1" <-> "NH2" Residue "o ARG 234": "NH1" <-> "NH2" Residue "p ARG 11": "NH1" <-> "NH2" Residue "p ARG 29": "NH1" <-> "NH2" Residue "p ARG 136": "NH1" <-> "NH2" Residue "p ARG 234": "NH1" <-> "NH2" Residue "q ARG 11": "NH1" <-> "NH2" Residue "q ARG 29": "NH1" <-> "NH2" Residue "q ARG 136": "NH1" <-> "NH2" Residue "q ARG 234": "NH1" <-> "NH2" Residue "r ARG 11": "NH1" <-> "NH2" Residue "r ARG 29": "NH1" <-> "NH2" Residue "r ARG 136": "NH1" <-> "NH2" Residue "r ARG 234": "NH1" <-> "NH2" Residue "s ARG 11": "NH1" <-> "NH2" Residue "s ARG 29": "NH1" <-> "NH2" Residue "s ARG 136": "NH1" <-> "NH2" Residue "s ARG 234": "NH1" <-> "NH2" Residue "t ARG 11": "NH1" <-> "NH2" Residue "t ARG 29": "NH1" <-> "NH2" Residue "t ARG 136": "NH1" <-> "NH2" Residue "t ARG 234": "NH1" <-> "NH2" Residue "u ARG 11": "NH1" <-> "NH2" Residue "u ARG 29": "NH1" <-> "NH2" Residue "u ARG 136": "NH1" <-> "NH2" Residue "u ARG 234": "NH1" <-> "NH2" Residue "v ARG 11": "NH1" <-> "NH2" Residue "v ARG 29": "NH1" <-> "NH2" Residue "v ARG 136": "NH1" <-> "NH2" Residue "v ARG 234": "NH1" <-> "NH2" Residue "w ARG 11": "NH1" <-> "NH2" Residue "w ARG 29": "NH1" <-> "NH2" Residue "w ARG 136": "NH1" <-> "NH2" Residue "w ARG 234": "NH1" <-> "NH2" Residue "x ARG 11": "NH1" <-> "NH2" Residue "x ARG 29": "NH1" <-> "NH2" Residue "x ARG 136": "NH1" <-> "NH2" Residue "x ARG 234": "NH1" <-> "NH2" Time to flip residues: 0.32s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 133440 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "B" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "C" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "D" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "E" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "F" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "G" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "H" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "I" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "J" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "K" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "L" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "M" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "N" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "O" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "P" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "Q" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "R" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "S" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "T" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "U" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "V" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "W" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "X" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "Y" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "Z" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "0" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "1" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "2" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "3" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "4" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "5" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "6" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "7" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "8" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "9" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "a" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "b" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "c" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "d" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "e" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "f" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "g" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "h" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "i" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "j" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "k" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "l" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "m" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "n" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "o" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "p" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "q" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "r" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "s" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "t" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "u" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "v" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "w" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Chain: "x" Number of atoms: 2224 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2224 Classifications: {'peptide': 280} Link IDs: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 262} Chain breaks: 1 Time building chain proxies: 50.30, per 1000 atoms: 0.38 Number of scatterers: 133440 At special positions: 0 Unit cell: (249.66, 249.66, 249.66, 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 300 16.00 O 24300 8.00 N 23880 7.00 C 84960 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 36.16 Conformation dependent library (CDL) restraints added in 16.7 seconds 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 31680 Finding SS restraints... Secondary structure from input PDB file: 420 helices and 240 sheets defined 27.1% alpha, 32.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.19 Creating SS restraints... Processing helix chain 'A' and resid 11 through 17 Processing helix chain 'A' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG A 38 " --> pdb=" O ARG A 34 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 106 Processing helix chain 'A' and resid 111 through 135 Processing helix chain 'A' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU A 162 " --> pdb=" O THR A 158 " (cutoff:3.500A) Processing helix chain 'A' and resid 179 through 193 Processing helix chain 'A' and resid 285 through 287 No H-bonds generated for 'chain 'A' and resid 285 through 287' Processing helix chain 'B' and resid 11 through 17 Processing helix chain 'B' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG B 38 " --> pdb=" O ARG B 34 " (cutoff:3.500A) Processing helix chain 'B' and resid 100 through 106 Processing helix chain 'B' and resid 111 through 135 Processing helix chain 'B' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU B 162 " --> pdb=" O THR B 158 " (cutoff:3.500A) Processing helix chain 'B' and resid 179 through 193 Processing helix chain 'B' and resid 285 through 287 No H-bonds generated for 'chain 'B' and resid 285 through 287' Processing helix chain 'C' and resid 11 through 17 Processing helix chain 'C' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG C 38 " --> pdb=" O ARG C 34 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 106 Processing helix chain 'C' and resid 111 through 135 Processing helix chain 'C' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU C 162 " --> pdb=" O THR C 158 " (cutoff:3.500A) Processing helix chain 'C' and resid 179 through 193 Processing helix chain 'C' and resid 285 through 287 No H-bonds generated for 'chain 'C' and resid 285 through 287' Processing helix chain 'D' and resid 11 through 17 Processing helix chain 'D' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG D 38 " --> pdb=" O ARG D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 100 through 106 Processing helix chain 'D' and resid 111 through 135 Processing helix chain 'D' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU D 162 " --> pdb=" O THR D 158 " (cutoff:3.500A) Processing helix chain 'D' and resid 179 through 193 Processing helix chain 'D' and resid 285 through 287 No H-bonds generated for 'chain 'D' and resid 285 through 287' Processing helix chain 'E' and resid 11 through 17 Processing helix chain 'E' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG E 38 " --> pdb=" O ARG E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 106 Processing helix chain 'E' and resid 111 through 135 Processing helix chain 'E' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU E 162 " --> pdb=" O THR E 158 " (cutoff:3.500A) Processing helix chain 'E' and resid 179 through 193 Processing helix chain 'E' and resid 285 through 287 No H-bonds generated for 'chain 'E' and resid 285 through 287' Processing helix chain 'F' and resid 11 through 17 Processing helix chain 'F' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG F 38 " --> pdb=" O ARG F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 106 Processing helix chain 'F' and resid 111 through 135 Processing helix chain 'F' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU F 162 " --> pdb=" O THR F 158 " (cutoff:3.500A) Processing helix chain 'F' and resid 179 through 193 Processing helix chain 'F' and resid 285 through 287 No H-bonds generated for 'chain 'F' and resid 285 through 287' Processing helix chain 'G' and resid 11 through 17 Processing helix chain 'G' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG G 38 " --> pdb=" O ARG G 34 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 106 Processing helix chain 'G' and resid 111 through 135 Processing helix chain 'G' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU G 162 " --> pdb=" O THR G 158 " (cutoff:3.500A) Processing helix chain 'G' and resid 179 through 193 Processing helix chain 'G' and resid 285 through 287 No H-bonds generated for 'chain 'G' and resid 285 through 287' Processing helix chain 'H' and resid 11 through 17 Processing helix chain 'H' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG H 38 " --> pdb=" O ARG H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 100 through 106 Processing helix chain 'H' and resid 111 through 135 Processing helix chain 'H' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU H 162 " --> pdb=" O THR H 158 " (cutoff:3.500A) Processing helix chain 'H' and resid 179 through 193 Processing helix chain 'H' and resid 285 through 287 No H-bonds generated for 'chain 'H' and resid 285 through 287' Processing helix chain 'I' and resid 11 through 17 Processing helix chain 'I' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG I 38 " --> pdb=" O ARG I 34 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 106 Processing helix chain 'I' and resid 111 through 135 Processing helix chain 'I' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU I 162 " --> pdb=" O THR I 158 " (cutoff:3.500A) Processing helix chain 'I' and resid 179 through 193 Processing helix chain 'I' and resid 285 through 287 No H-bonds generated for 'chain 'I' and resid 285 through 287' Processing helix chain 'J' and resid 11 through 17 Processing helix chain 'J' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG J 38 " --> pdb=" O ARG J 34 " (cutoff:3.500A) Processing helix chain 'J' and resid 100 through 106 Processing helix chain 'J' and resid 111 through 135 Processing helix chain 'J' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU J 162 " --> pdb=" O THR J 158 " (cutoff:3.500A) Processing helix chain 'J' and resid 179 through 193 Processing helix chain 'J' and resid 285 through 287 No H-bonds generated for 'chain 'J' and resid 285 through 287' Processing helix chain 'K' and resid 11 through 17 Processing helix chain 'K' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG K 38 " --> pdb=" O ARG K 34 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 106 Processing helix chain 'K' and resid 111 through 135 Processing helix chain 'K' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU K 162 " --> pdb=" O THR K 158 " (cutoff:3.500A) Processing helix chain 'K' and resid 179 through 193 Processing helix chain 'K' and resid 285 through 287 No H-bonds generated for 'chain 'K' and resid 285 through 287' Processing helix chain 'L' and resid 11 through 17 Processing helix chain 'L' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG L 38 " --> pdb=" O ARG L 34 " (cutoff:3.500A) Processing helix chain 'L' and resid 100 through 106 Processing helix chain 'L' and resid 111 through 135 Processing helix chain 'L' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU L 162 " --> pdb=" O THR L 158 " (cutoff:3.500A) Processing helix chain 'L' and resid 179 through 193 Processing helix chain 'L' and resid 285 through 287 No H-bonds generated for 'chain 'L' and resid 285 through 287' Processing helix chain 'M' and resid 11 through 17 Processing helix chain 'M' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG M 38 " --> pdb=" O ARG M 34 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 106 Processing helix chain 'M' and resid 111 through 135 Processing helix chain 'M' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU M 162 " --> pdb=" O THR M 158 " (cutoff:3.500A) Processing helix chain 'M' and resid 179 through 193 Processing helix chain 'M' and resid 285 through 287 No H-bonds generated for 'chain 'M' and resid 285 through 287' Processing helix chain 'N' and resid 11 through 17 Processing helix chain 'N' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG N 38 " --> pdb=" O ARG N 34 " (cutoff:3.500A) Processing helix chain 'N' and resid 100 through 106 Processing helix chain 'N' and resid 111 through 135 Processing helix chain 'N' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU N 162 " --> pdb=" O THR N 158 " (cutoff:3.500A) Processing helix chain 'N' and resid 179 through 193 Processing helix chain 'N' and resid 285 through 287 No H-bonds generated for 'chain 'N' and resid 285 through 287' Processing helix chain 'O' and resid 11 through 17 Processing helix chain 'O' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG O 38 " --> pdb=" O ARG O 34 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 106 Processing helix chain 'O' and resid 111 through 135 Processing helix chain 'O' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU O 162 " --> pdb=" O THR O 158 " (cutoff:3.500A) Processing helix chain 'O' and resid 179 through 193 Processing helix chain 'O' and resid 285 through 287 No H-bonds generated for 'chain 'O' and resid 285 through 287' Processing helix chain 'P' and resid 11 through 17 Processing helix chain 'P' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG P 38 " --> pdb=" O ARG P 34 " (cutoff:3.500A) Processing helix chain 'P' and resid 100 through 106 Processing helix chain 'P' and resid 111 through 135 Processing helix chain 'P' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU P 162 " --> pdb=" O THR P 158 " (cutoff:3.500A) Processing helix chain 'P' and resid 179 through 193 Processing helix chain 'P' and resid 285 through 287 No H-bonds generated for 'chain 'P' and resid 285 through 287' Processing helix chain 'Q' and resid 11 through 17 Processing helix chain 'Q' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG Q 38 " --> pdb=" O ARG Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 106 Processing helix chain 'Q' and resid 111 through 135 Processing helix chain 'Q' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU Q 162 " --> pdb=" O THR Q 158 " (cutoff:3.500A) Processing helix chain 'Q' and resid 179 through 193 Processing helix chain 'Q' and resid 285 through 287 No H-bonds generated for 'chain 'Q' and resid 285 through 287' Processing helix chain 'R' and resid 11 through 17 Processing helix chain 'R' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG R 38 " --> pdb=" O ARG R 34 " (cutoff:3.500A) Processing helix chain 'R' and resid 100 through 106 Processing helix chain 'R' and resid 111 through 135 Processing helix chain 'R' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU R 162 " --> pdb=" O THR R 158 " (cutoff:3.500A) Processing helix chain 'R' and resid 179 through 193 Processing helix chain 'R' and resid 285 through 287 No H-bonds generated for 'chain 'R' and resid 285 through 287' Processing helix chain 'S' and resid 11 through 17 Processing helix chain 'S' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG S 38 " --> pdb=" O ARG S 34 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 106 Processing helix chain 'S' and resid 111 through 135 Processing helix chain 'S' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU S 162 " --> pdb=" O THR S 158 " (cutoff:3.500A) Processing helix chain 'S' and resid 179 through 193 Processing helix chain 'S' and resid 285 through 287 No H-bonds generated for 'chain 'S' and resid 285 through 287' Processing helix chain 'T' and resid 11 through 17 Processing helix chain 'T' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG T 38 " --> pdb=" O ARG T 34 " (cutoff:3.500A) Processing helix chain 'T' and resid 100 through 106 Processing helix chain 'T' and resid 111 through 135 Processing helix chain 'T' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU T 162 " --> pdb=" O THR T 158 " (cutoff:3.500A) Processing helix chain 'T' and resid 179 through 193 Processing helix chain 'T' and resid 285 through 287 No H-bonds generated for 'chain 'T' and resid 285 through 287' Processing helix chain 'U' and resid 11 through 17 Processing helix chain 'U' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG U 38 " --> pdb=" O ARG U 34 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 106 Processing helix chain 'U' and resid 111 through 135 Processing helix chain 'U' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU U 162 " --> pdb=" O THR U 158 " (cutoff:3.500A) Processing helix chain 'U' and resid 179 through 193 Processing helix chain 'U' and resid 285 through 287 No H-bonds generated for 'chain 'U' and resid 285 through 287' Processing helix chain 'V' and resid 11 through 17 Processing helix chain 'V' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG V 38 " --> pdb=" O ARG V 34 " (cutoff:3.500A) Processing helix chain 'V' and resid 100 through 106 Processing helix chain 'V' and resid 111 through 135 Processing helix chain 'V' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU V 162 " --> pdb=" O THR V 158 " (cutoff:3.500A) Processing helix chain 'V' and resid 179 through 193 Processing helix chain 'V' and resid 285 through 287 No H-bonds generated for 'chain 'V' and resid 285 through 287' Processing helix chain 'W' and resid 11 through 17 Processing helix chain 'W' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG W 38 " --> pdb=" O ARG W 34 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 106 Processing helix chain 'W' and resid 111 through 135 Processing helix chain 'W' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU W 162 " --> pdb=" O THR W 158 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 193 Processing helix chain 'W' and resid 285 through 287 No H-bonds generated for 'chain 'W' and resid 285 through 287' Processing helix chain 'X' and resid 11 through 17 Processing helix chain 'X' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG X 38 " --> pdb=" O ARG X 34 " (cutoff:3.500A) Processing helix chain 'X' and resid 100 through 106 Processing helix chain 'X' and resid 111 through 135 Processing helix chain 'X' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU X 162 " --> pdb=" O THR X 158 " (cutoff:3.500A) Processing helix chain 'X' and resid 179 through 193 Processing helix chain 'X' and resid 285 through 287 No H-bonds generated for 'chain 'X' and resid 285 through 287' Processing helix chain 'Y' and resid 11 through 17 Processing helix chain 'Y' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG Y 38 " --> pdb=" O ARG Y 34 " (cutoff:3.500A) Processing helix chain 'Y' and resid 100 through 106 Processing helix chain 'Y' and resid 111 through 135 Processing helix chain 'Y' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU Y 162 " --> pdb=" O THR Y 158 " (cutoff:3.500A) Processing helix chain 'Y' and resid 179 through 193 Processing helix chain 'Y' and resid 285 through 287 No H-bonds generated for 'chain 'Y' and resid 285 through 287' Processing helix chain 'Z' and resid 11 through 17 Processing helix chain 'Z' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG Z 38 " --> pdb=" O ARG Z 34 " (cutoff:3.500A) Processing helix chain 'Z' and resid 100 through 106 Processing helix chain 'Z' and resid 111 through 135 Processing helix chain 'Z' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU Z 162 " --> pdb=" O THR Z 158 " (cutoff:3.500A) Processing helix chain 'Z' and resid 179 through 193 Processing helix chain 'Z' and resid 285 through 287 No H-bonds generated for 'chain 'Z' and resid 285 through 287' Processing helix chain '0' and resid 11 through 17 Processing helix chain '0' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG 0 38 " --> pdb=" O ARG 0 34 " (cutoff:3.500A) Processing helix chain '0' and resid 100 through 106 Processing helix chain '0' and resid 111 through 135 Processing helix chain '0' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 0 162 " --> pdb=" O THR 0 158 " (cutoff:3.500A) Processing helix chain '0' and resid 179 through 193 Processing helix chain '0' and resid 285 through 287 No H-bonds generated for 'chain '0' and resid 285 through 287' Processing helix chain '1' and resid 11 through 17 Processing helix chain '1' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 1 38 " --> pdb=" O ARG 1 34 " (cutoff:3.500A) Processing helix chain '1' and resid 100 through 106 Processing helix chain '1' and resid 111 through 135 Processing helix chain '1' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU 1 162 " --> pdb=" O THR 1 158 " (cutoff:3.500A) Processing helix chain '1' and resid 179 through 193 Processing helix chain '1' and resid 285 through 287 No H-bonds generated for 'chain '1' and resid 285 through 287' Processing helix chain '2' and resid 11 through 17 Processing helix chain '2' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 2 38 " --> pdb=" O ARG 2 34 " (cutoff:3.500A) Processing helix chain '2' and resid 100 through 106 Processing helix chain '2' and resid 111 through 135 Processing helix chain '2' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 2 162 " --> pdb=" O THR 2 158 " (cutoff:3.500A) Processing helix chain '2' and resid 179 through 193 Processing helix chain '2' and resid 285 through 287 No H-bonds generated for 'chain '2' and resid 285 through 287' Processing helix chain '3' and resid 11 through 17 Processing helix chain '3' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 3 38 " --> pdb=" O ARG 3 34 " (cutoff:3.500A) Processing helix chain '3' and resid 100 through 106 Processing helix chain '3' and resid 111 through 135 Processing helix chain '3' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU 3 162 " --> pdb=" O THR 3 158 " (cutoff:3.500A) Processing helix chain '3' and resid 179 through 193 Processing helix chain '3' and resid 285 through 287 No H-bonds generated for 'chain '3' and resid 285 through 287' Processing helix chain '4' and resid 11 through 17 Processing helix chain '4' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 4 38 " --> pdb=" O ARG 4 34 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 106 Processing helix chain '4' and resid 111 through 135 Processing helix chain '4' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 4 162 " --> pdb=" O THR 4 158 " (cutoff:3.500A) Processing helix chain '4' and resid 179 through 193 Processing helix chain '4' and resid 285 through 287 No H-bonds generated for 'chain '4' and resid 285 through 287' Processing helix chain '5' and resid 11 through 17 Processing helix chain '5' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 5 38 " --> pdb=" O ARG 5 34 " (cutoff:3.500A) Processing helix chain '5' and resid 100 through 106 Processing helix chain '5' and resid 111 through 135 Processing helix chain '5' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 5 162 " --> pdb=" O THR 5 158 " (cutoff:3.500A) Processing helix chain '5' and resid 179 through 193 Processing helix chain '5' and resid 285 through 287 No H-bonds generated for 'chain '5' and resid 285 through 287' Processing helix chain '6' and resid 11 through 17 Processing helix chain '6' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 6 38 " --> pdb=" O ARG 6 34 " (cutoff:3.500A) Processing helix chain '6' and resid 100 through 106 Processing helix chain '6' and resid 111 through 135 Processing helix chain '6' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU 6 162 " --> pdb=" O THR 6 158 " (cutoff:3.500A) Processing helix chain '6' and resid 179 through 193 Processing helix chain '6' and resid 285 through 287 No H-bonds generated for 'chain '6' and resid 285 through 287' Processing helix chain '7' and resid 11 through 17 Processing helix chain '7' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 7 38 " --> pdb=" O ARG 7 34 " (cutoff:3.500A) Processing helix chain '7' and resid 100 through 106 Processing helix chain '7' and resid 111 through 135 Processing helix chain '7' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 7 162 " --> pdb=" O THR 7 158 " (cutoff:3.500A) Processing helix chain '7' and resid 179 through 193 Processing helix chain '7' and resid 285 through 287 No H-bonds generated for 'chain '7' and resid 285 through 287' Processing helix chain '8' and resid 11 through 17 Processing helix chain '8' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG 8 38 " --> pdb=" O ARG 8 34 " (cutoff:3.500A) Processing helix chain '8' and resid 100 through 106 Processing helix chain '8' and resid 111 through 135 Processing helix chain '8' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 8 162 " --> pdb=" O THR 8 158 " (cutoff:3.500A) Processing helix chain '8' and resid 179 through 193 Processing helix chain '8' and resid 285 through 287 No H-bonds generated for 'chain '8' and resid 285 through 287' Processing helix chain '9' and resid 11 through 17 Processing helix chain '9' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG 9 38 " --> pdb=" O ARG 9 34 " (cutoff:3.500A) Processing helix chain '9' and resid 100 through 106 Processing helix chain '9' and resid 111 through 135 Processing helix chain '9' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU 9 162 " --> pdb=" O THR 9 158 " (cutoff:3.500A) Processing helix chain '9' and resid 179 through 193 Processing helix chain '9' and resid 285 through 287 No H-bonds generated for 'chain '9' and resid 285 through 287' Processing helix chain 'a' and resid 11 through 17 Processing helix chain 'a' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG a 38 " --> pdb=" O ARG a 34 " (cutoff:3.500A) Processing helix chain 'a' and resid 100 through 106 Processing helix chain 'a' and resid 111 through 135 Processing helix chain 'a' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU a 162 " --> pdb=" O THR a 158 " (cutoff:3.500A) Processing helix chain 'a' and resid 179 through 193 Processing helix chain 'a' and resid 285 through 287 No H-bonds generated for 'chain 'a' and resid 285 through 287' Processing helix chain 'b' and resid 11 through 17 Processing helix chain 'b' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG b 38 " --> pdb=" O ARG b 34 " (cutoff:3.500A) Processing helix chain 'b' and resid 100 through 106 Processing helix chain 'b' and resid 111 through 135 Processing helix chain 'b' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU b 162 " --> pdb=" O THR b 158 " (cutoff:3.500A) Processing helix chain 'b' and resid 179 through 193 Processing helix chain 'b' and resid 285 through 287 No H-bonds generated for 'chain 'b' and resid 285 through 287' Processing helix chain 'c' and resid 11 through 17 Processing helix chain 'c' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG c 38 " --> pdb=" O ARG c 34 " (cutoff:3.500A) Processing helix chain 'c' and resid 100 through 106 Processing helix chain 'c' and resid 111 through 135 Processing helix chain 'c' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU c 162 " --> pdb=" O THR c 158 " (cutoff:3.500A) Processing helix chain 'c' and resid 179 through 193 Processing helix chain 'c' and resid 285 through 287 No H-bonds generated for 'chain 'c' and resid 285 through 287' Processing helix chain 'd' and resid 11 through 17 Processing helix chain 'd' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG d 38 " --> pdb=" O ARG d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 100 through 106 Processing helix chain 'd' and resid 111 through 135 Processing helix chain 'd' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU d 162 " --> pdb=" O THR d 158 " (cutoff:3.500A) Processing helix chain 'd' and resid 179 through 193 Processing helix chain 'd' and resid 285 through 287 No H-bonds generated for 'chain 'd' and resid 285 through 287' Processing helix chain 'e' and resid 11 through 17 Processing helix chain 'e' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG e 38 " --> pdb=" O ARG e 34 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 106 Processing helix chain 'e' and resid 111 through 135 Processing helix chain 'e' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU e 162 " --> pdb=" O THR e 158 " (cutoff:3.500A) Processing helix chain 'e' and resid 179 through 193 Processing helix chain 'e' and resid 285 through 287 No H-bonds generated for 'chain 'e' and resid 285 through 287' Processing helix chain 'f' and resid 11 through 17 Processing helix chain 'f' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG f 38 " --> pdb=" O ARG f 34 " (cutoff:3.500A) Processing helix chain 'f' and resid 100 through 106 Processing helix chain 'f' and resid 111 through 135 Processing helix chain 'f' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU f 162 " --> pdb=" O THR f 158 " (cutoff:3.500A) Processing helix chain 'f' and resid 179 through 193 Processing helix chain 'f' and resid 285 through 287 No H-bonds generated for 'chain 'f' and resid 285 through 287' Processing helix chain 'g' and resid 11 through 17 Processing helix chain 'g' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG g 38 " --> pdb=" O ARG g 34 " (cutoff:3.500A) Processing helix chain 'g' and resid 100 through 106 Processing helix chain 'g' and resid 111 through 135 Processing helix chain 'g' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU g 162 " --> pdb=" O THR g 158 " (cutoff:3.500A) Processing helix chain 'g' and resid 179 through 193 Processing helix chain 'g' and resid 285 through 287 No H-bonds generated for 'chain 'g' and resid 285 through 287' Processing helix chain 'h' and resid 11 through 17 Processing helix chain 'h' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG h 38 " --> pdb=" O ARG h 34 " (cutoff:3.500A) Processing helix chain 'h' and resid 100 through 106 Processing helix chain 'h' and resid 111 through 135 Processing helix chain 'h' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU h 162 " --> pdb=" O THR h 158 " (cutoff:3.500A) Processing helix chain 'h' and resid 179 through 193 Processing helix chain 'h' and resid 285 through 287 No H-bonds generated for 'chain 'h' and resid 285 through 287' Processing helix chain 'i' and resid 11 through 17 Processing helix chain 'i' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG i 38 " --> pdb=" O ARG i 34 " (cutoff:3.500A) Processing helix chain 'i' and resid 100 through 106 Processing helix chain 'i' and resid 111 through 135 Processing helix chain 'i' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU i 162 " --> pdb=" O THR i 158 " (cutoff:3.500A) Processing helix chain 'i' and resid 179 through 193 Processing helix chain 'i' and resid 285 through 287 No H-bonds generated for 'chain 'i' and resid 285 through 287' Processing helix chain 'j' and resid 11 through 17 Processing helix chain 'j' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG j 38 " --> pdb=" O ARG j 34 " (cutoff:3.500A) Processing helix chain 'j' and resid 100 through 106 Processing helix chain 'j' and resid 111 through 135 Processing helix chain 'j' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU j 162 " --> pdb=" O THR j 158 " (cutoff:3.500A) Processing helix chain 'j' and resid 179 through 193 Processing helix chain 'j' and resid 285 through 287 No H-bonds generated for 'chain 'j' and resid 285 through 287' Processing helix chain 'k' and resid 11 through 17 Processing helix chain 'k' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG k 38 " --> pdb=" O ARG k 34 " (cutoff:3.500A) Processing helix chain 'k' and resid 100 through 106 Processing helix chain 'k' and resid 111 through 135 Processing helix chain 'k' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU k 162 " --> pdb=" O THR k 158 " (cutoff:3.500A) Processing helix chain 'k' and resid 179 through 193 Processing helix chain 'k' and resid 285 through 287 No H-bonds generated for 'chain 'k' and resid 285 through 287' Processing helix chain 'l' and resid 11 through 17 Processing helix chain 'l' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG l 38 " --> pdb=" O ARG l 34 " (cutoff:3.500A) Processing helix chain 'l' and resid 100 through 106 Processing helix chain 'l' and resid 111 through 135 Processing helix chain 'l' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU l 162 " --> pdb=" O THR l 158 " (cutoff:3.500A) Processing helix chain 'l' and resid 179 through 193 Processing helix chain 'l' and resid 285 through 287 No H-bonds generated for 'chain 'l' and resid 285 through 287' Processing helix chain 'm' and resid 11 through 17 Processing helix chain 'm' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG m 38 " --> pdb=" O ARG m 34 " (cutoff:3.500A) Processing helix chain 'm' and resid 100 through 106 Processing helix chain 'm' and resid 111 through 135 Processing helix chain 'm' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU m 162 " --> pdb=" O THR m 158 " (cutoff:3.500A) Processing helix chain 'm' and resid 179 through 193 Processing helix chain 'm' and resid 285 through 287 No H-bonds generated for 'chain 'm' and resid 285 through 287' Processing helix chain 'n' and resid 11 through 17 Processing helix chain 'n' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG n 38 " --> pdb=" O ARG n 34 " (cutoff:3.500A) Processing helix chain 'n' and resid 100 through 106 Processing helix chain 'n' and resid 111 through 135 Processing helix chain 'n' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU n 162 " --> pdb=" O THR n 158 " (cutoff:3.500A) Processing helix chain 'n' and resid 179 through 193 Processing helix chain 'n' and resid 285 through 287 No H-bonds generated for 'chain 'n' and resid 285 through 287' Processing helix chain 'o' and resid 11 through 17 Processing helix chain 'o' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG o 38 " --> pdb=" O ARG o 34 " (cutoff:3.500A) Processing helix chain 'o' and resid 100 through 106 Processing helix chain 'o' and resid 111 through 135 Processing helix chain 'o' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU o 162 " --> pdb=" O THR o 158 " (cutoff:3.500A) Processing helix chain 'o' and resid 179 through 193 Processing helix chain 'o' and resid 285 through 287 No H-bonds generated for 'chain 'o' and resid 285 through 287' Processing helix chain 'p' and resid 11 through 17 Processing helix chain 'p' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG p 38 " --> pdb=" O ARG p 34 " (cutoff:3.500A) Processing helix chain 'p' and resid 100 through 106 Processing helix chain 'p' and resid 111 through 135 Processing helix chain 'p' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU p 162 " --> pdb=" O THR p 158 " (cutoff:3.500A) Processing helix chain 'p' and resid 179 through 193 Processing helix chain 'p' and resid 285 through 287 No H-bonds generated for 'chain 'p' and resid 285 through 287' Processing helix chain 'q' and resid 11 through 17 Processing helix chain 'q' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG q 38 " --> pdb=" O ARG q 34 " (cutoff:3.500A) Processing helix chain 'q' and resid 100 through 106 Processing helix chain 'q' and resid 111 through 135 Processing helix chain 'q' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU q 162 " --> pdb=" O THR q 158 " (cutoff:3.500A) Processing helix chain 'q' and resid 179 through 193 Processing helix chain 'q' and resid 285 through 287 No H-bonds generated for 'chain 'q' and resid 285 through 287' Processing helix chain 'r' and resid 11 through 17 Processing helix chain 'r' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG r 38 " --> pdb=" O ARG r 34 " (cutoff:3.500A) Processing helix chain 'r' and resid 100 through 106 Processing helix chain 'r' and resid 111 through 135 Processing helix chain 'r' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU r 162 " --> pdb=" O THR r 158 " (cutoff:3.500A) Processing helix chain 'r' and resid 179 through 193 Processing helix chain 'r' and resid 285 through 287 No H-bonds generated for 'chain 'r' and resid 285 through 287' Processing helix chain 's' and resid 11 through 17 Processing helix chain 's' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG s 38 " --> pdb=" O ARG s 34 " (cutoff:3.500A) Processing helix chain 's' and resid 100 through 106 Processing helix chain 's' and resid 111 through 135 Processing helix chain 's' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU s 162 " --> pdb=" O THR s 158 " (cutoff:3.500A) Processing helix chain 's' and resid 179 through 193 Processing helix chain 's' and resid 285 through 287 No H-bonds generated for 'chain 's' and resid 285 through 287' Processing helix chain 't' and resid 11 through 17 Processing helix chain 't' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG t 38 " --> pdb=" O ARG t 34 " (cutoff:3.500A) Processing helix chain 't' and resid 100 through 106 Processing helix chain 't' and resid 111 through 135 Processing helix chain 't' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU t 162 " --> pdb=" O THR t 158 " (cutoff:3.500A) Processing helix chain 't' and resid 179 through 193 Processing helix chain 't' and resid 285 through 287 No H-bonds generated for 'chain 't' and resid 285 through 287' Processing helix chain 'u' and resid 11 through 17 Processing helix chain 'u' and resid 34 through 40 removed outlier: 3.597A pdb=" N ARG u 38 " --> pdb=" O ARG u 34 " (cutoff:3.500A) Processing helix chain 'u' and resid 100 through 106 Processing helix chain 'u' and resid 111 through 135 Processing helix chain 'u' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU u 162 " --> pdb=" O THR u 158 " (cutoff:3.500A) Processing helix chain 'u' and resid 179 through 193 Processing helix chain 'u' and resid 285 through 287 No H-bonds generated for 'chain 'u' and resid 285 through 287' Processing helix chain 'v' and resid 11 through 17 Processing helix chain 'v' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG v 38 " --> pdb=" O ARG v 34 " (cutoff:3.500A) Processing helix chain 'v' and resid 100 through 106 Processing helix chain 'v' and resid 111 through 135 Processing helix chain 'v' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU v 162 " --> pdb=" O THR v 158 " (cutoff:3.500A) Processing helix chain 'v' and resid 179 through 193 Processing helix chain 'v' and resid 285 through 287 No H-bonds generated for 'chain 'v' and resid 285 through 287' Processing helix chain 'w' and resid 11 through 17 Processing helix chain 'w' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG w 38 " --> pdb=" O ARG w 34 " (cutoff:3.500A) Processing helix chain 'w' and resid 100 through 106 Processing helix chain 'w' and resid 111 through 135 Processing helix chain 'w' and resid 158 through 169 removed outlier: 3.550A pdb=" N LEU w 162 " --> pdb=" O THR w 158 " (cutoff:3.500A) Processing helix chain 'w' and resid 179 through 193 Processing helix chain 'w' and resid 285 through 287 No H-bonds generated for 'chain 'w' and resid 285 through 287' Processing helix chain 'x' and resid 11 through 17 Processing helix chain 'x' and resid 34 through 40 removed outlier: 3.598A pdb=" N ARG x 38 " --> pdb=" O ARG x 34 " (cutoff:3.500A) Processing helix chain 'x' and resid 100 through 106 Processing helix chain 'x' and resid 111 through 135 Processing helix chain 'x' and resid 158 through 169 removed outlier: 3.549A pdb=" N LEU x 162 " --> pdb=" O THR x 158 " (cutoff:3.500A) Processing helix chain 'x' and resid 179 through 193 Processing helix chain 'x' and resid 285 through 287 No H-bonds generated for 'chain 'x' and resid 285 through 287' Processing sheet with id= 1, first strand: chain 'A' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS A 41 " --> pdb=" O GLY A 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR A 246 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR A 43 " --> pdb=" O TYR A 246 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS A 41 " --> pdb=" O GLY A 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR A 246 " --> pdb=" O HIS A 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR A 43 " --> pdb=" O TYR A 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU A 270 " --> pdb=" O ILE A 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE A 265 " --> pdb=" O LEU A 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER A 272 " --> pdb=" O MET A 263 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG A 85 " --> pdb=" O VAL A 52 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL A 150 " --> pdb=" O ASP A 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL A 295 " --> pdb=" O VAL A 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN A 294 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR A 228 " --> pdb=" O ASN A 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE A 175 " --> pdb=" O LEU A 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE A 208 " --> pdb=" O LEU A 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER A 206 " --> pdb=" O PRO A 217 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS B 41 " --> pdb=" O GLY B 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR B 246 " --> pdb=" O HIS B 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR B 43 " --> pdb=" O TYR B 246 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS B 41 " --> pdb=" O GLY B 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR B 246 " --> pdb=" O HIS B 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR B 43 " --> pdb=" O TYR B 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU B 270 " --> pdb=" O ILE B 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE B 265 " --> pdb=" O LEU B 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER B 272 " --> pdb=" O MET B 263 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG B 85 " --> pdb=" O VAL B 52 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL B 150 " --> pdb=" O ASP B 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL B 295 " --> pdb=" O VAL B 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN B 294 " --> pdb=" O THR B 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR B 228 " --> pdb=" O ASN B 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE B 175 " --> pdb=" O LEU B 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE B 208 " --> pdb=" O LEU B 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER B 206 " --> pdb=" O PRO B 217 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS C 41 " --> pdb=" O GLY C 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR C 246 " --> pdb=" O HIS C 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR C 43 " --> pdb=" O TYR C 246 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS C 41 " --> pdb=" O GLY C 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR C 246 " --> pdb=" O HIS C 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR C 43 " --> pdb=" O TYR C 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU C 270 " --> pdb=" O ILE C 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE C 265 " --> pdb=" O LEU C 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER C 272 " --> pdb=" O MET C 263 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG C 85 " --> pdb=" O VAL C 52 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL C 150 " --> pdb=" O ASP C 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL C 295 " --> pdb=" O VAL C 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN C 294 " --> pdb=" O THR C 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR C 228 " --> pdb=" O ASN C 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE C 175 " --> pdb=" O LEU C 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE C 208 " --> pdb=" O LEU C 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER C 206 " --> pdb=" O PRO C 217 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS D 41 " --> pdb=" O GLY D 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR D 246 " --> pdb=" O HIS D 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR D 43 " --> pdb=" O TYR D 246 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS D 41 " --> pdb=" O GLY D 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR D 246 " --> pdb=" O HIS D 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR D 43 " --> pdb=" O TYR D 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU D 270 " --> pdb=" O ILE D 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE D 265 " --> pdb=" O LEU D 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER D 272 " --> pdb=" O MET D 263 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG D 85 " --> pdb=" O VAL D 52 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL D 150 " --> pdb=" O ASP D 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL D 295 " --> pdb=" O VAL D 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN D 294 " --> pdb=" O THR D 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR D 228 " --> pdb=" O ASN D 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE D 175 " --> pdb=" O LEU D 233 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE D 208 " --> pdb=" O LEU D 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER D 206 " --> pdb=" O PRO D 217 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS E 41 " --> pdb=" O GLY E 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR E 246 " --> pdb=" O HIS E 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR E 43 " --> pdb=" O TYR E 246 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS E 41 " --> pdb=" O GLY E 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR E 246 " --> pdb=" O HIS E 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR E 43 " --> pdb=" O TYR E 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU E 270 " --> pdb=" O ILE E 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE E 265 " --> pdb=" O LEU E 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER E 272 " --> pdb=" O MET E 263 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG E 85 " --> pdb=" O VAL E 52 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL E 150 " --> pdb=" O ASP E 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL E 295 " --> pdb=" O VAL E 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN E 294 " --> pdb=" O THR E 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR E 228 " --> pdb=" O ASN E 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE E 175 " --> pdb=" O LEU E 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE E 208 " --> pdb=" O LEU E 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER E 206 " --> pdb=" O PRO E 217 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS F 41 " --> pdb=" O GLY F 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR F 246 " --> pdb=" O HIS F 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR F 43 " --> pdb=" O TYR F 246 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS F 41 " --> pdb=" O GLY F 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR F 246 " --> pdb=" O HIS F 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR F 43 " --> pdb=" O TYR F 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU F 270 " --> pdb=" O ILE F 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE F 265 " --> pdb=" O LEU F 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER F 272 " --> pdb=" O MET F 263 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG F 85 " --> pdb=" O VAL F 52 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL F 150 " --> pdb=" O ASP F 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL F 295 " --> pdb=" O VAL F 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN F 294 " --> pdb=" O THR F 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR F 228 " --> pdb=" O ASN F 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE F 175 " --> pdb=" O LEU F 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE F 208 " --> pdb=" O LEU F 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER F 206 " --> pdb=" O PRO F 217 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS G 41 " --> pdb=" O GLY G 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR G 246 " --> pdb=" O HIS G 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR G 43 " --> pdb=" O TYR G 246 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS G 41 " --> pdb=" O GLY G 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR G 246 " --> pdb=" O HIS G 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR G 43 " --> pdb=" O TYR G 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU G 270 " --> pdb=" O ILE G 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE G 265 " --> pdb=" O LEU G 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER G 272 " --> pdb=" O MET G 263 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG G 85 " --> pdb=" O VAL G 52 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL G 150 " --> pdb=" O ASP G 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL G 295 " --> pdb=" O VAL G 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN G 294 " --> pdb=" O THR G 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR G 228 " --> pdb=" O ASN G 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE G 175 " --> pdb=" O LEU G 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE G 208 " --> pdb=" O LEU G 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER G 206 " --> pdb=" O PRO G 217 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS H 41 " --> pdb=" O GLY H 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR H 246 " --> pdb=" O HIS H 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR H 43 " --> pdb=" O TYR H 246 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS H 41 " --> pdb=" O GLY H 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR H 246 " --> pdb=" O HIS H 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR H 43 " --> pdb=" O TYR H 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU H 270 " --> pdb=" O ILE H 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE H 265 " --> pdb=" O LEU H 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER H 272 " --> pdb=" O MET H 263 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG H 85 " --> pdb=" O VAL H 52 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL H 150 " --> pdb=" O ASP H 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL H 295 " --> pdb=" O VAL H 150 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN H 294 " --> pdb=" O THR H 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR H 228 " --> pdb=" O ASN H 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE H 175 " --> pdb=" O LEU H 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE H 208 " --> pdb=" O LEU H 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER H 206 " --> pdb=" O PRO H 217 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS I 41 " --> pdb=" O GLY I 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR I 246 " --> pdb=" O HIS I 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR I 43 " --> pdb=" O TYR I 246 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS I 41 " --> pdb=" O GLY I 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR I 246 " --> pdb=" O HIS I 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR I 43 " --> pdb=" O TYR I 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU I 270 " --> pdb=" O ILE I 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE I 265 " --> pdb=" O LEU I 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER I 272 " --> pdb=" O MET I 263 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 49 through 52 removed outlier: 4.051A pdb=" N ARG I 85 " --> pdb=" O VAL I 52 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL I 150 " --> pdb=" O ASP I 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL I 295 " --> pdb=" O VAL I 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN I 294 " --> pdb=" O THR I 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR I 228 " --> pdb=" O ASN I 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE I 175 " --> pdb=" O LEU I 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE I 208 " --> pdb=" O LEU I 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER I 206 " --> pdb=" O PRO I 217 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS J 41 " --> pdb=" O GLY J 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR J 246 " --> pdb=" O HIS J 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR J 43 " --> pdb=" O TYR J 246 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS J 41 " --> pdb=" O GLY J 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR J 246 " --> pdb=" O HIS J 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR J 43 " --> pdb=" O TYR J 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU J 270 " --> pdb=" O ILE J 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE J 265 " --> pdb=" O LEU J 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER J 272 " --> pdb=" O MET J 263 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG J 85 " --> pdb=" O VAL J 52 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL J 150 " --> pdb=" O ASP J 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL J 295 " --> pdb=" O VAL J 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN J 294 " --> pdb=" O THR J 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR J 228 " --> pdb=" O ASN J 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE J 175 " --> pdb=" O LEU J 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE J 208 " --> pdb=" O LEU J 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER J 206 " --> pdb=" O PRO J 217 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS K 41 " --> pdb=" O GLY K 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR K 246 " --> pdb=" O HIS K 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR K 43 " --> pdb=" O TYR K 246 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS K 41 " --> pdb=" O GLY K 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR K 246 " --> pdb=" O HIS K 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR K 43 " --> pdb=" O TYR K 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU K 270 " --> pdb=" O ILE K 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE K 265 " --> pdb=" O LEU K 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER K 272 " --> pdb=" O MET K 263 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG K 85 " --> pdb=" O VAL K 52 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL K 150 " --> pdb=" O ASP K 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL K 295 " --> pdb=" O VAL K 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN K 294 " --> pdb=" O THR K 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR K 228 " --> pdb=" O ASN K 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE K 175 " --> pdb=" O LEU K 233 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE K 208 " --> pdb=" O LEU K 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER K 206 " --> pdb=" O PRO K 217 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'L' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS L 41 " --> pdb=" O GLY L 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR L 246 " --> pdb=" O HIS L 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR L 43 " --> pdb=" O TYR L 246 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS L 41 " --> pdb=" O GLY L 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR L 246 " --> pdb=" O HIS L 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR L 43 " --> pdb=" O TYR L 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU L 270 " --> pdb=" O ILE L 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE L 265 " --> pdb=" O LEU L 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER L 272 " --> pdb=" O MET L 263 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG L 85 " --> pdb=" O VAL L 52 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL L 150 " --> pdb=" O ASP L 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL L 295 " --> pdb=" O VAL L 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN L 294 " --> pdb=" O THR L 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR L 228 " --> pdb=" O ASN L 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE L 175 " --> pdb=" O LEU L 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE L 208 " --> pdb=" O LEU L 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER L 206 " --> pdb=" O PRO L 217 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'M' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS M 41 " --> pdb=" O GLY M 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR M 246 " --> pdb=" O HIS M 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR M 43 " --> pdb=" O TYR M 246 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS M 41 " --> pdb=" O GLY M 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR M 246 " --> pdb=" O HIS M 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR M 43 " --> pdb=" O TYR M 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU M 270 " --> pdb=" O ILE M 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE M 265 " --> pdb=" O LEU M 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER M 272 " --> pdb=" O MET M 263 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG M 85 " --> pdb=" O VAL M 52 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL M 150 " --> pdb=" O ASP M 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL M 295 " --> pdb=" O VAL M 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN M 294 " --> pdb=" O THR M 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR M 228 " --> pdb=" O ASN M 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE M 175 " --> pdb=" O LEU M 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE M 208 " --> pdb=" O LEU M 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER M 206 " --> pdb=" O PRO M 217 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'N' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS N 41 " --> pdb=" O GLY N 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR N 246 " --> pdb=" O HIS N 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR N 43 " --> pdb=" O TYR N 246 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS N 41 " --> pdb=" O GLY N 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR N 246 " --> pdb=" O HIS N 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR N 43 " --> pdb=" O TYR N 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU N 270 " --> pdb=" O ILE N 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE N 265 " --> pdb=" O LEU N 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER N 272 " --> pdb=" O MET N 263 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG N 85 " --> pdb=" O VAL N 52 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL N 150 " --> pdb=" O ASP N 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL N 295 " --> pdb=" O VAL N 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN N 294 " --> pdb=" O THR N 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR N 228 " --> pdb=" O ASN N 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE N 175 " --> pdb=" O LEU N 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE N 208 " --> pdb=" O LEU N 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER N 206 " --> pdb=" O PRO N 217 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'O' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS O 41 " --> pdb=" O GLY O 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR O 246 " --> pdb=" O HIS O 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR O 43 " --> pdb=" O TYR O 246 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS O 41 " --> pdb=" O GLY O 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR O 246 " --> pdb=" O HIS O 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR O 43 " --> pdb=" O TYR O 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU O 270 " --> pdb=" O ILE O 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE O 265 " --> pdb=" O LEU O 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER O 272 " --> pdb=" O MET O 263 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG O 85 " --> pdb=" O VAL O 52 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL O 150 " --> pdb=" O ASP O 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL O 295 " --> pdb=" O VAL O 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN O 294 " --> pdb=" O THR O 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR O 228 " --> pdb=" O ASN O 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE O 175 " --> pdb=" O LEU O 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE O 208 " --> pdb=" O LEU O 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER O 206 " --> pdb=" O PRO O 217 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'P' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS P 41 " --> pdb=" O GLY P 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR P 246 " --> pdb=" O HIS P 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR P 43 " --> pdb=" O TYR P 246 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS P 41 " --> pdb=" O GLY P 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR P 246 " --> pdb=" O HIS P 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR P 43 " --> pdb=" O TYR P 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU P 270 " --> pdb=" O ILE P 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE P 265 " --> pdb=" O LEU P 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER P 272 " --> pdb=" O MET P 263 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG P 85 " --> pdb=" O VAL P 52 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL P 150 " --> pdb=" O ASP P 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL P 295 " --> pdb=" O VAL P 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN P 294 " --> pdb=" O THR P 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR P 228 " --> pdb=" O ASN P 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE P 175 " --> pdb=" O LEU P 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE P 208 " --> pdb=" O LEU P 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER P 206 " --> pdb=" O PRO P 217 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'Q' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS Q 41 " --> pdb=" O GLY Q 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR Q 246 " --> pdb=" O HIS Q 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR Q 43 " --> pdb=" O TYR Q 246 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS Q 41 " --> pdb=" O GLY Q 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR Q 246 " --> pdb=" O HIS Q 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR Q 43 " --> pdb=" O TYR Q 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU Q 270 " --> pdb=" O ILE Q 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE Q 265 " --> pdb=" O LEU Q 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER Q 272 " --> pdb=" O MET Q 263 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG Q 85 " --> pdb=" O VAL Q 52 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL Q 150 " --> pdb=" O ASP Q 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL Q 295 " --> pdb=" O VAL Q 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN Q 294 " --> pdb=" O THR Q 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR Q 228 " --> pdb=" O ASN Q 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE Q 175 " --> pdb=" O LEU Q 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE Q 208 " --> pdb=" O LEU Q 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER Q 206 " --> pdb=" O PRO Q 217 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'R' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS R 41 " --> pdb=" O GLY R 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR R 246 " --> pdb=" O HIS R 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR R 43 " --> pdb=" O TYR R 246 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS R 41 " --> pdb=" O GLY R 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR R 246 " --> pdb=" O HIS R 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR R 43 " --> pdb=" O TYR R 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU R 270 " --> pdb=" O ILE R 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE R 265 " --> pdb=" O LEU R 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER R 272 " --> pdb=" O MET R 263 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG R 85 " --> pdb=" O VAL R 52 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL R 150 " --> pdb=" O ASP R 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL R 295 " --> pdb=" O VAL R 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN R 294 " --> pdb=" O THR R 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR R 228 " --> pdb=" O ASN R 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE R 175 " --> pdb=" O LEU R 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE R 208 " --> pdb=" O LEU R 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER R 206 " --> pdb=" O PRO R 217 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'S' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS S 41 " --> pdb=" O GLY S 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR S 246 " --> pdb=" O HIS S 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR S 43 " --> pdb=" O TYR S 246 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS S 41 " --> pdb=" O GLY S 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR S 246 " --> pdb=" O HIS S 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR S 43 " --> pdb=" O TYR S 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU S 270 " --> pdb=" O ILE S 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE S 265 " --> pdb=" O LEU S 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER S 272 " --> pdb=" O MET S 263 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG S 85 " --> pdb=" O VAL S 52 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL S 150 " --> pdb=" O ASP S 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL S 295 " --> pdb=" O VAL S 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN S 294 " --> pdb=" O THR S 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR S 228 " --> pdb=" O ASN S 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE S 175 " --> pdb=" O LEU S 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE S 208 " --> pdb=" O LEU S 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER S 206 " --> pdb=" O PRO S 217 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'T' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS T 41 " --> pdb=" O GLY T 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR T 246 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR T 43 " --> pdb=" O TYR T 246 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS T 41 " --> pdb=" O GLY T 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR T 246 " --> pdb=" O HIS T 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR T 43 " --> pdb=" O TYR T 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU T 270 " --> pdb=" O ILE T 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE T 265 " --> pdb=" O LEU T 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER T 272 " --> pdb=" O MET T 263 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG T 85 " --> pdb=" O VAL T 52 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL T 150 " --> pdb=" O ASP T 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL T 295 " --> pdb=" O VAL T 150 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN T 294 " --> pdb=" O THR T 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR T 228 " --> pdb=" O ASN T 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE T 175 " --> pdb=" O LEU T 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE T 208 " --> pdb=" O LEU T 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER T 206 " --> pdb=" O PRO T 217 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'U' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS U 41 " --> pdb=" O GLY U 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR U 246 " --> pdb=" O HIS U 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR U 43 " --> pdb=" O TYR U 246 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS U 41 " --> pdb=" O GLY U 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR U 246 " --> pdb=" O HIS U 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR U 43 " --> pdb=" O TYR U 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU U 270 " --> pdb=" O ILE U 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE U 265 " --> pdb=" O LEU U 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER U 272 " --> pdb=" O MET U 263 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG U 85 " --> pdb=" O VAL U 52 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL U 150 " --> pdb=" O ASP U 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL U 295 " --> pdb=" O VAL U 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN U 294 " --> pdb=" O THR U 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR U 228 " --> pdb=" O ASN U 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE U 175 " --> pdb=" O LEU U 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE U 208 " --> pdb=" O LEU U 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER U 206 " --> pdb=" O PRO U 217 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'V' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS V 41 " --> pdb=" O GLY V 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR V 246 " --> pdb=" O HIS V 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR V 43 " --> pdb=" O TYR V 246 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS V 41 " --> pdb=" O GLY V 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR V 246 " --> pdb=" O HIS V 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR V 43 " --> pdb=" O TYR V 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU V 270 " --> pdb=" O ILE V 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE V 265 " --> pdb=" O LEU V 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER V 272 " --> pdb=" O MET V 263 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG V 85 " --> pdb=" O VAL V 52 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL V 150 " --> pdb=" O ASP V 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL V 295 " --> pdb=" O VAL V 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN V 294 " --> pdb=" O THR V 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR V 228 " --> pdb=" O ASN V 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE V 175 " --> pdb=" O LEU V 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE V 208 " --> pdb=" O LEU V 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER V 206 " --> pdb=" O PRO V 217 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'W' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS W 41 " --> pdb=" O GLY W 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR W 246 " --> pdb=" O HIS W 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR W 43 " --> pdb=" O TYR W 246 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS W 41 " --> pdb=" O GLY W 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR W 246 " --> pdb=" O HIS W 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR W 43 " --> pdb=" O TYR W 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU W 270 " --> pdb=" O ILE W 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE W 265 " --> pdb=" O LEU W 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER W 272 " --> pdb=" O MET W 263 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG W 85 " --> pdb=" O VAL W 52 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL W 150 " --> pdb=" O ASP W 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL W 295 " --> pdb=" O VAL W 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN W 294 " --> pdb=" O THR W 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR W 228 " --> pdb=" O ASN W 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE W 175 " --> pdb=" O LEU W 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE W 208 " --> pdb=" O LEU W 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER W 206 " --> pdb=" O PRO W 217 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'X' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS X 41 " --> pdb=" O GLY X 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR X 246 " --> pdb=" O HIS X 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR X 43 " --> pdb=" O TYR X 246 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS X 41 " --> pdb=" O GLY X 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR X 246 " --> pdb=" O HIS X 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR X 43 " --> pdb=" O TYR X 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU X 270 " --> pdb=" O ILE X 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE X 265 " --> pdb=" O LEU X 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER X 272 " --> pdb=" O MET X 263 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 49 through 52 removed outlier: 4.051A pdb=" N ARG X 85 " --> pdb=" O VAL X 52 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL X 150 " --> pdb=" O ASP X 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL X 295 " --> pdb=" O VAL X 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN X 294 " --> pdb=" O THR X 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR X 228 " --> pdb=" O ASN X 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE X 175 " --> pdb=" O LEU X 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE X 208 " --> pdb=" O LEU X 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER X 206 " --> pdb=" O PRO X 217 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'Y' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS Y 41 " --> pdb=" O GLY Y 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR Y 246 " --> pdb=" O HIS Y 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR Y 43 " --> pdb=" O TYR Y 246 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS Y 41 " --> pdb=" O GLY Y 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR Y 246 " --> pdb=" O HIS Y 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR Y 43 " --> pdb=" O TYR Y 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU Y 270 " --> pdb=" O ILE Y 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE Y 265 " --> pdb=" O LEU Y 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER Y 272 " --> pdb=" O MET Y 263 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG Y 85 " --> pdb=" O VAL Y 52 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL Y 150 " --> pdb=" O ASP Y 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL Y 295 " --> pdb=" O VAL Y 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN Y 294 " --> pdb=" O THR Y 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR Y 228 " --> pdb=" O ASN Y 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE Y 175 " --> pdb=" O LEU Y 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE Y 208 " --> pdb=" O LEU Y 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER Y 206 " --> pdb=" O PRO Y 217 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'Z' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS Z 41 " --> pdb=" O GLY Z 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR Z 246 " --> pdb=" O HIS Z 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR Z 43 " --> pdb=" O TYR Z 246 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS Z 41 " --> pdb=" O GLY Z 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR Z 246 " --> pdb=" O HIS Z 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR Z 43 " --> pdb=" O TYR Z 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU Z 270 " --> pdb=" O ILE Z 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE Z 265 " --> pdb=" O LEU Z 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER Z 272 " --> pdb=" O MET Z 263 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG Z 85 " --> pdb=" O VAL Z 52 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL Z 150 " --> pdb=" O ASP Z 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL Z 295 " --> pdb=" O VAL Z 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN Z 294 " --> pdb=" O THR Z 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR Z 228 " --> pdb=" O ASN Z 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE Z 175 " --> pdb=" O LEU Z 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE Z 208 " --> pdb=" O LEU Z 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER Z 206 " --> pdb=" O PRO Z 217 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain '0' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 0 41 " --> pdb=" O GLY 0 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 0 246 " --> pdb=" O HIS 0 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 0 43 " --> pdb=" O TYR 0 246 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 0 41 " --> pdb=" O GLY 0 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 0 246 " --> pdb=" O HIS 0 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 0 43 " --> pdb=" O TYR 0 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU 0 270 " --> pdb=" O ILE 0 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE 0 265 " --> pdb=" O LEU 0 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER 0 272 " --> pdb=" O MET 0 263 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 0 85 " --> pdb=" O VAL 0 52 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL 0 150 " --> pdb=" O ASP 0 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 0 295 " --> pdb=" O VAL 0 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 0 294 " --> pdb=" O THR 0 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 0 228 " --> pdb=" O ASN 0 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 0 175 " --> pdb=" O LEU 0 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 0 208 " --> pdb=" O LEU 0 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 0 206 " --> pdb=" O PRO 0 217 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain '1' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 1 41 " --> pdb=" O GLY 1 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 1 246 " --> pdb=" O HIS 1 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 1 43 " --> pdb=" O TYR 1 246 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 1 41 " --> pdb=" O GLY 1 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 1 246 " --> pdb=" O HIS 1 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 1 43 " --> pdb=" O TYR 1 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU 1 270 " --> pdb=" O ILE 1 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE 1 265 " --> pdb=" O LEU 1 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 1 272 " --> pdb=" O MET 1 263 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 49 through 52 removed outlier: 4.051A pdb=" N ARG 1 85 " --> pdb=" O VAL 1 52 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL 1 150 " --> pdb=" O ASP 1 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 1 295 " --> pdb=" O VAL 1 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 1 294 " --> pdb=" O THR 1 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR 1 228 " --> pdb=" O ASN 1 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE 1 175 " --> pdb=" O LEU 1 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 1 208 " --> pdb=" O LEU 1 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 1 206 " --> pdb=" O PRO 1 217 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain '2' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 2 41 " --> pdb=" O GLY 2 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 2 246 " --> pdb=" O HIS 2 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 2 43 " --> pdb=" O TYR 2 246 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 2 41 " --> pdb=" O GLY 2 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 2 246 " --> pdb=" O HIS 2 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 2 43 " --> pdb=" O TYR 2 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU 2 270 " --> pdb=" O ILE 2 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE 2 265 " --> pdb=" O LEU 2 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 2 272 " --> pdb=" O MET 2 263 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 2 85 " --> pdb=" O VAL 2 52 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL 2 150 " --> pdb=" O ASP 2 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 2 295 " --> pdb=" O VAL 2 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 2 294 " --> pdb=" O THR 2 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 2 228 " --> pdb=" O ASN 2 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 2 175 " --> pdb=" O LEU 2 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 2 208 " --> pdb=" O LEU 2 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 2 206 " --> pdb=" O PRO 2 217 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain '3' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS 3 41 " --> pdb=" O GLY 3 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 3 246 " --> pdb=" O HIS 3 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 3 43 " --> pdb=" O TYR 3 246 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS 3 41 " --> pdb=" O GLY 3 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 3 246 " --> pdb=" O HIS 3 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 3 43 " --> pdb=" O TYR 3 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU 3 270 " --> pdb=" O ILE 3 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE 3 265 " --> pdb=" O LEU 3 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 3 272 " --> pdb=" O MET 3 263 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 3 85 " --> pdb=" O VAL 3 52 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL 3 150 " --> pdb=" O ASP 3 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 3 295 " --> pdb=" O VAL 3 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 3 294 " --> pdb=" O THR 3 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 3 228 " --> pdb=" O ASN 3 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 3 175 " --> pdb=" O LEU 3 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 3 208 " --> pdb=" O LEU 3 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 3 206 " --> pdb=" O PRO 3 217 " (cutoff:3.500A) Processing sheet with id=121, first strand: chain '4' and resid 41 through 44 removed outlier: 6.413A pdb=" N HIS 4 41 " --> pdb=" O GLY 4 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 4 246 " --> pdb=" O HIS 4 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 4 43 " --> pdb=" O TYR 4 246 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 41 through 44 removed outlier: 6.413A pdb=" N HIS 4 41 " --> pdb=" O GLY 4 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 4 246 " --> pdb=" O HIS 4 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 4 43 " --> pdb=" O TYR 4 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU 4 270 " --> pdb=" O ILE 4 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE 4 265 " --> pdb=" O LEU 4 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 4 272 " --> pdb=" O MET 4 263 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 4 85 " --> pdb=" O VAL 4 52 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL 4 150 " --> pdb=" O ASP 4 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 4 295 " --> pdb=" O VAL 4 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 4 294 " --> pdb=" O THR 4 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 4 228 " --> pdb=" O ASN 4 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE 4 175 " --> pdb=" O LEU 4 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 4 208 " --> pdb=" O LEU 4 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 4 206 " --> pdb=" O PRO 4 217 " (cutoff:3.500A) Processing sheet with id=125, first strand: chain '5' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 5 41 " --> pdb=" O GLY 5 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 5 246 " --> pdb=" O HIS 5 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 5 43 " --> pdb=" O TYR 5 246 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 5 41 " --> pdb=" O GLY 5 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 5 246 " --> pdb=" O HIS 5 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 5 43 " --> pdb=" O TYR 5 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU 5 270 " --> pdb=" O ILE 5 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE 5 265 " --> pdb=" O LEU 5 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 5 272 " --> pdb=" O MET 5 263 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 5 85 " --> pdb=" O VAL 5 52 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL 5 150 " --> pdb=" O ASP 5 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 5 295 " --> pdb=" O VAL 5 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 5 294 " --> pdb=" O THR 5 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 5 228 " --> pdb=" O ASN 5 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 5 175 " --> pdb=" O LEU 5 233 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 5 208 " --> pdb=" O LEU 5 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 5 206 " --> pdb=" O PRO 5 217 " (cutoff:3.500A) Processing sheet with id=129, first strand: chain '6' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS 6 41 " --> pdb=" O GLY 6 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 6 246 " --> pdb=" O HIS 6 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 6 43 " --> pdb=" O TYR 6 246 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS 6 41 " --> pdb=" O GLY 6 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 6 246 " --> pdb=" O HIS 6 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 6 43 " --> pdb=" O TYR 6 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU 6 270 " --> pdb=" O ILE 6 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE 6 265 " --> pdb=" O LEU 6 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 6 272 " --> pdb=" O MET 6 263 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 6 85 " --> pdb=" O VAL 6 52 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL 6 150 " --> pdb=" O ASP 6 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 6 295 " --> pdb=" O VAL 6 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 6 294 " --> pdb=" O THR 6 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 6 228 " --> pdb=" O ASN 6 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 6 175 " --> pdb=" O LEU 6 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 6 208 " --> pdb=" O LEU 6 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 6 206 " --> pdb=" O PRO 6 217 " (cutoff:3.500A) Processing sheet with id=133, first strand: chain '7' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 7 41 " --> pdb=" O GLY 7 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 7 246 " --> pdb=" O HIS 7 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 7 43 " --> pdb=" O TYR 7 246 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 7 41 " --> pdb=" O GLY 7 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 7 246 " --> pdb=" O HIS 7 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 7 43 " --> pdb=" O TYR 7 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU 7 270 " --> pdb=" O ILE 7 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE 7 265 " --> pdb=" O LEU 7 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 7 272 " --> pdb=" O MET 7 263 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 7 85 " --> pdb=" O VAL 7 52 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL 7 150 " --> pdb=" O ASP 7 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 7 295 " --> pdb=" O VAL 7 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 7 294 " --> pdb=" O THR 7 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR 7 228 " --> pdb=" O ASN 7 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE 7 175 " --> pdb=" O LEU 7 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 7 208 " --> pdb=" O LEU 7 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 7 206 " --> pdb=" O PRO 7 217 " (cutoff:3.500A) Processing sheet with id=137, first strand: chain '8' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 8 41 " --> pdb=" O GLY 8 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 8 246 " --> pdb=" O HIS 8 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 8 43 " --> pdb=" O TYR 8 246 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 8 41 " --> pdb=" O GLY 8 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR 8 246 " --> pdb=" O HIS 8 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 8 43 " --> pdb=" O TYR 8 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU 8 270 " --> pdb=" O ILE 8 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE 8 265 " --> pdb=" O LEU 8 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 8 272 " --> pdb=" O MET 8 263 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 8 85 " --> pdb=" O VAL 8 52 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL 8 150 " --> pdb=" O ASP 8 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 8 295 " --> pdb=" O VAL 8 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 8 294 " --> pdb=" O THR 8 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR 8 228 " --> pdb=" O ASN 8 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 8 175 " --> pdb=" O LEU 8 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE 8 208 " --> pdb=" O LEU 8 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 8 206 " --> pdb=" O PRO 8 217 " (cutoff:3.500A) Processing sheet with id=141, first strand: chain '9' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 9 41 " --> pdb=" O GLY 9 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 9 246 " --> pdb=" O HIS 9 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 9 43 " --> pdb=" O TYR 9 246 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS 9 41 " --> pdb=" O GLY 9 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR 9 246 " --> pdb=" O HIS 9 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR 9 43 " --> pdb=" O TYR 9 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU 9 270 " --> pdb=" O ILE 9 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE 9 265 " --> pdb=" O LEU 9 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER 9 272 " --> pdb=" O MET 9 263 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG 9 85 " --> pdb=" O VAL 9 52 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL 9 150 " --> pdb=" O ASP 9 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL 9 295 " --> pdb=" O VAL 9 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN 9 294 " --> pdb=" O THR 9 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR 9 228 " --> pdb=" O ASN 9 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE 9 175 " --> pdb=" O LEU 9 233 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE 9 208 " --> pdb=" O LEU 9 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER 9 206 " --> pdb=" O PRO 9 217 " (cutoff:3.500A) Processing sheet with id=145, first strand: chain 'a' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS a 41 " --> pdb=" O GLY a 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR a 246 " --> pdb=" O HIS a 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR a 43 " --> pdb=" O TYR a 246 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS a 41 " --> pdb=" O GLY a 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR a 246 " --> pdb=" O HIS a 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR a 43 " --> pdb=" O TYR a 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU a 270 " --> pdb=" O ILE a 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE a 265 " --> pdb=" O LEU a 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER a 272 " --> pdb=" O MET a 263 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG a 85 " --> pdb=" O VAL a 52 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL a 150 " --> pdb=" O ASP a 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL a 295 " --> pdb=" O VAL a 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN a 294 " --> pdb=" O THR a 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR a 228 " --> pdb=" O ASN a 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE a 175 " --> pdb=" O LEU a 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE a 208 " --> pdb=" O LEU a 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER a 206 " --> pdb=" O PRO a 217 " (cutoff:3.500A) Processing sheet with id=149, first strand: chain 'b' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS b 41 " --> pdb=" O GLY b 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR b 246 " --> pdb=" O HIS b 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR b 43 " --> pdb=" O TYR b 246 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS b 41 " --> pdb=" O GLY b 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR b 246 " --> pdb=" O HIS b 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR b 43 " --> pdb=" O TYR b 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU b 270 " --> pdb=" O ILE b 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE b 265 " --> pdb=" O LEU b 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER b 272 " --> pdb=" O MET b 263 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG b 85 " --> pdb=" O VAL b 52 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL b 150 " --> pdb=" O ASP b 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL b 295 " --> pdb=" O VAL b 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN b 294 " --> pdb=" O THR b 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR b 228 " --> pdb=" O ASN b 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE b 175 " --> pdb=" O LEU b 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE b 208 " --> pdb=" O LEU b 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER b 206 " --> pdb=" O PRO b 217 " (cutoff:3.500A) Processing sheet with id=153, first strand: chain 'c' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS c 41 " --> pdb=" O GLY c 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR c 246 " --> pdb=" O HIS c 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR c 43 " --> pdb=" O TYR c 246 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS c 41 " --> pdb=" O GLY c 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR c 246 " --> pdb=" O HIS c 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR c 43 " --> pdb=" O TYR c 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU c 270 " --> pdb=" O ILE c 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE c 265 " --> pdb=" O LEU c 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER c 272 " --> pdb=" O MET c 263 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG c 85 " --> pdb=" O VAL c 52 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL c 150 " --> pdb=" O ASP c 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL c 295 " --> pdb=" O VAL c 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN c 294 " --> pdb=" O THR c 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR c 228 " --> pdb=" O ASN c 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE c 175 " --> pdb=" O LEU c 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE c 208 " --> pdb=" O LEU c 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER c 206 " --> pdb=" O PRO c 217 " (cutoff:3.500A) Processing sheet with id=157, first strand: chain 'd' and resid 41 through 44 removed outlier: 6.413A pdb=" N HIS d 41 " --> pdb=" O GLY d 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR d 246 " --> pdb=" O HIS d 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR d 43 " --> pdb=" O TYR d 246 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 41 through 44 removed outlier: 6.413A pdb=" N HIS d 41 " --> pdb=" O GLY d 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR d 246 " --> pdb=" O HIS d 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR d 43 " --> pdb=" O TYR d 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU d 270 " --> pdb=" O ILE d 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE d 265 " --> pdb=" O LEU d 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER d 272 " --> pdb=" O MET d 263 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG d 85 " --> pdb=" O VAL d 52 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL d 150 " --> pdb=" O ASP d 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL d 295 " --> pdb=" O VAL d 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN d 294 " --> pdb=" O THR d 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR d 228 " --> pdb=" O ASN d 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE d 175 " --> pdb=" O LEU d 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE d 208 " --> pdb=" O LEU d 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER d 206 " --> pdb=" O PRO d 217 " (cutoff:3.500A) Processing sheet with id=161, first strand: chain 'e' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS e 41 " --> pdb=" O GLY e 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR e 246 " --> pdb=" O HIS e 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR e 43 " --> pdb=" O TYR e 246 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS e 41 " --> pdb=" O GLY e 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR e 246 " --> pdb=" O HIS e 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR e 43 " --> pdb=" O TYR e 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU e 270 " --> pdb=" O ILE e 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE e 265 " --> pdb=" O LEU e 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER e 272 " --> pdb=" O MET e 263 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 49 through 52 removed outlier: 4.051A pdb=" N ARG e 85 " --> pdb=" O VAL e 52 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL e 150 " --> pdb=" O ASP e 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL e 295 " --> pdb=" O VAL e 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN e 294 " --> pdb=" O THR e 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR e 228 " --> pdb=" O ASN e 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE e 175 " --> pdb=" O LEU e 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE e 208 " --> pdb=" O LEU e 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER e 206 " --> pdb=" O PRO e 217 " (cutoff:3.500A) Processing sheet with id=165, first strand: chain 'f' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS f 41 " --> pdb=" O GLY f 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR f 246 " --> pdb=" O HIS f 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR f 43 " --> pdb=" O TYR f 246 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS f 41 " --> pdb=" O GLY f 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR f 246 " --> pdb=" O HIS f 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR f 43 " --> pdb=" O TYR f 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU f 270 " --> pdb=" O ILE f 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE f 265 " --> pdb=" O LEU f 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER f 272 " --> pdb=" O MET f 263 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG f 85 " --> pdb=" O VAL f 52 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL f 150 " --> pdb=" O ASP f 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL f 295 " --> pdb=" O VAL f 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN f 294 " --> pdb=" O THR f 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR f 228 " --> pdb=" O ASN f 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE f 175 " --> pdb=" O LEU f 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE f 208 " --> pdb=" O LEU f 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER f 206 " --> pdb=" O PRO f 217 " (cutoff:3.500A) Processing sheet with id=169, first strand: chain 'g' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS g 41 " --> pdb=" O GLY g 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR g 246 " --> pdb=" O HIS g 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR g 43 " --> pdb=" O TYR g 246 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS g 41 " --> pdb=" O GLY g 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR g 246 " --> pdb=" O HIS g 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR g 43 " --> pdb=" O TYR g 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU g 270 " --> pdb=" O ILE g 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE g 265 " --> pdb=" O LEU g 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER g 272 " --> pdb=" O MET g 263 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG g 85 " --> pdb=" O VAL g 52 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL g 150 " --> pdb=" O ASP g 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL g 295 " --> pdb=" O VAL g 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN g 294 " --> pdb=" O THR g 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR g 228 " --> pdb=" O ASN g 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE g 175 " --> pdb=" O LEU g 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE g 208 " --> pdb=" O LEU g 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER g 206 " --> pdb=" O PRO g 217 " (cutoff:3.500A) Processing sheet with id=173, first strand: chain 'h' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS h 41 " --> pdb=" O GLY h 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR h 246 " --> pdb=" O HIS h 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR h 43 " --> pdb=" O TYR h 246 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS h 41 " --> pdb=" O GLY h 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR h 246 " --> pdb=" O HIS h 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR h 43 " --> pdb=" O TYR h 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU h 270 " --> pdb=" O ILE h 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE h 265 " --> pdb=" O LEU h 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER h 272 " --> pdb=" O MET h 263 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG h 85 " --> pdb=" O VAL h 52 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL h 150 " --> pdb=" O ASP h 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL h 295 " --> pdb=" O VAL h 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN h 294 " --> pdb=" O THR h 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR h 228 " --> pdb=" O ASN h 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE h 175 " --> pdb=" O LEU h 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE h 208 " --> pdb=" O LEU h 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER h 206 " --> pdb=" O PRO h 217 " (cutoff:3.500A) Processing sheet with id=177, first strand: chain 'i' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS i 41 " --> pdb=" O GLY i 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR i 246 " --> pdb=" O HIS i 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR i 43 " --> pdb=" O TYR i 246 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS i 41 " --> pdb=" O GLY i 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR i 246 " --> pdb=" O HIS i 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR i 43 " --> pdb=" O TYR i 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU i 270 " --> pdb=" O ILE i 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE i 265 " --> pdb=" O LEU i 270 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N SER i 272 " --> pdb=" O MET i 263 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG i 85 " --> pdb=" O VAL i 52 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL i 150 " --> pdb=" O ASP i 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL i 295 " --> pdb=" O VAL i 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN i 294 " --> pdb=" O THR i 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR i 228 " --> pdb=" O ASN i 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE i 175 " --> pdb=" O LEU i 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE i 208 " --> pdb=" O LEU i 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER i 206 " --> pdb=" O PRO i 217 " (cutoff:3.500A) Processing sheet with id=181, first strand: chain 'j' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS j 41 " --> pdb=" O GLY j 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR j 246 " --> pdb=" O HIS j 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR j 43 " --> pdb=" O TYR j 246 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS j 41 " --> pdb=" O GLY j 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR j 246 " --> pdb=" O HIS j 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR j 43 " --> pdb=" O TYR j 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU j 270 " --> pdb=" O ILE j 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE j 265 " --> pdb=" O LEU j 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER j 272 " --> pdb=" O MET j 263 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG j 85 " --> pdb=" O VAL j 52 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL j 150 " --> pdb=" O ASP j 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL j 295 " --> pdb=" O VAL j 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN j 294 " --> pdb=" O THR j 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR j 228 " --> pdb=" O ASN j 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE j 175 " --> pdb=" O LEU j 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE j 208 " --> pdb=" O LEU j 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER j 206 " --> pdb=" O PRO j 217 " (cutoff:3.500A) Processing sheet with id=185, first strand: chain 'k' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS k 41 " --> pdb=" O GLY k 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR k 246 " --> pdb=" O HIS k 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR k 43 " --> pdb=" O TYR k 246 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS k 41 " --> pdb=" O GLY k 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR k 246 " --> pdb=" O HIS k 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR k 43 " --> pdb=" O TYR k 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU k 270 " --> pdb=" O ILE k 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE k 265 " --> pdb=" O LEU k 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER k 272 " --> pdb=" O MET k 263 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG k 85 " --> pdb=" O VAL k 52 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL k 150 " --> pdb=" O ASP k 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL k 295 " --> pdb=" O VAL k 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN k 294 " --> pdb=" O THR k 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR k 228 " --> pdb=" O ASN k 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE k 175 " --> pdb=" O LEU k 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE k 208 " --> pdb=" O LEU k 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER k 206 " --> pdb=" O PRO k 217 " (cutoff:3.500A) Processing sheet with id=189, first strand: chain 'l' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS l 41 " --> pdb=" O GLY l 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR l 246 " --> pdb=" O HIS l 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR l 43 " --> pdb=" O TYR l 246 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS l 41 " --> pdb=" O GLY l 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR l 246 " --> pdb=" O HIS l 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR l 43 " --> pdb=" O TYR l 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU l 270 " --> pdb=" O ILE l 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE l 265 " --> pdb=" O LEU l 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER l 272 " --> pdb=" O MET l 263 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG l 85 " --> pdb=" O VAL l 52 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL l 150 " --> pdb=" O ASP l 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL l 295 " --> pdb=" O VAL l 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN l 294 " --> pdb=" O THR l 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR l 228 " --> pdb=" O ASN l 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE l 175 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE l 208 " --> pdb=" O LEU l 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER l 206 " --> pdb=" O PRO l 217 " (cutoff:3.500A) Processing sheet with id=193, first strand: chain 'm' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS m 41 " --> pdb=" O GLY m 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR m 246 " --> pdb=" O HIS m 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR m 43 " --> pdb=" O TYR m 246 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS m 41 " --> pdb=" O GLY m 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR m 246 " --> pdb=" O HIS m 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR m 43 " --> pdb=" O TYR m 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU m 270 " --> pdb=" O ILE m 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE m 265 " --> pdb=" O LEU m 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER m 272 " --> pdb=" O MET m 263 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG m 85 " --> pdb=" O VAL m 52 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL m 150 " --> pdb=" O ASP m 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL m 295 " --> pdb=" O VAL m 150 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ASN m 294 " --> pdb=" O THR m 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR m 228 " --> pdb=" O ASN m 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE m 175 " --> pdb=" O LEU m 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE m 208 " --> pdb=" O LEU m 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER m 206 " --> pdb=" O PRO m 217 " (cutoff:3.500A) Processing sheet with id=197, first strand: chain 'n' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS n 41 " --> pdb=" O GLY n 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR n 246 " --> pdb=" O HIS n 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR n 43 " --> pdb=" O TYR n 246 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS n 41 " --> pdb=" O GLY n 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR n 246 " --> pdb=" O HIS n 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR n 43 " --> pdb=" O TYR n 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU n 270 " --> pdb=" O ILE n 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE n 265 " --> pdb=" O LEU n 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER n 272 " --> pdb=" O MET n 263 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 49 through 52 removed outlier: 4.051A pdb=" N ARG n 85 " --> pdb=" O VAL n 52 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL n 150 " --> pdb=" O ASP n 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL n 295 " --> pdb=" O VAL n 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN n 294 " --> pdb=" O THR n 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR n 228 " --> pdb=" O ASN n 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE n 175 " --> pdb=" O LEU n 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE n 208 " --> pdb=" O LEU n 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER n 206 " --> pdb=" O PRO n 217 " (cutoff:3.500A) Processing sheet with id=201, first strand: chain 'o' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS o 41 " --> pdb=" O GLY o 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR o 246 " --> pdb=" O HIS o 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR o 43 " --> pdb=" O TYR o 246 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS o 41 " --> pdb=" O GLY o 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR o 246 " --> pdb=" O HIS o 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR o 43 " --> pdb=" O TYR o 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU o 270 " --> pdb=" O ILE o 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE o 265 " --> pdb=" O LEU o 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER o 272 " --> pdb=" O MET o 263 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG o 85 " --> pdb=" O VAL o 52 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL o 150 " --> pdb=" O ASP o 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL o 295 " --> pdb=" O VAL o 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN o 294 " --> pdb=" O THR o 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR o 228 " --> pdb=" O ASN o 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE o 175 " --> pdb=" O LEU o 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE o 208 " --> pdb=" O LEU o 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER o 206 " --> pdb=" O PRO o 217 " (cutoff:3.500A) Processing sheet with id=205, first strand: chain 'p' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS p 41 " --> pdb=" O GLY p 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR p 246 " --> pdb=" O HIS p 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR p 43 " --> pdb=" O TYR p 246 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS p 41 " --> pdb=" O GLY p 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR p 246 " --> pdb=" O HIS p 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR p 43 " --> pdb=" O TYR p 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU p 270 " --> pdb=" O ILE p 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE p 265 " --> pdb=" O LEU p 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER p 272 " --> pdb=" O MET p 263 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG p 85 " --> pdb=" O VAL p 52 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL p 150 " --> pdb=" O ASP p 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL p 295 " --> pdb=" O VAL p 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN p 294 " --> pdb=" O THR p 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR p 228 " --> pdb=" O ASN p 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE p 175 " --> pdb=" O LEU p 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE p 208 " --> pdb=" O LEU p 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER p 206 " --> pdb=" O PRO p 217 " (cutoff:3.500A) Processing sheet with id=209, first strand: chain 'q' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS q 41 " --> pdb=" O GLY q 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR q 246 " --> pdb=" O HIS q 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR q 43 " --> pdb=" O TYR q 246 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS q 41 " --> pdb=" O GLY q 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR q 246 " --> pdb=" O HIS q 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR q 43 " --> pdb=" O TYR q 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU q 270 " --> pdb=" O ILE q 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE q 265 " --> pdb=" O LEU q 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER q 272 " --> pdb=" O MET q 263 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG q 85 " --> pdb=" O VAL q 52 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL q 150 " --> pdb=" O ASP q 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL q 295 " --> pdb=" O VAL q 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN q 294 " --> pdb=" O THR q 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR q 228 " --> pdb=" O ASN q 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE q 175 " --> pdb=" O LEU q 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE q 208 " --> pdb=" O LEU q 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER q 206 " --> pdb=" O PRO q 217 " (cutoff:3.500A) Processing sheet with id=213, first strand: chain 'r' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS r 41 " --> pdb=" O GLY r 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR r 246 " --> pdb=" O HIS r 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR r 43 " --> pdb=" O TYR r 246 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS r 41 " --> pdb=" O GLY r 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR r 246 " --> pdb=" O HIS r 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR r 43 " --> pdb=" O TYR r 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU r 270 " --> pdb=" O ILE r 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE r 265 " --> pdb=" O LEU r 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER r 272 " --> pdb=" O MET r 263 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG r 85 " --> pdb=" O VAL r 52 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL r 150 " --> pdb=" O ASP r 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL r 295 " --> pdb=" O VAL r 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN r 294 " --> pdb=" O THR r 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR r 228 " --> pdb=" O ASN r 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE r 175 " --> pdb=" O LEU r 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE r 208 " --> pdb=" O LEU r 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER r 206 " --> pdb=" O PRO r 217 " (cutoff:3.500A) Processing sheet with id=217, first strand: chain 's' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS s 41 " --> pdb=" O GLY s 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR s 246 " --> pdb=" O HIS s 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR s 43 " --> pdb=" O TYR s 246 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS s 41 " --> pdb=" O GLY s 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR s 246 " --> pdb=" O HIS s 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR s 43 " --> pdb=" O TYR s 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU s 270 " --> pdb=" O ILE s 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE s 265 " --> pdb=" O LEU s 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER s 272 " --> pdb=" O MET s 263 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG s 85 " --> pdb=" O VAL s 52 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL s 150 " --> pdb=" O ASP s 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL s 295 " --> pdb=" O VAL s 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN s 294 " --> pdb=" O THR s 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR s 228 " --> pdb=" O ASN s 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE s 175 " --> pdb=" O LEU s 233 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE s 208 " --> pdb=" O LEU s 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER s 206 " --> pdb=" O PRO s 217 " (cutoff:3.500A) Processing sheet with id=221, first strand: chain 't' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS t 41 " --> pdb=" O GLY t 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR t 246 " --> pdb=" O HIS t 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR t 43 " --> pdb=" O TYR t 246 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS t 41 " --> pdb=" O GLY t 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR t 246 " --> pdb=" O HIS t 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR t 43 " --> pdb=" O TYR t 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU t 270 " --> pdb=" O ILE t 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE t 265 " --> pdb=" O LEU t 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER t 272 " --> pdb=" O MET t 263 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG t 85 " --> pdb=" O VAL t 52 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL t 150 " --> pdb=" O ASP t 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL t 295 " --> pdb=" O VAL t 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN t 294 " --> pdb=" O THR t 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR t 228 " --> pdb=" O ASN t 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE t 175 " --> pdb=" O LEU t 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE t 208 " --> pdb=" O LEU t 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER t 206 " --> pdb=" O PRO t 217 " (cutoff:3.500A) Processing sheet with id=225, first strand: chain 'u' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS u 41 " --> pdb=" O GLY u 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR u 246 " --> pdb=" O HIS u 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR u 43 " --> pdb=" O TYR u 246 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS u 41 " --> pdb=" O GLY u 244 " (cutoff:3.500A) removed outlier: 7.686A pdb=" N TYR u 246 " --> pdb=" O HIS u 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR u 43 " --> pdb=" O TYR u 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU u 270 " --> pdb=" O ILE u 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE u 265 " --> pdb=" O LEU u 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER u 272 " --> pdb=" O MET u 263 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG u 85 " --> pdb=" O VAL u 52 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL u 150 " --> pdb=" O ASP u 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL u 295 " --> pdb=" O VAL u 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN u 294 " --> pdb=" O THR u 228 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N THR u 228 " --> pdb=" O ASN u 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE u 175 " --> pdb=" O LEU u 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE u 208 " --> pdb=" O LEU u 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER u 206 " --> pdb=" O PRO u 217 " (cutoff:3.500A) Processing sheet with id=229, first strand: chain 'v' and resid 41 through 44 removed outlier: 6.413A pdb=" N HIS v 41 " --> pdb=" O GLY v 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR v 246 " --> pdb=" O HIS v 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR v 43 " --> pdb=" O TYR v 246 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 41 through 44 removed outlier: 6.413A pdb=" N HIS v 41 " --> pdb=" O GLY v 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR v 246 " --> pdb=" O HIS v 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR v 43 " --> pdb=" O TYR v 246 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N LEU v 270 " --> pdb=" O ILE v 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE v 265 " --> pdb=" O LEU v 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER v 272 " --> pdb=" O MET v 263 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG v 85 " --> pdb=" O VAL v 52 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 149 through 151 removed outlier: 6.675A pdb=" N VAL v 150 " --> pdb=" O ASP v 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL v 295 " --> pdb=" O VAL v 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN v 294 " --> pdb=" O THR v 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR v 228 " --> pdb=" O ASN v 294 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE v 175 " --> pdb=" O LEU v 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE v 208 " --> pdb=" O LEU v 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER v 206 " --> pdb=" O PRO v 217 " (cutoff:3.500A) Processing sheet with id=233, first strand: chain 'w' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS w 41 " --> pdb=" O GLY w 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR w 246 " --> pdb=" O HIS w 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR w 43 " --> pdb=" O TYR w 246 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 41 through 44 removed outlier: 6.412A pdb=" N HIS w 41 " --> pdb=" O GLY w 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR w 246 " --> pdb=" O HIS w 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR w 43 " --> pdb=" O TYR w 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU w 270 " --> pdb=" O ILE w 265 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N ILE w 265 " --> pdb=" O LEU w 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER w 272 " --> pdb=" O MET w 263 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG w 85 " --> pdb=" O VAL w 52 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL w 150 " --> pdb=" O ASP w 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL w 295 " --> pdb=" O VAL w 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN w 294 " --> pdb=" O THR w 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR w 228 " --> pdb=" O ASN w 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE w 175 " --> pdb=" O LEU w 233 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ILE w 208 " --> pdb=" O LEU w 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER w 206 " --> pdb=" O PRO w 217 " (cutoff:3.500A) Processing sheet with id=237, first strand: chain 'x' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS x 41 " --> pdb=" O GLY x 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR x 246 " --> pdb=" O HIS x 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR x 43 " --> pdb=" O TYR x 246 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 41 through 44 removed outlier: 6.411A pdb=" N HIS x 41 " --> pdb=" O GLY x 244 " (cutoff:3.500A) removed outlier: 7.685A pdb=" N TYR x 246 " --> pdb=" O HIS x 41 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N THR x 43 " --> pdb=" O TYR x 246 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N LEU x 270 " --> pdb=" O ILE x 265 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE x 265 " --> pdb=" O LEU x 270 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N SER x 272 " --> pdb=" O MET x 263 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 49 through 52 removed outlier: 4.050A pdb=" N ARG x 85 " --> pdb=" O VAL x 52 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 149 through 151 removed outlier: 6.676A pdb=" N VAL x 150 " --> pdb=" O ASP x 293 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N VAL x 295 " --> pdb=" O VAL x 150 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ASN x 294 " --> pdb=" O THR x 228 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N THR x 228 " --> pdb=" O ASN x 294 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N PHE x 175 " --> pdb=" O LEU x 233 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ILE x 208 " --> pdb=" O LEU x 215 " (cutoff:3.500A) removed outlier: 11.098A pdb=" N SER x 206 " --> pdb=" O PRO x 217 " (cutoff:3.500A) 5400 hydrogen bonds defined for protein. 15660 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: 89.44 Time building geometry restraints manager: 40.32 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 44460 1.34 - 1.45: 14185 1.45 - 1.57: 77135 1.57 - 1.68: 0 1.68 - 1.80: 480 Bond restraints: 136260 Sorted by residual: bond pdb=" CG PRO U 33 " pdb=" CD PRO U 33 " ideal model delta sigma weight residual 1.503 1.464 0.039 3.40e-02 8.65e+02 1.34e+00 bond pdb=" CG PRO 3 33 " pdb=" CD PRO 3 33 " ideal model delta sigma weight residual 1.503 1.464 0.039 3.40e-02 8.65e+02 1.34e+00 bond pdb=" CG PRO 6 33 " pdb=" CD PRO 6 33 " ideal model delta sigma weight residual 1.503 1.464 0.039 3.40e-02 8.65e+02 1.34e+00 bond pdb=" CG PRO g 33 " pdb=" CD PRO g 33 " ideal model delta sigma weight residual 1.503 1.464 0.039 3.40e-02 8.65e+02 1.34e+00 bond pdb=" CG PRO k 33 " pdb=" CD PRO k 33 " ideal model delta sigma weight residual 1.503 1.464 0.039 3.40e-02 8.65e+02 1.34e+00 ... (remaining 136255 not shown) Histogram of bond angle deviations from ideal: 99.77 - 106.63: 4200 106.63 - 113.49: 76721 113.49 - 120.35: 49734 120.35 - 127.21: 53477 127.21 - 134.07: 1568 Bond angle restraints: 185700 Sorted by residual: angle pdb=" C ARG w 193 " pdb=" N GLY w 194 " pdb=" CA GLY w 194 " ideal model delta sigma weight residual 122.46 114.41 8.05 2.90e+00 1.19e-01 7.70e+00 angle pdb=" C ARG f 193 " pdb=" N GLY f 194 " pdb=" CA GLY f 194 " ideal model delta sigma weight residual 122.46 114.41 8.05 2.90e+00 1.19e-01 7.70e+00 angle pdb=" C ARG J 193 " pdb=" N GLY J 194 " pdb=" CA GLY J 194 " ideal model delta sigma weight residual 122.46 114.41 8.05 2.90e+00 1.19e-01 7.70e+00 angle pdb=" C ARG Y 193 " pdb=" N GLY Y 194 " pdb=" CA GLY Y 194 " ideal model delta sigma weight residual 122.46 114.41 8.05 2.90e+00 1.19e-01 7.70e+00 angle pdb=" C ARG K 193 " pdb=" N GLY K 194 " pdb=" CA GLY K 194 " ideal model delta sigma weight residual 122.46 114.41 8.05 2.90e+00 1.19e-01 7.70e+00 ... (remaining 185695 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.60: 76270 17.60 - 35.21: 4850 35.21 - 52.81: 1020 52.81 - 70.42: 120 70.42 - 88.02: 180 Dihedral angle restraints: 82440 sinusoidal: 33420 harmonic: 49020 Sorted by residual: dihedral pdb=" CA LEU 6 233 " pdb=" C LEU 6 233 " pdb=" N ARG 6 234 " pdb=" CA ARG 6 234 " ideal model delta harmonic sigma weight residual 180.00 159.36 20.64 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA LEU x 233 " pdb=" C LEU x 233 " pdb=" N ARG x 234 " pdb=" CA ARG x 234 " ideal model delta harmonic sigma weight residual 180.00 159.36 20.64 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA LEU L 233 " pdb=" C LEU L 233 " pdb=" N ARG L 234 " pdb=" CA ARG L 234 " ideal model delta harmonic sigma weight residual 180.00 159.36 20.64 0 5.00e+00 4.00e-02 1.70e+01 ... (remaining 82437 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 10793 0.033 - 0.065: 6891 0.065 - 0.097: 2371 0.097 - 0.130: 1245 0.130 - 0.162: 180 Chirality restraints: 21480 Sorted by residual: chirality pdb=" CA PRO F 248 " pdb=" N PRO F 248 " pdb=" C PRO F 248 " pdb=" CB PRO F 248 " both_signs ideal model delta sigma weight residual False 2.72 2.56 0.16 2.00e-01 2.50e+01 6.58e-01 chirality pdb=" CA PRO g 248 " pdb=" N PRO g 248 " pdb=" C PRO g 248 " pdb=" CB PRO g 248 " both_signs ideal model delta sigma weight residual False 2.72 2.56 0.16 2.00e-01 2.50e+01 6.58e-01 chirality pdb=" CA PRO R 248 " pdb=" N PRO R 248 " pdb=" C PRO R 248 " pdb=" CB PRO R 248 " both_signs ideal model delta sigma weight residual False 2.72 2.56 0.16 2.00e-01 2.50e+01 6.58e-01 ... (remaining 21477 not shown) Planarity restraints: 24000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C HIS u 179 " -0.032 5.00e-02 4.00e+02 4.75e-02 3.61e+00 pdb=" N PRO u 180 " 0.082 5.00e-02 4.00e+02 pdb=" CA PRO u 180 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO u 180 " -0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C HIS 8 179 " 0.032 5.00e-02 4.00e+02 4.75e-02 3.61e+00 pdb=" N PRO 8 180 " -0.082 5.00e-02 4.00e+02 pdb=" CA PRO 8 180 " 0.024 5.00e-02 4.00e+02 pdb=" CD PRO 8 180 " 0.027 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C HIS W 179 " -0.032 5.00e-02 4.00e+02 4.75e-02 3.61e+00 pdb=" N PRO W 180 " 0.082 5.00e-02 4.00e+02 pdb=" CA PRO W 180 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO W 180 " -0.027 5.00e-02 4.00e+02 ... (remaining 23997 not shown) Histogram of nonbonded interaction distances: 1.48 - 2.17: 60 2.17 - 2.85: 43231 2.85 - 3.53: 166258 3.53 - 4.22: 329250 4.22 - 4.90: 576306 Nonbonded interactions: 1115105 Sorted by model distance: nonbonded pdb=" NH2 ARG P 29 " pdb=" OD1 ASP T 286 " model vdw 1.483 2.520 nonbonded pdb=" OD1 ASP W 286 " pdb=" NH2 ARG X 29 " model vdw 1.483 2.520 nonbonded pdb=" OD1 ASP q 286 " pdb=" NH2 ARG r 29 " model vdw 1.483 2.520 nonbonded pdb=" OD1 ASP u 286 " pdb=" NH2 ARG v 29 " model vdw 1.483 2.520 nonbonded pdb=" OD1 ASP N 286 " pdb=" NH2 ARG O 29 " model vdw 1.483 2.520 ... (remaining 1115100 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '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 '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' } 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: 2.070 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: 0.100 Extract box with map and model: 14.240 Check model and map are aligned: 1.430 Set scattering table: 0.920 Process input model: 295.330 Find NCS groups from input model: 7.540 Set up NCS constraints: 1.730 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:10.730 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 334.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8551 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 : 0.007 0.041 136260 Z= 0.460 Angle : 0.679 8.046 185700 Z= 0.372 Chirality : 0.050 0.162 21480 Planarity : 0.006 0.048 24000 Dihedral : 12.895 88.024 50760 Min Nonbonded Distance : 1.483 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 0.41 % Allowed : 6.71 % Favored : 92.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.76 (0.06), residues: 16560 helix: -0.68 (0.07), residues: 4200 sheet: 0.58 (0.07), residues: 3780 loop : -0.86 (0.06), residues: 8580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP i 170 HIS 0.004 0.001 HIS Q 110 PHE 0.018 0.002 PHE f 176 TYR 0.013 0.002 TYR J 50 ARG 0.006 0.001 ARG Q 234 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1524 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1464 time to evaluate : 11.139 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8758 (mtp) REVERT: D 56 LYS cc_start: 0.9135 (ttpt) cc_final: 0.8868 (ttpt) REVERT: D 256 MET cc_start: 0.8933 (ttp) cc_final: 0.8528 (ttm) REVERT: E 54 GLN cc_start: 0.8307 (mt0) cc_final: 0.8030 (mm110) REVERT: E 299 GLN cc_start: 0.8589 (mt0) cc_final: 0.8310 (mm110) REVERT: F 54 GLN cc_start: 0.8309 (mt0) cc_final: 0.8034 (mm110) REVERT: F 299 GLN cc_start: 0.8586 (mt0) cc_final: 0.8317 (mm110) REVERT: I 263 MET cc_start: 0.9152 (mtp) cc_final: 0.8767 (mtp) REVERT: J 256 MET cc_start: 0.8931 (ttp) cc_final: 0.8526 (ttm) REVERT: K 56 LYS cc_start: 0.9132 (ttpt) cc_final: 0.8865 (ttpt) REVERT: K 256 MET cc_start: 0.8930 (ttp) cc_final: 0.8527 (ttm) REVERT: L 54 GLN cc_start: 0.8308 (mt0) cc_final: 0.8035 (mm110) REVERT: L 299 GLN cc_start: 0.8588 (mt0) cc_final: 0.8308 (mm110) REVERT: O 263 MET cc_start: 0.9148 (mtp) cc_final: 0.8777 (mtp) REVERT: P 263 MET cc_start: 0.9149 (mtp) cc_final: 0.8760 (mtp) REVERT: Q 256 MET cc_start: 0.8933 (ttp) cc_final: 0.8525 (ttm) REVERT: R 54 GLN cc_start: 0.8304 (mt0) cc_final: 0.8027 (mm110) REVERT: R 299 GLN cc_start: 0.8586 (mt0) cc_final: 0.8309 (mm110) REVERT: U 54 GLN cc_start: 0.8309 (mt0) cc_final: 0.8034 (mm110) REVERT: U 299 GLN cc_start: 0.8587 (mt0) cc_final: 0.8316 (mm110) REVERT: X 263 MET cc_start: 0.9153 (mtp) cc_final: 0.8768 (mtp) REVERT: Y 56 LYS cc_start: 0.9142 (ttpt) cc_final: 0.8871 (ttpt) REVERT: Y 256 MET cc_start: 0.8932 (ttp) cc_final: 0.8527 (ttm) REVERT: 1 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8758 (mtp) REVERT: 2 56 LYS cc_start: 0.9148 (ttpt) cc_final: 0.8873 (ttpt) REVERT: 2 256 MET cc_start: 0.8933 (ttp) cc_final: 0.8529 (ttm) REVERT: 3 54 GLN cc_start: 0.8308 (mt0) cc_final: 0.8031 (mm110) REVERT: 3 299 GLN cc_start: 0.8588 (mt0) cc_final: 0.8311 (mm110) REVERT: 4 263 MET cc_start: 0.9150 (mtp) cc_final: 0.8764 (mtp) REVERT: 5 256 MET cc_start: 0.8934 (ttp) cc_final: 0.8526 (ttm) REVERT: 6 54 GLN cc_start: 0.8304 (mt0) cc_final: 0.8030 (mm110) REVERT: 6 299 GLN cc_start: 0.8587 (mt0) cc_final: 0.8308 (mm110) REVERT: 9 256 MET cc_start: 0.8930 (ttp) cc_final: 0.8527 (ttm) REVERT: a 54 GLN cc_start: 0.8307 (mt0) cc_final: 0.8037 (mm110) REVERT: a 299 GLN cc_start: 0.8588 (mt0) cc_final: 0.8310 (mm110) REVERT: d 263 MET cc_start: 0.9148 (mtp) cc_final: 0.8778 (mtp) REVERT: e 263 MET cc_start: 0.9151 (mtp) cc_final: 0.8762 (mtp) REVERT: f 56 LYS cc_start: 0.9142 (ttpt) cc_final: 0.8870 (ttpt) REVERT: f 256 MET cc_start: 0.8934 (ttp) cc_final: 0.8526 (ttm) REVERT: g 54 GLN cc_start: 0.8305 (mt0) cc_final: 0.8028 (mm110) REVERT: g 299 GLN cc_start: 0.8586 (mt0) cc_final: 0.8307 (mm110) REVERT: j 256 MET cc_start: 0.8930 (ttp) cc_final: 0.8525 (ttm) REVERT: k 54 GLN cc_start: 0.8306 (mt0) cc_final: 0.8034 (mm110) REVERT: k 299 GLN cc_start: 0.8588 (mt0) cc_final: 0.8310 (mm110) REVERT: n 263 MET cc_start: 0.9148 (mtp) cc_final: 0.8775 (mtp) REVERT: o 54 GLN cc_start: 0.8310 (mt0) cc_final: 0.8034 (mm110) REVERT: o 299 GLN cc_start: 0.8586 (mt0) cc_final: 0.8315 (mm110) REVERT: r 263 MET cc_start: 0.9152 (mtp) cc_final: 0.8769 (mtp) REVERT: s 256 MET cc_start: 0.8931 (ttp) cc_final: 0.8527 (ttm) REVERT: v 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8759 (mtp) REVERT: w 256 MET cc_start: 0.8934 (ttp) cc_final: 0.8527 (ttm) REVERT: x 54 GLN cc_start: 0.8307 (mt0) cc_final: 0.8032 (mm110) REVERT: x 299 GLN cc_start: 0.8589 (mt0) cc_final: 0.8312 (mm110) outliers start: 60 outliers final: 0 residues processed: 1464 average time/residue: 2.8856 time to fit residues: 5448.3952 Evaluate side-chains 991 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 991 time to evaluate : 10.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1418 optimal weight: 0.0030 chunk 1273 optimal weight: 2.9990 chunk 706 optimal weight: 5.9990 chunk 434 optimal weight: 0.7980 chunk 858 optimal weight: 4.9990 chunk 680 optimal weight: 7.9990 chunk 1316 optimal weight: 5.9990 chunk 509 optimal weight: 7.9990 chunk 800 optimal weight: 7.9990 chunk 980 optimal weight: 7.9990 chunk 1525 optimal weight: 2.9990 overall best weight: 2.3596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 20 ASN D 254 GLN I 20 ASN J 254 GLN K 254 GLN O 20 ASN P 20 ASN Q 254 GLN X 20 ASN Y 254 GLN 1 20 ASN 2 254 GLN 4 20 ASN 5 254 GLN 9 254 GLN d 20 ASN e 20 ASN f 254 GLN j 254 GLN n 20 ASN r 20 ASN s 254 GLN v 20 ASN w 254 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8523 moved from start: 0.1446 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 136260 Z= 0.245 Angle : 0.549 5.921 185700 Z= 0.279 Chirality : 0.045 0.139 21480 Planarity : 0.006 0.048 24000 Dihedral : 5.286 20.262 18720 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 5.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 1.48 % Allowed : 10.15 % Favored : 88.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.06), residues: 16560 helix: 0.00 (0.07), residues: 4260 sheet: 0.58 (0.07), residues: 3780 loop : -0.87 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP f 35 HIS 0.003 0.001 HIS P 110 PHE 0.014 0.001 PHE A 176 TYR 0.015 0.001 TYR j 50 ARG 0.005 0.001 ARG U 29 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1379 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1163 time to evaluate : 11.226 Fit side-chains REVERT: A 29 ARG cc_start: 0.7810 (ptm160) cc_final: 0.7366 (ttp-110) REVERT: B 54 GLN cc_start: 0.8205 (mt0) cc_final: 0.7983 (mm110) REVERT: C 171 LYS cc_start: 0.8306 (OUTLIER) cc_final: 0.7884 (mttp) REVERT: C 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7544 (m-40) REVERT: C 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8821 (mtp) REVERT: D 54 GLN cc_start: 0.8199 (mt0) cc_final: 0.7970 (mt0) REVERT: D 137 GLU cc_start: 0.7466 (tp30) cc_final: 0.7221 (tm-30) REVERT: D 256 MET cc_start: 0.8966 (ttp) cc_final: 0.8475 (ttm) REVERT: E 171 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.7922 (mptt) REVERT: F 171 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7925 (mptt) REVERT: G 29 ARG cc_start: 0.7806 (ptm160) cc_final: 0.7366 (ttp-110) REVERT: H 54 GLN cc_start: 0.8215 (mt0) cc_final: 0.7997 (mm110) REVERT: I 171 LYS cc_start: 0.8300 (OUTLIER) cc_final: 0.7873 (mttp) REVERT: I 225 ASN cc_start: 0.7914 (m110) cc_final: 0.7543 (m-40) REVERT: I 263 MET cc_start: 0.9157 (mtp) cc_final: 0.8824 (mtp) REVERT: J 54 GLN cc_start: 0.8212 (mt0) cc_final: 0.7985 (mt0) REVERT: J 137 GLU cc_start: 0.7477 (tp30) cc_final: 0.7223 (tm-30) REVERT: J 256 MET cc_start: 0.8964 (ttp) cc_final: 0.8472 (ttm) REVERT: K 54 GLN cc_start: 0.8199 (mt0) cc_final: 0.7975 (mt0) REVERT: K 137 GLU cc_start: 0.7464 (tp30) cc_final: 0.7222 (tm-30) REVERT: K 256 MET cc_start: 0.8966 (ttp) cc_final: 0.8473 (ttm) REVERT: L 171 LYS cc_start: 0.8404 (OUTLIER) cc_final: 0.7921 (mptt) REVERT: L 299 GLN cc_start: 0.8542 (mt0) cc_final: 0.8341 (mm110) REVERT: M 29 ARG cc_start: 0.7809 (ptm160) cc_final: 0.7365 (ttp-110) REVERT: N 54 GLN cc_start: 0.8204 (mt0) cc_final: 0.7987 (mm110) REVERT: O 171 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7885 (mttp) REVERT: O 225 ASN cc_start: 0.7928 (m110) cc_final: 0.7548 (m-40) REVERT: O 263 MET cc_start: 0.9156 (mtp) cc_final: 0.8833 (mtp) REVERT: P 171 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.7890 (mttp) REVERT: P 225 ASN cc_start: 0.7908 (m110) cc_final: 0.7541 (m-40) REVERT: P 263 MET cc_start: 0.9158 (mtp) cc_final: 0.8822 (mtp) REVERT: Q 54 GLN cc_start: 0.8202 (mt0) cc_final: 0.7979 (mt0) REVERT: Q 137 GLU cc_start: 0.7471 (tp30) cc_final: 0.7236 (tm-30) REVERT: Q 256 MET cc_start: 0.8970 (ttp) cc_final: 0.8474 (ttm) REVERT: R 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7918 (mptt) REVERT: S 29 ARG cc_start: 0.7808 (ptm160) cc_final: 0.7366 (ttp-110) REVERT: T 54 GLN cc_start: 0.8205 (mt0) cc_final: 0.7983 (mm110) REVERT: U 171 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.7934 (mptt) REVERT: V 29 ARG cc_start: 0.7804 (ptm160) cc_final: 0.7367 (ttp-110) REVERT: W 54 GLN cc_start: 0.8214 (mt0) cc_final: 0.7995 (mm110) REVERT: X 171 LYS cc_start: 0.8301 (OUTLIER) cc_final: 0.7873 (mttp) REVERT: X 225 ASN cc_start: 0.7929 (m110) cc_final: 0.7552 (m-40) REVERT: X 263 MET cc_start: 0.9158 (mtp) cc_final: 0.8824 (mtp) REVERT: Y 54 GLN cc_start: 0.8209 (mt0) cc_final: 0.7983 (mt0) REVERT: Y 137 GLU cc_start: 0.7477 (tp30) cc_final: 0.7223 (tm-30) REVERT: Y 256 MET cc_start: 0.8965 (ttp) cc_final: 0.8469 (ttm) REVERT: Z 29 ARG cc_start: 0.7809 (ptm160) cc_final: 0.7368 (ttp-110) REVERT: 0 54 GLN cc_start: 0.8206 (mt0) cc_final: 0.7983 (mm110) REVERT: 1 171 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7884 (mttp) REVERT: 1 225 ASN cc_start: 0.7925 (m110) cc_final: 0.7553 (m-40) REVERT: 1 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8819 (mtp) REVERT: 2 54 GLN cc_start: 0.8201 (mt0) cc_final: 0.7972 (mt0) REVERT: 2 137 GLU cc_start: 0.7466 (tp30) cc_final: 0.7221 (tm-30) REVERT: 2 256 MET cc_start: 0.8965 (ttp) cc_final: 0.8473 (ttm) REVERT: 3 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7931 (mptt) REVERT: 4 171 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.7891 (mttp) REVERT: 4 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7541 (m-40) REVERT: 4 263 MET cc_start: 0.9159 (mtp) cc_final: 0.8823 (mtp) REVERT: 5 54 GLN cc_start: 0.8202 (mt0) cc_final: 0.7980 (mt0) REVERT: 5 137 GLU cc_start: 0.7472 (tp30) cc_final: 0.7237 (tm-30) REVERT: 5 256 MET cc_start: 0.8970 (ttp) cc_final: 0.8470 (ttm) REVERT: 6 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7918 (mptt) REVERT: 7 29 ARG cc_start: 0.7806 (ptm160) cc_final: 0.7367 (ttp-110) REVERT: 8 54 GLN cc_start: 0.8205 (mt0) cc_final: 0.7983 (mm110) REVERT: 9 54 GLN cc_start: 0.8206 (mt0) cc_final: 0.7982 (mt0) REVERT: 9 137 GLU cc_start: 0.7465 (tp30) cc_final: 0.7236 (tm-30) REVERT: 9 256 MET cc_start: 0.8964 (ttp) cc_final: 0.8468 (ttm) REVERT: a 171 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7920 (mptt) REVERT: b 29 ARG cc_start: 0.7806 (ptm160) cc_final: 0.7365 (ttp-110) REVERT: c 54 GLN cc_start: 0.8204 (mt0) cc_final: 0.7988 (mm110) REVERT: d 171 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.7886 (mttp) REVERT: d 225 ASN cc_start: 0.7912 (m110) cc_final: 0.7545 (m-40) REVERT: d 263 MET cc_start: 0.9156 (mtp) cc_final: 0.8835 (mtp) REVERT: e 171 LYS cc_start: 0.8304 (OUTLIER) cc_final: 0.7890 (mttp) REVERT: e 225 ASN cc_start: 0.7922 (m110) cc_final: 0.7549 (m-40) REVERT: e 263 MET cc_start: 0.9158 (mtp) cc_final: 0.8820 (mtp) REVERT: f 54 GLN cc_start: 0.8200 (mt0) cc_final: 0.7975 (mt0) REVERT: f 137 GLU cc_start: 0.7471 (tp30) cc_final: 0.7224 (tm-30) REVERT: f 256 MET cc_start: 0.8970 (ttp) cc_final: 0.8469 (ttm) REVERT: g 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7918 (mptt) REVERT: h 29 ARG cc_start: 0.7808 (ptm160) cc_final: 0.7366 (ttp-110) REVERT: i 54 GLN cc_start: 0.8206 (mt0) cc_final: 0.7982 (mm110) REVERT: j 54 GLN cc_start: 0.8206 (mt0) cc_final: 0.7980 (mt0) REVERT: j 137 GLU cc_start: 0.7464 (tp30) cc_final: 0.7235 (tm-30) REVERT: j 256 MET cc_start: 0.8964 (ttp) cc_final: 0.8470 (ttm) REVERT: k 171 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.7921 (mptt) REVERT: k 299 GLN cc_start: 0.8542 (mt0) cc_final: 0.8342 (mm110) REVERT: l 29 ARG cc_start: 0.7808 (ptm160) cc_final: 0.7365 (ttp-110) REVERT: m 54 GLN cc_start: 0.8203 (mt0) cc_final: 0.7988 (mm110) REVERT: n 171 LYS cc_start: 0.8297 (OUTLIER) cc_final: 0.7885 (mttp) REVERT: n 225 ASN cc_start: 0.7912 (m110) cc_final: 0.7546 (m-40) REVERT: n 263 MET cc_start: 0.9155 (mtp) cc_final: 0.8834 (mtp) REVERT: o 171 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.7926 (mptt) REVERT: p 29 ARG cc_start: 0.7805 (ptm160) cc_final: 0.7367 (ttp-110) REVERT: q 54 GLN cc_start: 0.8215 (mt0) cc_final: 0.7996 (mm110) REVERT: r 171 LYS cc_start: 0.8300 (OUTLIER) cc_final: 0.7873 (mttp) REVERT: r 225 ASN cc_start: 0.7931 (m110) cc_final: 0.7549 (m-40) REVERT: r 263 MET cc_start: 0.9158 (mtp) cc_final: 0.8825 (mtp) REVERT: s 54 GLN cc_start: 0.8212 (mt0) cc_final: 0.7984 (mt0) REVERT: s 137 GLU cc_start: 0.7478 (tp30) cc_final: 0.7225 (tm-30) REVERT: s 256 MET cc_start: 0.8966 (ttp) cc_final: 0.8472 (ttm) REVERT: t 29 ARG cc_start: 0.7809 (ptm160) cc_final: 0.7366 (ttp-110) REVERT: u 54 GLN cc_start: 0.8205 (mt0) cc_final: 0.7983 (mm110) REVERT: v 171 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7885 (mttp) REVERT: v 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7544 (m-40) REVERT: v 263 MET cc_start: 0.9145 (mtp) cc_final: 0.8823 (mtp) REVERT: w 54 GLN cc_start: 0.8205 (mt0) cc_final: 0.7977 (mt0) REVERT: w 137 GLU cc_start: 0.7468 (tp30) cc_final: 0.7235 (tm-30) REVERT: w 256 MET cc_start: 0.8966 (ttp) cc_final: 0.8473 (ttm) REVERT: x 171 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.7921 (mptt) outliers start: 216 outliers final: 36 residues processed: 1343 average time/residue: 2.7435 time to fit residues: 4854.4328 Evaluate side-chains 1129 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 1069 time to evaluate : 10.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 171 LYS Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 171 LYS Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 171 LYS Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 171 LYS Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 171 LYS Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 171 LYS Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 171 LYS Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 171 LYS Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 171 LYS Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 171 LYS Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 171 LYS Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 171 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 847 optimal weight: 8.9990 chunk 473 optimal weight: 5.9990 chunk 1269 optimal weight: 8.9990 chunk 1038 optimal weight: 1.9990 chunk 420 optimal weight: 10.0000 chunk 1528 optimal weight: 8.9990 chunk 1651 optimal weight: 0.9980 chunk 1361 optimal weight: 6.9990 chunk 1515 optimal weight: 7.9990 chunk 521 optimal weight: 5.9990 chunk 1226 optimal weight: 5.9990 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN T 254 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8555 moved from start: 0.1572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.038 136260 Z= 0.391 Angle : 0.635 8.314 185700 Z= 0.318 Chirality : 0.048 0.157 21480 Planarity : 0.006 0.051 24000 Dihedral : 5.559 21.146 18720 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 5.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.89 % Favored : 94.11 % Rotamer: Outliers : 1.82 % Allowed : 11.37 % Favored : 86.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.06), residues: 16560 helix: 0.11 (0.07), residues: 4260 sheet: 0.59 (0.07), residues: 3780 loop : -0.97 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP K 35 HIS 0.003 0.001 HIS W 110 PHE 0.015 0.002 PHE V 176 TYR 0.018 0.002 TYR K 50 ARG 0.006 0.001 ARG F 29 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1324 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1059 time to evaluate : 11.085 Fit side-chains REVERT: A 29 ARG cc_start: 0.7866 (ptm160) cc_final: 0.7440 (ttp-110) REVERT: A 54 GLN cc_start: 0.8584 (OUTLIER) cc_final: 0.8042 (mm110) REVERT: B 54 GLN cc_start: 0.8231 (mt0) cc_final: 0.7968 (mm110) REVERT: C 171 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.7976 (mttp) REVERT: C 225 ASN cc_start: 0.7872 (m110) cc_final: 0.7544 (m-40) REVERT: C 263 MET cc_start: 0.9136 (mtp) cc_final: 0.8788 (mtp) REVERT: D 137 GLU cc_start: 0.7558 (tp30) cc_final: 0.7305 (tm-30) REVERT: D 208 ILE cc_start: 0.4254 (OUTLIER) cc_final: 0.4050 (tp) REVERT: E 54 GLN cc_start: 0.8669 (mm110) cc_final: 0.8417 (mm-40) REVERT: F 54 GLN cc_start: 0.8669 (mm110) cc_final: 0.8418 (mm-40) REVERT: G 29 ARG cc_start: 0.7860 (ptm160) cc_final: 0.7438 (ttp-110) REVERT: G 54 GLN cc_start: 0.8582 (OUTLIER) cc_final: 0.8039 (mm110) REVERT: G 208 ILE cc_start: 0.3923 (OUTLIER) cc_final: 0.3705 (tp) REVERT: H 54 GLN cc_start: 0.8241 (mt0) cc_final: 0.7980 (mm110) REVERT: I 171 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.7964 (mttp) REVERT: I 225 ASN cc_start: 0.7884 (m110) cc_final: 0.7547 (m-40) REVERT: I 263 MET cc_start: 0.9147 (mtp) cc_final: 0.8793 (mtp) REVERT: J 137 GLU cc_start: 0.7570 (tp30) cc_final: 0.7306 (tm-30) REVERT: J 208 ILE cc_start: 0.4254 (OUTLIER) cc_final: 0.4050 (tp) REVERT: K 137 GLU cc_start: 0.7557 (tp30) cc_final: 0.7307 (tm-30) REVERT: K 208 ILE cc_start: 0.4252 (OUTLIER) cc_final: 0.4049 (tp) REVERT: L 54 GLN cc_start: 0.8673 (mm110) cc_final: 0.8418 (mm-40) REVERT: M 29 ARG cc_start: 0.7860 (ptm160) cc_final: 0.7436 (ttp-110) REVERT: M 54 GLN cc_start: 0.8586 (OUTLIER) cc_final: 0.8038 (mm110) REVERT: M 208 ILE cc_start: 0.3925 (OUTLIER) cc_final: 0.3723 (tp) REVERT: N 54 GLN cc_start: 0.8233 (mt0) cc_final: 0.7975 (mm110) REVERT: O 171 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.7967 (mttp) REVERT: O 225 ASN cc_start: 0.7883 (m110) cc_final: 0.7548 (m-40) REVERT: O 263 MET cc_start: 0.9147 (mtp) cc_final: 0.8802 (mtp) REVERT: P 171 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.7973 (mttp) REVERT: P 225 ASN cc_start: 0.7880 (m110) cc_final: 0.7542 (m-40) REVERT: P 263 MET cc_start: 0.9148 (mtp) cc_final: 0.8785 (mtp) REVERT: Q 137 GLU cc_start: 0.7561 (tp30) cc_final: 0.7307 (tm-30) REVERT: R 54 GLN cc_start: 0.8662 (mm110) cc_final: 0.8410 (mm-40) REVERT: S 29 ARG cc_start: 0.7863 (ptm160) cc_final: 0.7437 (ttp-110) REVERT: S 54 GLN cc_start: 0.8582 (OUTLIER) cc_final: 0.8048 (mm110) REVERT: S 208 ILE cc_start: 0.3931 (OUTLIER) cc_final: 0.3714 (tp) REVERT: T 54 GLN cc_start: 0.8234 (mt0) cc_final: 0.7968 (mm110) REVERT: U 54 GLN cc_start: 0.8670 (mm110) cc_final: 0.8419 (mm-40) REVERT: V 29 ARG cc_start: 0.7861 (ptm160) cc_final: 0.7440 (ttp-110) REVERT: V 54 GLN cc_start: 0.8584 (OUTLIER) cc_final: 0.8043 (mm110) REVERT: V 208 ILE cc_start: 0.3921 (OUTLIER) cc_final: 0.3705 (tp) REVERT: W 54 GLN cc_start: 0.8242 (mt0) cc_final: 0.7981 (mm110) REVERT: X 171 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.7965 (mttp) REVERT: X 225 ASN cc_start: 0.7883 (m110) cc_final: 0.7546 (m-40) REVERT: X 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8791 (mtp) REVERT: Y 137 GLU cc_start: 0.7569 (tp30) cc_final: 0.7306 (tm-30) REVERT: Y 208 ILE cc_start: 0.4252 (OUTLIER) cc_final: 0.4047 (tp) REVERT: Z 29 ARG cc_start: 0.7866 (ptm160) cc_final: 0.7443 (ttp-110) REVERT: Z 54 GLN cc_start: 0.8585 (OUTLIER) cc_final: 0.8046 (mm110) REVERT: Z 208 ILE cc_start: 0.3927 (OUTLIER) cc_final: 0.3712 (tp) REVERT: 0 54 GLN cc_start: 0.8233 (mt0) cc_final: 0.7968 (mm110) REVERT: 1 171 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.7974 (mttp) REVERT: 1 225 ASN cc_start: 0.7872 (m110) cc_final: 0.7543 (m-40) REVERT: 1 263 MET cc_start: 0.9136 (mtp) cc_final: 0.8786 (mtp) REVERT: 2 137 GLU cc_start: 0.7558 (tp30) cc_final: 0.7304 (tm-30) REVERT: 2 208 ILE cc_start: 0.4252 (OUTLIER) cc_final: 0.4049 (tp) REVERT: 3 54 GLN cc_start: 0.8671 (mm110) cc_final: 0.8419 (mm-40) REVERT: 4 171 LYS cc_start: 0.8431 (OUTLIER) cc_final: 0.7975 (mttp) REVERT: 4 225 ASN cc_start: 0.7880 (m110) cc_final: 0.7541 (m-40) REVERT: 4 263 MET cc_start: 0.9148 (mtp) cc_final: 0.8784 (mtp) REVERT: 5 137 GLU cc_start: 0.7562 (tp30) cc_final: 0.7309 (tm-30) REVERT: 6 54 GLN cc_start: 0.8662 (mm110) cc_final: 0.8410 (mm-40) REVERT: 7 29 ARG cc_start: 0.7864 (ptm160) cc_final: 0.7436 (ttp-110) REVERT: 7 54 GLN cc_start: 0.8580 (OUTLIER) cc_final: 0.8042 (mm110) REVERT: 7 208 ILE cc_start: 0.3932 (OUTLIER) cc_final: 0.3713 (tp) REVERT: 8 54 GLN cc_start: 0.8234 (mt0) cc_final: 0.7968 (mm110) REVERT: 9 137 GLU cc_start: 0.7557 (tp30) cc_final: 0.7307 (tm-30) REVERT: 9 208 ILE cc_start: 0.4253 (OUTLIER) cc_final: 0.4048 (tp) REVERT: a 54 GLN cc_start: 0.8672 (mm110) cc_final: 0.8417 (mm-40) REVERT: b 29 ARG cc_start: 0.7859 (ptm160) cc_final: 0.7435 (ttp-110) REVERT: b 54 GLN cc_start: 0.8588 (OUTLIER) cc_final: 0.8043 (mm110) REVERT: b 208 ILE cc_start: 0.3930 (OUTLIER) cc_final: 0.3711 (tp) REVERT: c 54 GLN cc_start: 0.8231 (mt0) cc_final: 0.7974 (mm110) REVERT: d 171 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.7967 (mttp) REVERT: d 225 ASN cc_start: 0.7884 (m110) cc_final: 0.7548 (m-40) REVERT: d 263 MET cc_start: 0.9147 (mtp) cc_final: 0.8801 (mtp) REVERT: e 171 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.7973 (mttp) REVERT: e 225 ASN cc_start: 0.7878 (m110) cc_final: 0.7539 (m-40) REVERT: e 263 MET cc_start: 0.9147 (mtp) cc_final: 0.8783 (mtp) REVERT: f 137 GLU cc_start: 0.7561 (tp30) cc_final: 0.7307 (tm-30) REVERT: f 208 ILE cc_start: 0.4252 (OUTLIER) cc_final: 0.4052 (tp) REVERT: g 54 GLN cc_start: 0.8664 (mm110) cc_final: 0.8411 (mm-40) REVERT: h 29 ARG cc_start: 0.7864 (ptm160) cc_final: 0.7438 (ttp-110) REVERT: h 54 GLN cc_start: 0.8580 (OUTLIER) cc_final: 0.8043 (mm110) REVERT: h 208 ILE cc_start: 0.3931 (OUTLIER) cc_final: 0.3714 (tp) REVERT: i 54 GLN cc_start: 0.8234 (mt0) cc_final: 0.7967 (mm110) REVERT: j 137 GLU cc_start: 0.7556 (tp30) cc_final: 0.7306 (tm-30) REVERT: j 208 ILE cc_start: 0.4251 (OUTLIER) cc_final: 0.4049 (tp) REVERT: k 54 GLN cc_start: 0.8673 (mm110) cc_final: 0.8418 (mm-40) REVERT: l 29 ARG cc_start: 0.7860 (ptm160) cc_final: 0.7434 (ttp-110) REVERT: l 54 GLN cc_start: 0.8586 (OUTLIER) cc_final: 0.8039 (mm110) REVERT: l 208 ILE cc_start: 0.3928 (OUTLIER) cc_final: 0.3710 (tp) REVERT: m 54 GLN cc_start: 0.8231 (mt0) cc_final: 0.7975 (mm110) REVERT: n 171 LYS cc_start: 0.8420 (OUTLIER) cc_final: 0.7967 (mttp) REVERT: n 225 ASN cc_start: 0.7883 (m110) cc_final: 0.7547 (m-40) REVERT: n 263 MET cc_start: 0.9147 (mtp) cc_final: 0.8802 (mtp) REVERT: o 54 GLN cc_start: 0.8670 (mm110) cc_final: 0.8419 (mm-40) REVERT: p 29 ARG cc_start: 0.7860 (ptm160) cc_final: 0.7438 (ttp-110) REVERT: p 54 GLN cc_start: 0.8583 (OUTLIER) cc_final: 0.8040 (mm110) REVERT: q 54 GLN cc_start: 0.8241 (mt0) cc_final: 0.7981 (mm110) REVERT: r 171 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.7966 (mttp) REVERT: r 225 ASN cc_start: 0.7885 (m110) cc_final: 0.7548 (m-40) REVERT: r 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8792 (mtp) REVERT: s 137 GLU cc_start: 0.7570 (tp30) cc_final: 0.7307 (tm-30) REVERT: s 208 ILE cc_start: 0.4254 (OUTLIER) cc_final: 0.4050 (tp) REVERT: t 29 ARG cc_start: 0.7866 (ptm160) cc_final: 0.7440 (ttp-110) REVERT: t 54 GLN cc_start: 0.8585 (OUTLIER) cc_final: 0.8045 (mm110) REVERT: t 208 ILE cc_start: 0.3927 (OUTLIER) cc_final: 0.3711 (tp) REVERT: u 54 GLN cc_start: 0.8232 (mt0) cc_final: 0.7967 (mm110) REVERT: v 54 GLN cc_start: 0.8463 (OUTLIER) cc_final: 0.7877 (mt0) REVERT: v 171 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.7975 (mttp) REVERT: v 225 ASN cc_start: 0.7873 (m110) cc_final: 0.7544 (m-40) REVERT: v 263 MET cc_start: 0.9136 (mtp) cc_final: 0.8788 (mtp) REVERT: w 137 GLU cc_start: 0.7559 (tp30) cc_final: 0.7304 (tm-30) REVERT: w 208 ILE cc_start: 0.4253 (OUTLIER) cc_final: 0.4050 (tp) REVERT: x 54 GLN cc_start: 0.8670 (mm110) cc_final: 0.8418 (mm-40) outliers start: 265 outliers final: 132 residues processed: 1287 average time/residue: 2.7107 time to fit residues: 4564.9251 Evaluate side-chains 1198 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 1021 time to evaluate : 11.153 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain B residue 13 VAL Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 208 ILE Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 171 LYS Chi-restraints excluded: chain E residue 208 ILE Chi-restraints excluded: chain F residue 43 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 171 LYS Chi-restraints excluded: chain F residue 208 ILE Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 54 GLN Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 208 ILE Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain J residue 43 THR Chi-restraints excluded: chain J residue 124 MET Chi-restraints excluded: chain J residue 208 ILE Chi-restraints excluded: chain K residue 43 THR Chi-restraints excluded: chain K residue 124 MET Chi-restraints excluded: chain K residue 208 ILE Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 171 LYS Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 208 ILE Chi-restraints excluded: chain N residue 13 VAL Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain Q residue 43 THR Chi-restraints excluded: chain Q residue 124 MET Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 171 LYS Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 54 GLN Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 208 ILE Chi-restraints excluded: chain T residue 13 VAL Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 43 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 171 LYS Chi-restraints excluded: chain U residue 208 ILE Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 208 ILE Chi-restraints excluded: chain W residue 13 VAL Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain Y residue 43 THR Chi-restraints excluded: chain Y residue 124 MET Chi-restraints excluded: chain Y residue 208 ILE Chi-restraints excluded: chain Z residue 43 THR Chi-restraints excluded: chain Z residue 54 GLN Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 208 ILE Chi-restraints excluded: chain 0 residue 13 VAL Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 2 residue 43 THR Chi-restraints excluded: chain 2 residue 124 MET Chi-restraints excluded: chain 2 residue 208 ILE Chi-restraints excluded: chain 3 residue 43 THR Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 171 LYS Chi-restraints excluded: chain 3 residue 208 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 5 residue 43 THR Chi-restraints excluded: chain 5 residue 124 MET Chi-restraints excluded: chain 6 residue 43 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 171 LYS Chi-restraints excluded: chain 6 residue 208 ILE Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 54 GLN Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 208 ILE Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 43 THR Chi-restraints excluded: chain 9 residue 124 MET Chi-restraints excluded: chain 9 residue 208 ILE Chi-restraints excluded: chain a residue 43 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 171 LYS Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 54 GLN Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 208 ILE Chi-restraints excluded: chain c residue 13 VAL Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain f residue 43 THR Chi-restraints excluded: chain f residue 124 MET Chi-restraints excluded: chain f residue 208 ILE Chi-restraints excluded: chain g residue 43 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 171 LYS Chi-restraints excluded: chain g residue 208 ILE Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 208 ILE Chi-restraints excluded: chain i residue 13 VAL Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 43 THR Chi-restraints excluded: chain j residue 124 MET Chi-restraints excluded: chain j residue 208 ILE Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 171 LYS Chi-restraints excluded: chain k residue 208 ILE Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 54 GLN Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 208 ILE Chi-restraints excluded: chain m residue 13 VAL Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 171 LYS Chi-restraints excluded: chain o residue 208 ILE Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 54 GLN Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 124 MET Chi-restraints excluded: chain s residue 208 ILE Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 208 ILE Chi-restraints excluded: chain u residue 13 VAL Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain w residue 43 THR Chi-restraints excluded: chain w residue 124 MET Chi-restraints excluded: chain w residue 208 ILE Chi-restraints excluded: chain x residue 43 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 171 LYS Chi-restraints excluded: chain x residue 208 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1510 optimal weight: 10.0000 chunk 1149 optimal weight: 5.9990 chunk 793 optimal weight: 8.9990 chunk 169 optimal weight: 3.9990 chunk 729 optimal weight: 6.9990 chunk 1026 optimal weight: 3.9990 chunk 1533 optimal weight: 2.9990 chunk 1623 optimal weight: 7.9990 chunk 801 optimal weight: 0.6980 chunk 1453 optimal weight: 6.9990 chunk 437 optimal weight: 7.9990 overall best weight: 3.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN T 254 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8542 moved from start: 0.1663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 136260 Z= 0.338 Angle : 0.592 7.493 185700 Z= 0.299 Chirality : 0.047 0.147 21480 Planarity : 0.006 0.051 24000 Dihedral : 5.432 20.194 18720 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 5.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.64 % Favored : 94.36 % Rotamer: Outliers : 1.82 % Allowed : 11.93 % Favored : 86.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.06), residues: 16560 helix: 0.29 (0.07), residues: 4260 sheet: 0.62 (0.07), residues: 3780 loop : -0.99 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP w 35 HIS 0.003 0.001 HIS b 110 PHE 0.015 0.001 PHE A 176 TYR 0.017 0.002 TYR j 50 ARG 0.007 0.001 ARG x 29 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1360 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1094 time to evaluate : 11.261 Fit side-chains REVERT: A 29 ARG cc_start: 0.7859 (ptm160) cc_final: 0.7439 (ttp-110) REVERT: A 54 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.7878 (mm110) REVERT: C 171 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7966 (mttp) REVERT: C 225 ASN cc_start: 0.7868 (m110) cc_final: 0.7521 (m-40) REVERT: C 263 MET cc_start: 0.9136 (mtp) cc_final: 0.8705 (mtp) REVERT: D 137 GLU cc_start: 0.7511 (tp30) cc_final: 0.7273 (tm-30) REVERT: D 256 MET cc_start: 0.9007 (ttp) cc_final: 0.8570 (ttp) REVERT: D 268 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8084 (mmtt) REVERT: E 171 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.7874 (mptt) REVERT: F 171 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.7872 (mptt) REVERT: G 29 ARG cc_start: 0.7854 (ptm160) cc_final: 0.7437 (ttp-110) REVERT: G 54 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.7872 (mm110) REVERT: I 171 LYS cc_start: 0.8385 (OUTLIER) cc_final: 0.7957 (mttp) REVERT: I 225 ASN cc_start: 0.7877 (m110) cc_final: 0.7527 (m-40) REVERT: I 263 MET cc_start: 0.9145 (mtp) cc_final: 0.8713 (mtp) REVERT: J 137 GLU cc_start: 0.7520 (tp30) cc_final: 0.7273 (tm-30) REVERT: J 256 MET cc_start: 0.9005 (ttp) cc_final: 0.8563 (ttp) REVERT: J 268 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8095 (mmtt) REVERT: K 137 GLU cc_start: 0.7512 (tp30) cc_final: 0.7274 (tm-30) REVERT: K 256 MET cc_start: 0.9003 (ttp) cc_final: 0.8567 (ttp) REVERT: K 268 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8102 (mmtt) REVERT: L 171 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.7865 (mptt) REVERT: M 29 ARG cc_start: 0.7855 (ptm160) cc_final: 0.7435 (ttp-110) REVERT: M 54 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7876 (mm110) REVERT: O 171 LYS cc_start: 0.8380 (OUTLIER) cc_final: 0.7968 (mttp) REVERT: O 225 ASN cc_start: 0.7872 (m110) cc_final: 0.7522 (m-40) REVERT: O 263 MET cc_start: 0.9145 (mtp) cc_final: 0.8720 (mtp) REVERT: P 171 LYS cc_start: 0.8385 (OUTLIER) cc_final: 0.7972 (mttp) REVERT: P 225 ASN cc_start: 0.7869 (m110) cc_final: 0.7519 (m-40) REVERT: P 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8703 (mtp) REVERT: Q 137 GLU cc_start: 0.7516 (tp30) cc_final: 0.7275 (tm-30) REVERT: Q 256 MET cc_start: 0.9009 (ttp) cc_final: 0.8561 (ttp) REVERT: Q 268 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8091 (mmtt) REVERT: R 171 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.7870 (mptt) REVERT: S 29 ARG cc_start: 0.7857 (ptm160) cc_final: 0.7437 (ttp-110) REVERT: S 54 GLN cc_start: 0.8483 (OUTLIER) cc_final: 0.7877 (mm110) REVERT: U 171 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.7871 (mptt) REVERT: V 29 ARG cc_start: 0.7855 (ptm160) cc_final: 0.7437 (ttp-110) REVERT: V 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7874 (mm110) REVERT: X 171 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7958 (mttp) REVERT: X 225 ASN cc_start: 0.7877 (m110) cc_final: 0.7526 (m-40) REVERT: X 263 MET cc_start: 0.9149 (mtp) cc_final: 0.8721 (mtp) REVERT: Y 137 GLU cc_start: 0.7521 (tp30) cc_final: 0.7273 (tm-30) REVERT: Y 256 MET cc_start: 0.9004 (ttp) cc_final: 0.8562 (ttp) REVERT: Y 268 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8094 (mmtt) REVERT: Z 29 ARG cc_start: 0.7860 (ptm160) cc_final: 0.7441 (ttp-110) REVERT: Z 54 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7883 (mm110) REVERT: 1 171 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7966 (mttp) REVERT: 1 225 ASN cc_start: 0.7866 (m110) cc_final: 0.7520 (m-40) REVERT: 1 263 MET cc_start: 0.9140 (mtp) cc_final: 0.8710 (mtp) REVERT: 2 137 GLU cc_start: 0.7510 (tp30) cc_final: 0.7272 (tm-30) REVERT: 2 256 MET cc_start: 0.9005 (ttp) cc_final: 0.8567 (ttp) REVERT: 2 268 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8084 (mmtt) REVERT: 3 171 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.7874 (mptt) REVERT: 4 171 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7973 (mttp) REVERT: 4 225 ASN cc_start: 0.7870 (m110) cc_final: 0.7520 (m-40) REVERT: 4 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8704 (mtp) REVERT: 5 137 GLU cc_start: 0.7516 (tp30) cc_final: 0.7278 (tm-30) REVERT: 5 256 MET cc_start: 0.9010 (ttp) cc_final: 0.8562 (ttp) REVERT: 5 268 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8091 (mmtt) REVERT: 6 171 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.7869 (mptt) REVERT: 7 29 ARG cc_start: 0.7857 (ptm160) cc_final: 0.7438 (ttp-110) REVERT: 7 54 GLN cc_start: 0.8483 (OUTLIER) cc_final: 0.7875 (mm110) REVERT: 9 137 GLU cc_start: 0.7514 (tp30) cc_final: 0.7275 (tm-30) REVERT: 9 256 MET cc_start: 0.9004 (ttp) cc_final: 0.8567 (ttp) REVERT: 9 268 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8103 (mmtt) REVERT: a 171 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.7864 (mptt) REVERT: b 29 ARG cc_start: 0.7855 (ptm160) cc_final: 0.7436 (ttp-110) REVERT: b 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7879 (mm110) REVERT: d 171 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7968 (mttp) REVERT: d 225 ASN cc_start: 0.7872 (m110) cc_final: 0.7522 (m-40) REVERT: d 263 MET cc_start: 0.9145 (mtp) cc_final: 0.8720 (mtp) REVERT: e 171 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7973 (mttp) REVERT: e 225 ASN cc_start: 0.7868 (m110) cc_final: 0.7520 (m-40) REVERT: e 263 MET cc_start: 0.9151 (mtp) cc_final: 0.8711 (mtp) REVERT: f 137 GLU cc_start: 0.7516 (tp30) cc_final: 0.7276 (tm-30) REVERT: f 256 MET cc_start: 0.9009 (ttp) cc_final: 0.8560 (ttp) REVERT: f 268 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8089 (mmtt) REVERT: g 171 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.7869 (mptt) REVERT: h 29 ARG cc_start: 0.7857 (ptm160) cc_final: 0.7438 (ttp-110) REVERT: h 54 GLN cc_start: 0.8482 (OUTLIER) cc_final: 0.7874 (mm110) REVERT: j 137 GLU cc_start: 0.7512 (tp30) cc_final: 0.7273 (tm-30) REVERT: j 256 MET cc_start: 0.9003 (ttp) cc_final: 0.8566 (ttp) REVERT: j 268 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8103 (mmtt) REVERT: k 171 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.7865 (mptt) REVERT: l 29 ARG cc_start: 0.7856 (ptm160) cc_final: 0.7435 (ttp-110) REVERT: l 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7876 (mm110) REVERT: n 171 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7968 (mttp) REVERT: n 225 ASN cc_start: 0.7870 (m110) cc_final: 0.7520 (m-40) REVERT: n 263 MET cc_start: 0.9144 (mtp) cc_final: 0.8719 (mtp) REVERT: o 171 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.7872 (mptt) REVERT: p 29 ARG cc_start: 0.7855 (ptm160) cc_final: 0.7437 (ttp-110) REVERT: p 54 GLN cc_start: 0.8483 (OUTLIER) cc_final: 0.7872 (mm110) REVERT: r 171 LYS cc_start: 0.8386 (OUTLIER) cc_final: 0.7959 (mttp) REVERT: r 225 ASN cc_start: 0.7878 (m110) cc_final: 0.7527 (m-40) REVERT: r 263 MET cc_start: 0.9145 (mtp) cc_final: 0.8713 (mtp) REVERT: s 137 GLU cc_start: 0.7516 (tp30) cc_final: 0.7272 (tm-30) REVERT: s 256 MET cc_start: 0.9006 (ttp) cc_final: 0.8564 (ttp) REVERT: s 268 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.8094 (mmtt) REVERT: t 29 ARG cc_start: 0.7860 (ptm160) cc_final: 0.7440 (ttp-110) REVERT: t 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7882 (mm110) REVERT: v 171 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.7965 (mttp) REVERT: v 225 ASN cc_start: 0.7867 (m110) cc_final: 0.7521 (m-40) REVERT: v 263 MET cc_start: 0.9136 (mtp) cc_final: 0.8703 (mtp) REVERT: w 137 GLU cc_start: 0.7511 (tp30) cc_final: 0.7274 (tm-30) REVERT: w 256 MET cc_start: 0.9006 (ttp) cc_final: 0.8569 (ttp) REVERT: w 268 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8084 (mmtt) REVERT: x 171 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.7872 (mptt) outliers start: 266 outliers final: 144 residues processed: 1289 average time/residue: 2.8237 time to fit residues: 4735.3291 Evaluate side-chains 1262 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 1070 time to evaluate : 11.182 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 13 VAL Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain C residue 268 LYS Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 171 LYS Chi-restraints excluded: chain E residue 208 ILE Chi-restraints excluded: chain F residue 43 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 171 LYS Chi-restraints excluded: chain F residue 208 ILE Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 54 GLN Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain I residue 268 LYS Chi-restraints excluded: chain J residue 124 MET Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 124 MET Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 171 LYS Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 13 VAL Chi-restraints excluded: chain N residue 208 ILE Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain P residue 268 LYS Chi-restraints excluded: chain Q residue 124 MET Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 171 LYS Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 54 GLN Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 289 LEU Chi-restraints excluded: chain T residue 13 VAL Chi-restraints excluded: chain T residue 208 ILE Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 43 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 171 LYS Chi-restraints excluded: chain U residue 208 ILE Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 13 VAL Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain X residue 268 LYS Chi-restraints excluded: chain Y residue 124 MET Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 43 THR Chi-restraints excluded: chain Z residue 54 GLN Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 289 LEU Chi-restraints excluded: chain 0 residue 13 VAL Chi-restraints excluded: chain 0 residue 208 ILE Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 1 residue 268 LYS Chi-restraints excluded: chain 2 residue 124 MET Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 43 THR Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 171 LYS Chi-restraints excluded: chain 3 residue 208 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 4 residue 268 LYS Chi-restraints excluded: chain 5 residue 124 MET Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 43 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 171 LYS Chi-restraints excluded: chain 6 residue 208 ILE Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 54 GLN Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 208 ILE Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 124 MET Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 43 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 171 LYS Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 54 GLN Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain c residue 13 VAL Chi-restraints excluded: chain c residue 208 ILE Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain d residue 268 LYS Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain e residue 268 LYS Chi-restraints excluded: chain f residue 124 MET Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 43 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 171 LYS Chi-restraints excluded: chain g residue 208 ILE Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain i residue 13 VAL Chi-restraints excluded: chain i residue 208 ILE Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 124 MET Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 171 LYS Chi-restraints excluded: chain k residue 208 ILE Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 54 GLN Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 13 VAL Chi-restraints excluded: chain m residue 208 ILE Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain n residue 268 LYS Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 171 LYS Chi-restraints excluded: chain o residue 208 ILE Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 54 GLN Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 289 LEU Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 208 ILE Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain r residue 268 LYS Chi-restraints excluded: chain s residue 124 MET Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 289 LEU Chi-restraints excluded: chain u residue 13 VAL Chi-restraints excluded: chain u residue 208 ILE Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain v residue 268 LYS Chi-restraints excluded: chain w residue 124 MET Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 43 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 171 LYS Chi-restraints excluded: chain x residue 208 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1352 optimal weight: 7.9990 chunk 921 optimal weight: 8.9990 chunk 23 optimal weight: 10.0000 chunk 1209 optimal weight: 4.9990 chunk 670 optimal weight: 9.9990 chunk 1385 optimal weight: 6.9990 chunk 1122 optimal weight: 5.9990 chunk 1 optimal weight: 4.9990 chunk 829 optimal weight: 0.8980 chunk 1457 optimal weight: 20.0000 chunk 409 optimal weight: 5.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 247 GLN B 254 GLN K 254 GLN N 247 GLN T 247 GLN T 254 GLN 0 247 GLN 8 247 GLN i 247 GLN i 254 GLN m 247 GLN q 247 GLN s 254 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8559 moved from start: 0.1688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.040 136260 Z= 0.424 Angle : 0.651 8.865 185700 Z= 0.326 Chirality : 0.049 0.160 21480 Planarity : 0.007 0.053 24000 Dihedral : 5.610 20.106 18720 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 5.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.79 % Favored : 94.21 % Rotamer: Outliers : 1.98 % Allowed : 11.96 % Favored : 86.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.06), residues: 16560 helix: 0.23 (0.07), residues: 4260 sheet: 0.61 (0.07), residues: 3780 loop : -1.07 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.003 TRP s 35 HIS 0.003 0.001 HIS b 110 PHE 0.017 0.002 PHE A 176 TYR 0.019 0.002 TYR J 50 ARG 0.007 0.001 ARG L 29 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1335 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 1046 time to evaluate : 11.260 Fit side-chains REVERT: A 54 GLN cc_start: 0.8532 (OUTLIER) cc_final: 0.7861 (mm110) REVERT: C 171 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8005 (mttp) REVERT: C 263 MET cc_start: 0.9130 (mtp) cc_final: 0.8711 (mtp) REVERT: D 137 GLU cc_start: 0.7611 (tp30) cc_final: 0.7406 (tm-30) REVERT: D 256 MET cc_start: 0.9017 (ttp) cc_final: 0.8591 (ttp) REVERT: D 268 LYS cc_start: 0.8539 (OUTLIER) cc_final: 0.8099 (mmtt) REVERT: E 54 GLN cc_start: 0.8661 (mm110) cc_final: 0.8461 (mm-40) REVERT: E 101 ARG cc_start: 0.8692 (ptt-90) cc_final: 0.8479 (ptp90) REVERT: F 54 GLN cc_start: 0.8662 (mm110) cc_final: 0.8461 (mm-40) REVERT: F 101 ARG cc_start: 0.8688 (ptt-90) cc_final: 0.8478 (ptp90) REVERT: G 54 GLN cc_start: 0.8531 (OUTLIER) cc_final: 0.7852 (mm110) REVERT: I 171 LYS cc_start: 0.8450 (OUTLIER) cc_final: 0.7995 (mttp) REVERT: I 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8718 (mtp) REVERT: J 137 GLU cc_start: 0.7615 (tp30) cc_final: 0.7403 (tm-30) REVERT: J 256 MET cc_start: 0.9016 (ttp) cc_final: 0.8593 (ttp) REVERT: J 268 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8109 (mmtt) REVERT: K 137 GLU cc_start: 0.7608 (tp30) cc_final: 0.7403 (tm-30) REVERT: K 256 MET cc_start: 0.9005 (ttp) cc_final: 0.8591 (ttp) REVERT: K 268 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.8117 (mmtt) REVERT: L 54 GLN cc_start: 0.8665 (mm110) cc_final: 0.8461 (mm-40) REVERT: M 54 GLN cc_start: 0.8537 (OUTLIER) cc_final: 0.7858 (mm110) REVERT: O 171 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.7997 (mttp) REVERT: O 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8726 (mtp) REVERT: P 171 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8007 (mttp) REVERT: P 263 MET cc_start: 0.9138 (mtp) cc_final: 0.8709 (mtp) REVERT: Q 137 GLU cc_start: 0.7613 (tp30) cc_final: 0.7404 (tm-30) REVERT: Q 256 MET cc_start: 0.9018 (ttp) cc_final: 0.8582 (ttp) REVERT: Q 268 LYS cc_start: 0.8542 (OUTLIER) cc_final: 0.8107 (mmtt) REVERT: R 54 GLN cc_start: 0.8655 (mm110) cc_final: 0.8454 (mm-40) REVERT: R 101 ARG cc_start: 0.8689 (ptt-90) cc_final: 0.8488 (ptp90) REVERT: S 54 GLN cc_start: 0.8533 (OUTLIER) cc_final: 0.7857 (mm110) REVERT: U 54 GLN cc_start: 0.8661 (mm110) cc_final: 0.8460 (mm-40) REVERT: U 101 ARG cc_start: 0.8686 (ptt-90) cc_final: 0.8472 (ptp90) REVERT: V 54 GLN cc_start: 0.8534 (OUTLIER) cc_final: 0.7854 (mm110) REVERT: X 171 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.7996 (mttp) REVERT: X 263 MET cc_start: 0.9140 (mtp) cc_final: 0.8724 (mtp) REVERT: Y 137 GLU cc_start: 0.7616 (tp30) cc_final: 0.7404 (tm-30) REVERT: Y 256 MET cc_start: 0.9016 (ttp) cc_final: 0.8592 (ttp) REVERT: Y 268 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8110 (mmtt) REVERT: Z 54 GLN cc_start: 0.8535 (OUTLIER) cc_final: 0.7824 (mm110) REVERT: 1 171 LYS cc_start: 0.8452 (OUTLIER) cc_final: 0.8005 (mttp) REVERT: 1 263 MET cc_start: 0.9131 (mtp) cc_final: 0.8715 (mtp) REVERT: 2 137 GLU cc_start: 0.7607 (tp30) cc_final: 0.7403 (tm-30) REVERT: 2 256 MET cc_start: 0.9016 (ttp) cc_final: 0.8598 (ttp) REVERT: 2 268 LYS cc_start: 0.8539 (OUTLIER) cc_final: 0.8099 (mmtt) REVERT: 3 101 ARG cc_start: 0.8693 (ptt-90) cc_final: 0.8479 (ptp90) REVERT: 4 171 LYS cc_start: 0.8455 (OUTLIER) cc_final: 0.8008 (mttp) REVERT: 4 263 MET cc_start: 0.9138 (mtp) cc_final: 0.8709 (mtp) REVERT: 5 137 GLU cc_start: 0.7614 (tp30) cc_final: 0.7405 (tm-30) REVERT: 5 256 MET cc_start: 0.9019 (ttp) cc_final: 0.8583 (ttp) REVERT: 5 268 LYS cc_start: 0.8541 (OUTLIER) cc_final: 0.8106 (mmtt) REVERT: 6 54 GLN cc_start: 0.8657 (mm110) cc_final: 0.8455 (mm-40) REVERT: 6 101 ARG cc_start: 0.8688 (ptt-90) cc_final: 0.8488 (ptp90) REVERT: 7 54 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.7855 (mm110) REVERT: 9 137 GLU cc_start: 0.7609 (tp30) cc_final: 0.7403 (tm-30) REVERT: 9 256 MET cc_start: 0.9016 (ttp) cc_final: 0.8598 (ttp) REVERT: 9 268 LYS cc_start: 0.8547 (OUTLIER) cc_final: 0.8118 (mmtt) REVERT: a 54 GLN cc_start: 0.8665 (mm110) cc_final: 0.8461 (mm-40) REVERT: b 54 GLN cc_start: 0.8540 (OUTLIER) cc_final: 0.7860 (mm110) REVERT: d 171 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.7997 (mttp) REVERT: d 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8725 (mtp) REVERT: e 171 LYS cc_start: 0.8453 (OUTLIER) cc_final: 0.8006 (mttp) REVERT: e 263 MET cc_start: 0.9142 (mtp) cc_final: 0.8714 (mtp) REVERT: f 137 GLU cc_start: 0.7613 (tp30) cc_final: 0.7404 (tm-30) REVERT: f 256 MET cc_start: 0.9019 (ttp) cc_final: 0.8590 (ttp) REVERT: f 268 LYS cc_start: 0.8541 (OUTLIER) cc_final: 0.8106 (mmtt) REVERT: g 54 GLN cc_start: 0.8655 (mm110) cc_final: 0.8455 (mm-40) REVERT: g 101 ARG cc_start: 0.8684 (ptt-90) cc_final: 0.8480 (ptp90) REVERT: h 54 GLN cc_start: 0.8531 (OUTLIER) cc_final: 0.7855 (mm110) REVERT: j 137 GLU cc_start: 0.7606 (tp30) cc_final: 0.7402 (tm-30) REVERT: j 256 MET cc_start: 0.9011 (ttp) cc_final: 0.8587 (ttp) REVERT: j 268 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.8117 (mmtt) REVERT: k 54 GLN cc_start: 0.8665 (mm110) cc_final: 0.8463 (mm-40) REVERT: l 54 GLN cc_start: 0.8538 (OUTLIER) cc_final: 0.7858 (mm110) REVERT: n 171 LYS cc_start: 0.8442 (OUTLIER) cc_final: 0.7996 (mttp) REVERT: n 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8726 (mtp) REVERT: o 54 GLN cc_start: 0.8662 (mm110) cc_final: 0.8460 (mm-40) REVERT: o 101 ARG cc_start: 0.8688 (ptt-90) cc_final: 0.8477 (ptp90) REVERT: p 54 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.7852 (mm110) REVERT: r 171 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.7996 (mttp) REVERT: r 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8718 (mtp) REVERT: s 137 GLU cc_start: 0.7615 (tp30) cc_final: 0.7404 (tm-30) REVERT: s 256 MET cc_start: 0.9009 (ttp) cc_final: 0.8599 (ttp) REVERT: s 268 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8110 (mmtt) REVERT: t 54 GLN cc_start: 0.8535 (OUTLIER) cc_final: 0.7863 (mm110) REVERT: v 54 GLN cc_start: 0.8514 (OUTLIER) cc_final: 0.7985 (mm110) REVERT: v 171 LYS cc_start: 0.8451 (OUTLIER) cc_final: 0.8002 (mttp) REVERT: v 263 MET cc_start: 0.9130 (mtp) cc_final: 0.8711 (mtp) REVERT: w 137 GLU cc_start: 0.7609 (tp30) cc_final: 0.7405 (tm-30) REVERT: w 256 MET cc_start: 0.9017 (ttp) cc_final: 0.8590 (ttp) REVERT: w 268 LYS cc_start: 0.8538 (OUTLIER) cc_final: 0.8099 (mmtt) REVERT: x 54 GLN cc_start: 0.8662 (mm110) cc_final: 0.8462 (mm-40) REVERT: x 101 ARG cc_start: 0.8696 (ptt-90) cc_final: 0.8485 (ptp90) outliers start: 289 outliers final: 168 residues processed: 1251 average time/residue: 2.8322 time to fit residues: 4595.6394 Evaluate side-chains 1246 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 1041 time to evaluate : 11.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 13 VAL Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain C residue 268 LYS Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 171 LYS Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 171 LYS Chi-restraints excluded: chain E residue 208 ILE Chi-restraints excluded: chain F residue 43 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 171 LYS Chi-restraints excluded: chain F residue 208 ILE Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 54 GLN Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain I residue 268 LYS Chi-restraints excluded: chain J residue 124 MET Chi-restraints excluded: chain J residue 171 LYS Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 124 MET Chi-restraints excluded: chain K residue 171 LYS Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 171 LYS Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 13 VAL Chi-restraints excluded: chain N residue 208 ILE Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain P residue 268 LYS Chi-restraints excluded: chain Q residue 124 MET Chi-restraints excluded: chain Q residue 171 LYS Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 171 LYS Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 54 GLN Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 289 LEU Chi-restraints excluded: chain T residue 13 VAL Chi-restraints excluded: chain T residue 208 ILE Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 43 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 171 LYS Chi-restraints excluded: chain U residue 208 ILE Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 13 VAL Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain X residue 268 LYS Chi-restraints excluded: chain Y residue 124 MET Chi-restraints excluded: chain Y residue 171 LYS Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 43 THR Chi-restraints excluded: chain Z residue 54 GLN Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 289 LEU Chi-restraints excluded: chain 0 residue 13 VAL Chi-restraints excluded: chain 0 residue 208 ILE Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 1 residue 268 LYS Chi-restraints excluded: chain 2 residue 124 MET Chi-restraints excluded: chain 2 residue 171 LYS Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 43 THR Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 171 LYS Chi-restraints excluded: chain 3 residue 208 ILE Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 4 residue 268 LYS Chi-restraints excluded: chain 5 residue 124 MET Chi-restraints excluded: chain 5 residue 171 LYS Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 43 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 171 LYS Chi-restraints excluded: chain 6 residue 208 ILE Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 54 GLN Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 208 ILE Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 124 MET Chi-restraints excluded: chain 9 residue 171 LYS Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 43 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 171 LYS Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 54 GLN Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain c residue 13 VAL Chi-restraints excluded: chain c residue 208 ILE Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain d residue 268 LYS Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain e residue 268 LYS Chi-restraints excluded: chain f residue 124 MET Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 43 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 171 LYS Chi-restraints excluded: chain g residue 208 ILE Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain i residue 13 VAL Chi-restraints excluded: chain i residue 208 ILE Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 124 MET Chi-restraints excluded: chain j residue 171 LYS Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 171 LYS Chi-restraints excluded: chain k residue 208 ILE Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 54 GLN Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 13 VAL Chi-restraints excluded: chain m residue 208 ILE Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain n residue 268 LYS Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 171 LYS Chi-restraints excluded: chain o residue 208 ILE Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 54 GLN Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 289 LEU Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 208 ILE Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain r residue 268 LYS Chi-restraints excluded: chain s residue 124 MET Chi-restraints excluded: chain s residue 171 LYS Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 289 LEU Chi-restraints excluded: chain u residue 13 VAL Chi-restraints excluded: chain u residue 208 ILE Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain v residue 268 LYS Chi-restraints excluded: chain w residue 124 MET Chi-restraints excluded: chain w residue 171 LYS Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 43 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 171 LYS Chi-restraints excluded: chain x residue 208 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 546 optimal weight: 0.9980 chunk 1462 optimal weight: 6.9990 chunk 320 optimal weight: 3.9990 chunk 953 optimal weight: 2.9990 chunk 400 optimal weight: 7.9990 chunk 1625 optimal weight: 7.9990 chunk 1349 optimal weight: 4.9990 chunk 752 optimal weight: 5.9990 chunk 135 optimal weight: 8.9990 chunk 537 optimal weight: 6.9990 chunk 853 optimal weight: 4.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN D 254 GLN H 254 GLN J 254 GLN K 254 GLN N 254 GLN Q 254 GLN T 254 GLN W 254 GLN Y 254 GLN 2 254 GLN 5 254 GLN 9 254 GLN c 254 GLN f 254 GLN i 254 GLN j 254 GLN s 254 GLN u 254 GLN w 254 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8542 moved from start: 0.1742 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 136260 Z= 0.340 Angle : 0.595 7.613 185700 Z= 0.301 Chirality : 0.047 0.147 21480 Planarity : 0.006 0.051 24000 Dihedral : 5.470 19.836 18720 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 5.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.04 % Favored : 94.96 % Rotamer: Outliers : 2.09 % Allowed : 12.04 % Favored : 85.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.06), residues: 16560 helix: 0.37 (0.07), residues: 4260 sheet: 0.62 (0.07), residues: 3780 loop : -1.05 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP w 35 HIS 0.003 0.001 HIS b 110 PHE 0.015 0.001 PHE p 176 TYR 0.015 0.002 TYR j 50 ARG 0.009 0.001 ARG U 29 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1384 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 1079 time to evaluate : 11.225 Fit side-chains REVERT: A 54 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.7820 (mm110) REVERT: C 54 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.7733 (mm110) REVERT: C 171 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7979 (mttp) REVERT: C 225 ASN cc_start: 0.7894 (m110) cc_final: 0.7515 (m-40) REVERT: C 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8748 (mtp) REVERT: D 137 GLU cc_start: 0.7542 (tp30) cc_final: 0.7310 (tm-30) REVERT: D 256 MET cc_start: 0.9001 (ttp) cc_final: 0.8589 (ttp) REVERT: D 268 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8085 (mmtt) REVERT: E 268 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.7989 (mtpp) REVERT: F 268 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.7981 (mtpp) REVERT: G 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7810 (mm110) REVERT: I 54 GLN cc_start: 0.8490 (OUTLIER) cc_final: 0.7745 (mm110) REVERT: I 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7969 (mttp) REVERT: I 225 ASN cc_start: 0.7901 (m110) cc_final: 0.7514 (m-40) REVERT: I 263 MET cc_start: 0.9141 (mtp) cc_final: 0.8757 (mtp) REVERT: J 137 GLU cc_start: 0.7549 (tp30) cc_final: 0.7309 (tm-30) REVERT: J 256 MET cc_start: 0.9002 (ttp) cc_final: 0.8588 (ttp) REVERT: J 268 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8094 (mmtt) REVERT: K 137 GLU cc_start: 0.7544 (tp30) cc_final: 0.7310 (tm-30) REVERT: K 256 MET cc_start: 0.9000 (ttp) cc_final: 0.8592 (ttp) REVERT: K 268 LYS cc_start: 0.8533 (OUTLIER) cc_final: 0.8103 (mmtt) REVERT: L 268 LYS cc_start: 0.8643 (OUTLIER) cc_final: 0.8000 (mtpp) REVERT: M 54 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.7817 (mm110) REVERT: O 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7736 (mm110) REVERT: O 171 LYS cc_start: 0.8390 (OUTLIER) cc_final: 0.7978 (mttp) REVERT: O 225 ASN cc_start: 0.7905 (m110) cc_final: 0.7496 (m-40) REVERT: O 263 MET cc_start: 0.9144 (mtp) cc_final: 0.8763 (mtp) REVERT: P 54 GLN cc_start: 0.8490 (OUTLIER) cc_final: 0.7735 (mm110) REVERT: P 171 LYS cc_start: 0.8400 (OUTLIER) cc_final: 0.7984 (mttp) REVERT: P 225 ASN cc_start: 0.7894 (m110) cc_final: 0.7510 (m-40) REVERT: P 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8751 (mtp) REVERT: Q 137 GLU cc_start: 0.7545 (tp30) cc_final: 0.7310 (tm-30) REVERT: Q 256 MET cc_start: 0.9007 (ttp) cc_final: 0.8583 (ttp) REVERT: Q 268 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8092 (mmtt) REVERT: R 268 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.7979 (mtpp) REVERT: S 54 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7812 (mm110) REVERT: U 268 LYS cc_start: 0.8613 (OUTLIER) cc_final: 0.7986 (mtpp) REVERT: V 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7811 (mm110) REVERT: X 54 GLN cc_start: 0.8490 (OUTLIER) cc_final: 0.7745 (mm110) REVERT: X 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7970 (mttp) REVERT: X 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7521 (m-40) REVERT: X 263 MET cc_start: 0.9148 (mtp) cc_final: 0.8863 (mtp) REVERT: Y 137 GLU cc_start: 0.7550 (tp30) cc_final: 0.7309 (tm-30) REVERT: Y 256 MET cc_start: 0.9002 (ttp) cc_final: 0.8588 (ttp) REVERT: Y 268 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8095 (mmtt) REVERT: Z 54 GLN cc_start: 0.8486 (OUTLIER) cc_final: 0.7818 (mm110) REVERT: 1 54 GLN cc_start: 0.8489 (OUTLIER) cc_final: 0.7736 (mm110) REVERT: 1 171 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7978 (mttp) REVERT: 1 225 ASN cc_start: 0.7894 (m110) cc_final: 0.7514 (m-40) REVERT: 1 263 MET cc_start: 0.9143 (mtp) cc_final: 0.8861 (mtp) REVERT: 2 137 GLU cc_start: 0.7542 (tp30) cc_final: 0.7308 (tm-30) REVERT: 2 256 MET cc_start: 0.9001 (ttp) cc_final: 0.8593 (ttp) REVERT: 2 268 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.8084 (mmtt) REVERT: 3 268 LYS cc_start: 0.8615 (OUTLIER) cc_final: 0.7987 (mtpp) REVERT: 4 54 GLN cc_start: 0.8490 (OUTLIER) cc_final: 0.7733 (mm110) REVERT: 4 171 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.7984 (mttp) REVERT: 4 225 ASN cc_start: 0.7896 (m110) cc_final: 0.7511 (m-40) REVERT: 4 263 MET cc_start: 0.9146 (mtp) cc_final: 0.8749 (mtp) REVERT: 5 137 GLU cc_start: 0.7546 (tp30) cc_final: 0.7309 (tm-30) REVERT: 5 256 MET cc_start: 0.9006 (ttp) cc_final: 0.8582 (ttp) REVERT: 5 268 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8091 (mmtt) REVERT: 6 54 GLN cc_start: 0.8644 (mm110) cc_final: 0.8409 (mm-40) REVERT: 6 268 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.7978 (mtpp) REVERT: 7 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.7814 (mm110) REVERT: 9 137 GLU cc_start: 0.7544 (tp30) cc_final: 0.7308 (tm-30) REVERT: 9 256 MET cc_start: 0.9001 (ttp) cc_final: 0.8588 (ttp) REVERT: 9 268 LYS cc_start: 0.8534 (OUTLIER) cc_final: 0.8105 (mmtt) REVERT: a 54 GLN cc_start: 0.8653 (mm110) cc_final: 0.8414 (mm-40) REVERT: a 268 LYS cc_start: 0.8638 (OUTLIER) cc_final: 0.7996 (mtpp) REVERT: b 54 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.7816 (mm110) REVERT: d 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7737 (mm110) REVERT: d 171 LYS cc_start: 0.8391 (OUTLIER) cc_final: 0.7978 (mttp) REVERT: d 225 ASN cc_start: 0.7899 (m110) cc_final: 0.7515 (m-40) REVERT: d 263 MET cc_start: 0.9144 (mtp) cc_final: 0.8764 (mtp) REVERT: e 54 GLN cc_start: 0.8491 (OUTLIER) cc_final: 0.7734 (mm110) REVERT: e 171 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.7983 (mttp) REVERT: e 225 ASN cc_start: 0.7895 (m110) cc_final: 0.7511 (m-40) REVERT: e 263 MET cc_start: 0.9152 (mtp) cc_final: 0.8861 (mtp) REVERT: f 137 GLU cc_start: 0.7545 (tp30) cc_final: 0.7310 (tm-30) REVERT: f 256 MET cc_start: 0.9006 (ttp) cc_final: 0.8585 (ttp) REVERT: f 268 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8089 (mmtt) REVERT: g 268 LYS cc_start: 0.8611 (OUTLIER) cc_final: 0.7981 (mtpp) REVERT: h 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7814 (mm110) REVERT: j 137 GLU cc_start: 0.7542 (tp30) cc_final: 0.7307 (tm-30) REVERT: j 256 MET cc_start: 0.8998 (ttp) cc_final: 0.8586 (ttp) REVERT: j 268 LYS cc_start: 0.8534 (OUTLIER) cc_final: 0.8105 (mmtt) REVERT: k 54 GLN cc_start: 0.8652 (mm110) cc_final: 0.8414 (mm-40) REVERT: k 268 LYS cc_start: 0.8637 (OUTLIER) cc_final: 0.7996 (mtpp) REVERT: l 54 GLN cc_start: 0.8492 (OUTLIER) cc_final: 0.7817 (mm110) REVERT: n 54 GLN cc_start: 0.8489 (OUTLIER) cc_final: 0.7738 (mm110) REVERT: n 171 LYS cc_start: 0.8390 (OUTLIER) cc_final: 0.7978 (mttp) REVERT: n 225 ASN cc_start: 0.7898 (m110) cc_final: 0.7514 (m-40) REVERT: n 263 MET cc_start: 0.9144 (mtp) cc_final: 0.8765 (mtp) REVERT: o 268 LYS cc_start: 0.8612 (OUTLIER) cc_final: 0.7986 (mtpp) REVERT: p 54 GLN cc_start: 0.8484 (OUTLIER) cc_final: 0.7810 (mm110) REVERT: r 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7741 (mm110) REVERT: r 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7970 (mttp) REVERT: r 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7499 (m-40) REVERT: r 263 MET cc_start: 0.9142 (mtp) cc_final: 0.8756 (mtp) REVERT: s 137 GLU cc_start: 0.7551 (tp30) cc_final: 0.7308 (tm-30) REVERT: s 256 MET cc_start: 0.9004 (ttp) cc_final: 0.8592 (ttp) REVERT: s 268 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8096 (mmtt) REVERT: t 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7818 (mm110) REVERT: v 54 GLN cc_start: 0.8497 (OUTLIER) cc_final: 0.7871 (mm110) REVERT: v 171 LYS cc_start: 0.8401 (OUTLIER) cc_final: 0.7978 (mttp) REVERT: v 225 ASN cc_start: 0.7895 (m110) cc_final: 0.7489 (m-40) REVERT: v 263 MET cc_start: 0.9137 (mtp) cc_final: 0.8749 (mtp) REVERT: w 137 GLU cc_start: 0.7543 (tp30) cc_final: 0.7308 (tm-30) REVERT: w 256 MET cc_start: 0.9002 (ttp) cc_final: 0.8587 (ttp) REVERT: w 268 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8086 (mmtt) REVERT: x 54 GLN cc_start: 0.8648 (mm110) cc_final: 0.8417 (mm-40) REVERT: x 268 LYS cc_start: 0.8611 (OUTLIER) cc_final: 0.7986 (mtpp) outliers start: 305 outliers final: 190 residues processed: 1304 average time/residue: 2.7684 time to fit residues: 4693.7488 Evaluate side-chains 1304 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 250 poor density : 1054 time to evaluate : 10.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 13 VAL Chi-restraints excluded: chain B residue 171 LYS Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain C residue 268 LYS Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 171 LYS Chi-restraints excluded: chain E residue 208 ILE Chi-restraints excluded: chain E residue 268 LYS Chi-restraints excluded: chain F residue 43 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 171 LYS Chi-restraints excluded: chain F residue 208 ILE Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 54 GLN Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 13 VAL Chi-restraints excluded: chain H residue 171 LYS Chi-restraints excluded: chain H residue 208 ILE Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain I residue 268 LYS Chi-restraints excluded: chain J residue 13 VAL Chi-restraints excluded: chain J residue 124 MET Chi-restraints excluded: chain J residue 171 LYS Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 13 VAL Chi-restraints excluded: chain K residue 124 MET Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 171 LYS Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 268 LYS Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 54 GLN Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 13 VAL Chi-restraints excluded: chain N residue 171 LYS Chi-restraints excluded: chain N residue 208 ILE Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 54 GLN Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain P residue 54 GLN Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain P residue 268 LYS Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 124 MET Chi-restraints excluded: chain Q residue 171 LYS Chi-restraints excluded: chain Q residue 208 ILE Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 171 LYS Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain R residue 268 LYS Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 54 GLN Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 289 LEU Chi-restraints excluded: chain T residue 13 VAL Chi-restraints excluded: chain T residue 171 LYS Chi-restraints excluded: chain T residue 208 ILE Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 43 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 171 LYS Chi-restraints excluded: chain U residue 208 ILE Chi-restraints excluded: chain U residue 268 LYS Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 54 GLN Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 13 VAL Chi-restraints excluded: chain W residue 171 LYS Chi-restraints excluded: chain W residue 208 ILE Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 54 GLN Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain X residue 268 LYS Chi-restraints excluded: chain Y residue 13 VAL Chi-restraints excluded: chain Y residue 124 MET Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 43 THR Chi-restraints excluded: chain Z residue 54 GLN Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 289 LEU Chi-restraints excluded: chain 0 residue 13 VAL Chi-restraints excluded: chain 0 residue 171 LYS Chi-restraints excluded: chain 0 residue 208 ILE Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 54 GLN Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 1 residue 268 LYS Chi-restraints excluded: chain 2 residue 13 VAL Chi-restraints excluded: chain 2 residue 124 MET Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 43 THR Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 171 LYS Chi-restraints excluded: chain 3 residue 208 ILE Chi-restraints excluded: chain 3 residue 268 LYS Chi-restraints excluded: chain 4 residue 54 GLN Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 4 residue 268 LYS Chi-restraints excluded: chain 5 residue 13 VAL Chi-restraints excluded: chain 5 residue 124 MET Chi-restraints excluded: chain 5 residue 171 LYS Chi-restraints excluded: chain 5 residue 208 ILE Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 43 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 171 LYS Chi-restraints excluded: chain 6 residue 208 ILE Chi-restraints excluded: chain 6 residue 268 LYS Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 54 GLN Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 13 VAL Chi-restraints excluded: chain 8 residue 171 LYS Chi-restraints excluded: chain 8 residue 208 ILE Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 13 VAL Chi-restraints excluded: chain 9 residue 124 MET Chi-restraints excluded: chain 9 residue 171 LYS Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 43 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 171 LYS Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain a residue 268 LYS Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 54 GLN Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain c residue 13 VAL Chi-restraints excluded: chain c residue 171 LYS Chi-restraints excluded: chain c residue 208 ILE Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 54 GLN Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain d residue 268 LYS Chi-restraints excluded: chain e residue 54 GLN Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain e residue 268 LYS Chi-restraints excluded: chain f residue 13 VAL Chi-restraints excluded: chain f residue 124 MET Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 43 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 171 LYS Chi-restraints excluded: chain g residue 208 ILE Chi-restraints excluded: chain g residue 268 LYS Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 54 GLN Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain i residue 13 VAL Chi-restraints excluded: chain i residue 171 LYS Chi-restraints excluded: chain i residue 208 ILE Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 13 VAL Chi-restraints excluded: chain j residue 124 MET Chi-restraints excluded: chain j residue 171 LYS Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 171 LYS Chi-restraints excluded: chain k residue 208 ILE Chi-restraints excluded: chain k residue 268 LYS Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 54 GLN Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 13 VAL Chi-restraints excluded: chain m residue 171 LYS Chi-restraints excluded: chain m residue 208 ILE Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 54 GLN Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain n residue 268 LYS Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 171 LYS Chi-restraints excluded: chain o residue 208 ILE Chi-restraints excluded: chain o residue 268 LYS Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 54 GLN Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 289 LEU Chi-restraints excluded: chain q residue 13 VAL Chi-restraints excluded: chain q residue 171 LYS Chi-restraints excluded: chain q residue 208 ILE Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 54 GLN Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain r residue 268 LYS Chi-restraints excluded: chain s residue 13 VAL Chi-restraints excluded: chain s residue 124 MET Chi-restraints excluded: chain s residue 171 LYS Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 289 LEU Chi-restraints excluded: chain u residue 13 VAL Chi-restraints excluded: chain u residue 171 LYS Chi-restraints excluded: chain u residue 208 ILE Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain v residue 268 LYS Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 124 MET Chi-restraints excluded: chain w residue 171 LYS Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 43 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 171 LYS Chi-restraints excluded: chain x residue 208 ILE Chi-restraints excluded: chain x residue 268 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1567 optimal weight: 0.8980 chunk 183 optimal weight: 6.9990 chunk 926 optimal weight: 3.9990 chunk 1187 optimal weight: 0.9990 chunk 919 optimal weight: 5.9990 chunk 1368 optimal weight: 3.9990 chunk 907 optimal weight: 0.6980 chunk 1619 optimal weight: 6.9990 chunk 1013 optimal weight: 2.9990 chunk 987 optimal weight: 6.9990 chunk 747 optimal weight: 0.3980 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN D 254 GLN H 254 GLN J 254 GLN K 254 GLN N 254 GLN Q 254 GLN T 254 GLN W 254 GLN Y 254 GLN 0 254 GLN 2 254 GLN 5 254 GLN 8 254 GLN 9 254 GLN c 254 GLN f 254 GLN i 254 GLN j 254 GLN m 254 GLN q 254 GLN s 254 GLN u 254 GLN w 254 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.1972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 136260 Z= 0.157 Angle : 0.473 3.606 185700 Z= 0.245 Chirality : 0.043 0.134 21480 Planarity : 0.005 0.049 24000 Dihedral : 4.850 18.459 18720 Min Nonbonded Distance : 2.252 Molprobity Statistics. All-atom Clashscore : 5.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 1.28 % Allowed : 12.92 % Favored : 85.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.08 (0.06), residues: 16560 helix: 0.80 (0.07), residues: 4260 sheet: 0.77 (0.07), residues: 3780 loop : -0.87 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP I 35 HIS 0.002 0.000 HIS 4 110 PHE 0.013 0.001 PHE 5 176 TYR 0.009 0.001 TYR Q 50 ARG 0.010 0.000 ARG o 29 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1345 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1158 time to evaluate : 11.204 Fit side-chains REVERT: A 171 LYS cc_start: 0.8404 (OUTLIER) cc_final: 0.8023 (mttp) REVERT: B 137 GLU cc_start: 0.7336 (tp30) cc_final: 0.7042 (tm-30) REVERT: C 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8164 (mm-40) REVERT: C 263 MET cc_start: 0.9181 (mtp) cc_final: 0.8845 (mtp) REVERT: D 256 MET cc_start: 0.8889 (ttp) cc_final: 0.8432 (ttp) REVERT: D 268 LYS cc_start: 0.8471 (OUTLIER) cc_final: 0.8008 (mmtt) REVERT: E 20 ASN cc_start: 0.7625 (m-40) cc_final: 0.7294 (m-40) REVERT: E 229 LYS cc_start: 0.8927 (mttt) cc_final: 0.8681 (mttt) REVERT: E 268 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.7928 (mtpp) REVERT: F 20 ASN cc_start: 0.7622 (m-40) cc_final: 0.7297 (m-40) REVERT: F 268 LYS cc_start: 0.8524 (OUTLIER) cc_final: 0.7926 (mtpp) REVERT: G 171 LYS cc_start: 0.8411 (OUTLIER) cc_final: 0.8025 (mttp) REVERT: H 137 GLU cc_start: 0.7339 (tp30) cc_final: 0.7045 (tm-30) REVERT: I 54 GLN cc_start: 0.8484 (mt0) cc_final: 0.8163 (mm-40) REVERT: I 225 ASN cc_start: 0.7904 (m110) cc_final: 0.7597 (m-40) REVERT: I 263 MET cc_start: 0.9183 (mtp) cc_final: 0.8832 (mtp) REVERT: J 256 MET cc_start: 0.8897 (ttp) cc_final: 0.8441 (ttp) REVERT: J 268 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8017 (mmtt) REVERT: K 256 MET cc_start: 0.8886 (ttp) cc_final: 0.8434 (ttp) REVERT: K 268 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8021 (mmtt) REVERT: L 20 ASN cc_start: 0.7626 (m-40) cc_final: 0.7306 (m-40) REVERT: L 229 LYS cc_start: 0.8899 (mttt) cc_final: 0.8664 (mttt) REVERT: L 268 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.7928 (mtpp) REVERT: M 171 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.8030 (mttp) REVERT: N 137 GLU cc_start: 0.7332 (tp30) cc_final: 0.7048 (tm-30) REVERT: O 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8167 (mm-40) REVERT: O 263 MET cc_start: 0.9181 (mtp) cc_final: 0.8842 (mtp) REVERT: P 54 GLN cc_start: 0.8484 (mt0) cc_final: 0.8161 (mm-40) REVERT: P 225 ASN cc_start: 0.7902 (m110) cc_final: 0.7597 (m-40) REVERT: P 263 MET cc_start: 0.9189 (mtp) cc_final: 0.8835 (mtp) REVERT: Q 256 MET cc_start: 0.8897 (ttp) cc_final: 0.8426 (ttp) REVERT: Q 268 LYS cc_start: 0.8473 (OUTLIER) cc_final: 0.8015 (mmtt) REVERT: R 20 ASN cc_start: 0.7618 (m-40) cc_final: 0.7289 (m-40) REVERT: R 268 LYS cc_start: 0.8517 (OUTLIER) cc_final: 0.7920 (mtpp) REVERT: S 171 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8032 (mttp) REVERT: T 137 GLU cc_start: 0.7334 (tp30) cc_final: 0.7049 (tm-30) REVERT: U 20 ASN cc_start: 0.7620 (m-40) cc_final: 0.7295 (m-40) REVERT: U 229 LYS cc_start: 0.8931 (mttt) cc_final: 0.8688 (mttt) REVERT: U 268 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: W 137 GLU cc_start: 0.7339 (tp30) cc_final: 0.7045 (tm-30) REVERT: X 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8163 (mm-40) REVERT: X 263 MET cc_start: 0.9185 (mtp) cc_final: 0.8771 (mtp) REVERT: Y 256 MET cc_start: 0.8897 (ttp) cc_final: 0.8443 (ttp) REVERT: Y 268 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.8019 (mmtt) REVERT: Z 171 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.8012 (mttp) REVERT: 0 137 GLU cc_start: 0.7336 (tp30) cc_final: 0.7042 (tm-30) REVERT: 1 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8165 (mm-40) REVERT: 1 263 MET cc_start: 0.9184 (mtp) cc_final: 0.8783 (mtp) REVERT: 2 256 MET cc_start: 0.8891 (ttp) cc_final: 0.8432 (ttp) REVERT: 2 268 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8005 (mmtt) REVERT: 3 20 ASN cc_start: 0.7626 (m-40) cc_final: 0.7295 (m-40) REVERT: 3 229 LYS cc_start: 0.8933 (mttt) cc_final: 0.8696 (mttt) REVERT: 3 268 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.7927 (mtpp) REVERT: 4 54 GLN cc_start: 0.8484 (mt0) cc_final: 0.8162 (mm-40) REVERT: 4 225 ASN cc_start: 0.7903 (m110) cc_final: 0.7597 (m-40) REVERT: 4 263 MET cc_start: 0.9189 (mtp) cc_final: 0.8837 (mtp) REVERT: 5 256 MET cc_start: 0.8901 (ttp) cc_final: 0.8440 (ttp) REVERT: 5 268 LYS cc_start: 0.8471 (OUTLIER) cc_final: 0.8012 (mmtt) REVERT: 6 20 ASN cc_start: 0.7619 (m-40) cc_final: 0.7290 (m-40) REVERT: 6 229 LYS cc_start: 0.8926 (mttt) cc_final: 0.8679 (mttt) REVERT: 6 268 LYS cc_start: 0.8518 (OUTLIER) cc_final: 0.7920 (mtpp) REVERT: 7 171 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8030 (mttp) REVERT: 8 137 GLU cc_start: 0.7334 (tp30) cc_final: 0.7048 (tm-30) REVERT: 9 256 MET cc_start: 0.8887 (ttp) cc_final: 0.8428 (ttp) REVERT: 9 268 LYS cc_start: 0.8477 (OUTLIER) cc_final: 0.8023 (mmtt) REVERT: a 20 ASN cc_start: 0.7626 (m-40) cc_final: 0.7304 (m-40) REVERT: a 229 LYS cc_start: 0.8929 (mttt) cc_final: 0.8681 (mttt) REVERT: a 268 LYS cc_start: 0.8554 (OUTLIER) cc_final: 0.7932 (mtpp) REVERT: b 171 LYS cc_start: 0.8418 (OUTLIER) cc_final: 0.8031 (mttp) REVERT: c 137 GLU cc_start: 0.7332 (tp30) cc_final: 0.7049 (tm-30) REVERT: d 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8167 (mm-40) REVERT: d 225 ASN cc_start: 0.7906 (m110) cc_final: 0.7600 (m-40) REVERT: d 263 MET cc_start: 0.9181 (mtp) cc_final: 0.8840 (mtp) REVERT: e 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8161 (mm-40) REVERT: e 225 ASN cc_start: 0.7903 (m110) cc_final: 0.7597 (m-40) REVERT: e 263 MET cc_start: 0.9191 (mtp) cc_final: 0.8776 (mtp) REVERT: f 256 MET cc_start: 0.8898 (ttp) cc_final: 0.8426 (ttp) REVERT: f 268 LYS cc_start: 0.8471 (OUTLIER) cc_final: 0.8012 (mmtt) REVERT: g 20 ASN cc_start: 0.7620 (m-40) cc_final: 0.7291 (m-40) REVERT: g 229 LYS cc_start: 0.8933 (mttt) cc_final: 0.8696 (mttt) REVERT: g 268 LYS cc_start: 0.8518 (OUTLIER) cc_final: 0.7918 (mtpp) REVERT: h 171 LYS cc_start: 0.8413 (OUTLIER) cc_final: 0.8032 (mttp) REVERT: i 137 GLU cc_start: 0.7334 (tp30) cc_final: 0.7049 (tm-30) REVERT: j 256 MET cc_start: 0.8890 (ttp) cc_final: 0.8441 (ttp) REVERT: j 268 LYS cc_start: 0.8478 (OUTLIER) cc_final: 0.8023 (mmtt) REVERT: k 20 ASN cc_start: 0.7626 (m-40) cc_final: 0.7305 (m-40) REVERT: k 268 LYS cc_start: 0.8553 (OUTLIER) cc_final: 0.7931 (mtpp) REVERT: l 171 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.8030 (mttp) REVERT: m 137 GLU cc_start: 0.7333 (tp30) cc_final: 0.7048 (tm-30) REVERT: n 54 GLN cc_start: 0.8483 (mt0) cc_final: 0.8167 (mm-40) REVERT: n 225 ASN cc_start: 0.7905 (m110) cc_final: 0.7597 (m-40) REVERT: n 263 MET cc_start: 0.9181 (mtp) cc_final: 0.8838 (mtp) REVERT: o 20 ASN cc_start: 0.7621 (m-40) cc_final: 0.7296 (m-40) REVERT: o 229 LYS cc_start: 0.8926 (mttt) cc_final: 0.8676 (mttt) REVERT: o 268 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: q 137 GLU cc_start: 0.7340 (tp30) cc_final: 0.7045 (tm-30) REVERT: r 54 GLN cc_start: 0.8484 (mt0) cc_final: 0.8163 (mm-40) REVERT: r 263 MET cc_start: 0.9183 (mtp) cc_final: 0.8834 (mtp) REVERT: s 256 MET cc_start: 0.8895 (ttp) cc_final: 0.8451 (ttp) REVERT: s 268 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8018 (mmtt) REVERT: t 171 LYS cc_start: 0.8403 (OUTLIER) cc_final: 0.8023 (mttp) REVERT: u 137 GLU cc_start: 0.7335 (tp30) cc_final: 0.7043 (tm-30) REVERT: v 54 GLN cc_start: 0.8470 (mt0) cc_final: 0.8154 (mm-40) REVERT: v 263 MET cc_start: 0.9181 (mtp) cc_final: 0.8844 (mtp) REVERT: w 256 MET cc_start: 0.8895 (ttp) cc_final: 0.8447 (ttp) REVERT: w 268 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8007 (mmtt) REVERT: x 20 ASN cc_start: 0.7626 (m-40) cc_final: 0.7293 (m-40) REVERT: x 229 LYS cc_start: 0.8928 (mttt) cc_final: 0.8681 (mttt) REVERT: x 268 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.7929 (mtpp) outliers start: 187 outliers final: 69 residues processed: 1297 average time/residue: 2.7743 time to fit residues: 4679.5087 Evaluate side-chains 1198 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 1095 time to evaluate : 10.979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 171 LYS Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 268 LYS Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 171 LYS Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain J residue 13 VAL Chi-restraints excluded: chain J residue 171 LYS Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 13 VAL Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 268 LYS Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 171 LYS Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 171 LYS Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 268 LYS Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 171 LYS Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 268 LYS Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain Y residue 13 VAL Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 171 LYS Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 2 residue 13 VAL Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 268 LYS Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 5 residue 13 VAL Chi-restraints excluded: chain 5 residue 171 LYS Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 268 LYS Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 171 LYS Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 13 VAL Chi-restraints excluded: chain 9 residue 171 LYS Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 268 LYS Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 171 LYS Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain f residue 13 VAL Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 268 LYS Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 171 LYS Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 13 VAL Chi-restraints excluded: chain j residue 171 LYS Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 268 LYS Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 171 LYS Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 268 LYS Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain s residue 13 VAL Chi-restraints excluded: chain s residue 171 LYS Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 171 LYS Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 171 LYS Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 268 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1001 optimal weight: 2.9990 chunk 646 optimal weight: 5.9990 chunk 967 optimal weight: 8.9990 chunk 487 optimal weight: 7.9990 chunk 318 optimal weight: 8.9990 chunk 313 optimal weight: 10.0000 chunk 1029 optimal weight: 8.9990 chunk 1103 optimal weight: 2.9990 chunk 800 optimal weight: 10.0000 chunk 150 optimal weight: 8.9990 chunk 1272 optimal weight: 0.9980 overall best weight: 4.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 20 ASN B 254 GLN D 254 GLN H 20 ASN H 254 GLN J 254 GLN K 254 GLN N 20 ASN Q 254 GLN T 20 ASN T 254 GLN W 20 ASN W 254 GLN Y 254 GLN 0 20 ASN 0 254 GLN 2 254 GLN 5 254 GLN 8 20 ASN 9 254 GLN c 20 ASN c 254 GLN f 254 GLN i 20 ASN j 254 GLN m 20 ASN m 254 GLN q 20 ASN s 254 GLN u 20 ASN u 254 GLN w 254 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8547 moved from start: 0.1784 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.037 136260 Z= 0.387 Angle : 0.627 9.021 185700 Z= 0.315 Chirality : 0.048 0.158 21480 Planarity : 0.006 0.051 24000 Dihedral : 5.435 20.018 18720 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 5.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 1.64 % Allowed : 13.07 % Favored : 85.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.06), residues: 16560 helix: 0.53 (0.07), residues: 4260 sheet: 0.69 (0.07), residues: 3780 loop : -1.01 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.003 TRP J 170 HIS 0.003 0.001 HIS 0 110 PHE 0.015 0.001 PHE Z 176 TYR 0.015 0.002 TYR J 50 ARG 0.010 0.001 ARG 3 29 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1302 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1063 time to evaluate : 11.271 Fit side-chains REVERT: C 54 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.7674 (mt0) REVERT: C 171 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8012 (mttp) REVERT: D 29 ARG cc_start: 0.7630 (OUTLIER) cc_final: 0.7392 (ptp-110) REVERT: D 256 MET cc_start: 0.8979 (ttp) cc_final: 0.8555 (ttp) REVERT: D 268 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8087 (mmtt) REVERT: E 268 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.7990 (mtpp) REVERT: F 268 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.7988 (mtpp) REVERT: I 54 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.7677 (mt0) REVERT: I 171 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8006 (mttp) REVERT: I 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7552 (m-40) REVERT: J 29 ARG cc_start: 0.7573 (OUTLIER) cc_final: 0.7325 (ptp-110) REVERT: J 256 MET cc_start: 0.8980 (ttp) cc_final: 0.8547 (ttp) REVERT: J 268 LYS cc_start: 0.8530 (OUTLIER) cc_final: 0.8099 (mmtt) REVERT: K 29 ARG cc_start: 0.7636 (OUTLIER) cc_final: 0.7397 (ptp-110) REVERT: K 256 MET cc_start: 0.8970 (ttp) cc_final: 0.8542 (ttp) REVERT: K 268 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8103 (mmtt) REVERT: L 268 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.7995 (mtpp) REVERT: O 54 GLN cc_start: 0.8477 (OUTLIER) cc_final: 0.7666 (mt0) REVERT: O 171 LYS cc_start: 0.8428 (OUTLIER) cc_final: 0.7910 (mttp) REVERT: P 54 GLN cc_start: 0.8480 (OUTLIER) cc_final: 0.7675 (mt0) REVERT: P 171 LYS cc_start: 0.8439 (OUTLIER) cc_final: 0.7920 (mttp) REVERT: P 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7554 (m-40) REVERT: Q 29 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.7334 (ptp-110) REVERT: Q 256 MET cc_start: 0.8983 (ttp) cc_final: 0.8543 (ttp) REVERT: Q 268 LYS cc_start: 0.8527 (OUTLIER) cc_final: 0.8095 (mmtt) REVERT: R 268 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.7984 (mtpp) REVERT: U 268 LYS cc_start: 0.8620 (OUTLIER) cc_final: 0.7986 (mtpp) REVERT: X 54 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.7679 (mt0) REVERT: X 171 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.7908 (mttp) REVERT: Y 29 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.7328 (ptp-110) REVERT: Y 256 MET cc_start: 0.8981 (ttp) cc_final: 0.8547 (ttp) REVERT: Y 268 LYS cc_start: 0.8532 (OUTLIER) cc_final: 0.8101 (mmtt) REVERT: 1 54 GLN cc_start: 0.8480 (OUTLIER) cc_final: 0.7676 (mt0) REVERT: 1 171 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8011 (mttp) REVERT: 2 29 ARG cc_start: 0.7572 (OUTLIER) cc_final: 0.7327 (ptp-110) REVERT: 2 256 MET cc_start: 0.8979 (ttp) cc_final: 0.8554 (ttp) REVERT: 2 268 LYS cc_start: 0.8522 (OUTLIER) cc_final: 0.8087 (mmtt) REVERT: 3 268 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.7989 (mtpp) REVERT: 4 54 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.7665 (mt0) REVERT: 4 171 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.8016 (mttp) REVERT: 4 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7553 (m-40) REVERT: 5 29 ARG cc_start: 0.7568 (OUTLIER) cc_final: 0.7330 (ptp-110) REVERT: 5 256 MET cc_start: 0.8985 (ttp) cc_final: 0.8546 (ttp) REVERT: 5 268 LYS cc_start: 0.8526 (OUTLIER) cc_final: 0.8093 (mmtt) REVERT: 6 268 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.7984 (mtpp) REVERT: 9 29 ARG cc_start: 0.7579 (OUTLIER) cc_final: 0.7335 (ptp-110) REVERT: 9 256 MET cc_start: 0.8977 (ttp) cc_final: 0.8551 (ttp) REVERT: 9 268 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8107 (mmtt) REVERT: a 268 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.7996 (mtpp) REVERT: d 54 GLN cc_start: 0.8476 (OUTLIER) cc_final: 0.7665 (mt0) REVERT: d 171 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.8005 (mttp) REVERT: d 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7552 (m-40) REVERT: e 54 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.7667 (mt0) REVERT: e 171 LYS cc_start: 0.8440 (OUTLIER) cc_final: 0.7919 (mttp) REVERT: e 225 ASN cc_start: 0.7908 (m110) cc_final: 0.7553 (m-40) REVERT: f 29 ARG cc_start: 0.7572 (OUTLIER) cc_final: 0.7331 (ptp-110) REVERT: f 256 MET cc_start: 0.8985 (ttp) cc_final: 0.8545 (ttp) REVERT: f 268 LYS cc_start: 0.8525 (OUTLIER) cc_final: 0.8091 (mmtt) REVERT: g 268 LYS cc_start: 0.8617 (OUTLIER) cc_final: 0.7985 (mtpp) REVERT: j 29 ARG cc_start: 0.7577 (OUTLIER) cc_final: 0.7329 (ptp-110) REVERT: j 256 MET cc_start: 0.8976 (ttp) cc_final: 0.8549 (ttp) REVERT: j 268 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8106 (mmtt) REVERT: k 268 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.7996 (mtpp) REVERT: n 54 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.7666 (mt0) REVERT: n 171 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.8005 (mttp) REVERT: n 225 ASN cc_start: 0.7909 (m110) cc_final: 0.7551 (m-40) REVERT: o 268 LYS cc_start: 0.8622 (OUTLIER) cc_final: 0.7987 (mtpp) REVERT: r 54 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.7667 (mt0) REVERT: r 171 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.7908 (mttp) REVERT: s 29 ARG cc_start: 0.7574 (OUTLIER) cc_final: 0.7331 (ptp-110) REVERT: s 256 MET cc_start: 0.8974 (ttp) cc_final: 0.8538 (ttp) REVERT: s 268 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8099 (mmtt) REVERT: v 54 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7784 (mt0) REVERT: v 171 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.8011 (mttp) REVERT: w 29 ARG cc_start: 0.7577 (OUTLIER) cc_final: 0.7328 (ptp-110) REVERT: w 256 MET cc_start: 0.8979 (ttp) cc_final: 0.8554 (ttp) REVERT: w 268 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.8089 (mmtt) REVERT: x 268 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.7989 (mtpp) outliers start: 239 outliers final: 128 residues processed: 1225 average time/residue: 2.9114 time to fit residues: 4613.8188 Evaluate side-chains 1235 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 1047 time to evaluate : 11.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 54 GLN Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain C residue 268 LYS Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 171 LYS Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 43 THR Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 208 ILE Chi-restraints excluded: chain E residue 268 LYS Chi-restraints excluded: chain F residue 43 THR Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 208 ILE Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 54 GLN Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain I residue 268 LYS Chi-restraints excluded: chain J residue 13 VAL Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 124 MET Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 13 VAL Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 124 MET Chi-restraints excluded: chain K residue 171 LYS Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 208 ILE Chi-restraints excluded: chain L residue 268 LYS Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 54 GLN Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain P residue 54 GLN Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain P residue 268 LYS Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 208 ILE Chi-restraints excluded: chain R residue 268 LYS Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 289 LEU Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 43 THR Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 208 ILE Chi-restraints excluded: chain U residue 268 LYS Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 54 GLN Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain X residue 268 LYS Chi-restraints excluded: chain Y residue 13 VAL Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 124 MET Chi-restraints excluded: chain Y residue 171 LYS Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 289 LEU Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 54 GLN Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 1 residue 268 LYS Chi-restraints excluded: chain 2 residue 13 VAL Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 171 LYS Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 43 THR Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 208 ILE Chi-restraints excluded: chain 3 residue 268 LYS Chi-restraints excluded: chain 4 residue 54 GLN Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 4 residue 268 LYS Chi-restraints excluded: chain 5 residue 13 VAL Chi-restraints excluded: chain 5 residue 29 ARG Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 43 THR Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 208 ILE Chi-restraints excluded: chain 6 residue 268 LYS Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 13 VAL Chi-restraints excluded: chain 9 residue 29 ARG Chi-restraints excluded: chain 9 residue 124 MET Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 43 THR Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 208 ILE Chi-restraints excluded: chain a residue 268 LYS Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 54 GLN Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain d residue 268 LYS Chi-restraints excluded: chain e residue 54 GLN Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain e residue 268 LYS Chi-restraints excluded: chain f residue 13 VAL Chi-restraints excluded: chain f residue 29 ARG Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 43 THR Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 208 ILE Chi-restraints excluded: chain g residue 268 LYS Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 13 VAL Chi-restraints excluded: chain j residue 29 ARG Chi-restraints excluded: chain j residue 124 MET Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 43 THR Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 208 ILE Chi-restraints excluded: chain k residue 268 LYS Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 54 GLN Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain n residue 268 LYS Chi-restraints excluded: chain o residue 43 THR Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 208 ILE Chi-restraints excluded: chain o residue 268 LYS Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 289 LEU Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 54 GLN Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain r residue 268 LYS Chi-restraints excluded: chain s residue 13 VAL Chi-restraints excluded: chain s residue 29 ARG Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 289 LEU Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain v residue 268 LYS Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 43 THR Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 208 ILE Chi-restraints excluded: chain x residue 268 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1472 optimal weight: 7.9990 chunk 1551 optimal weight: 2.9990 chunk 1415 optimal weight: 1.9990 chunk 1508 optimal weight: 1.9990 chunk 1550 optimal weight: 2.9990 chunk 908 optimal weight: 5.9990 chunk 657 optimal weight: 0.9980 chunk 1184 optimal weight: 0.8980 chunk 463 optimal weight: 0.9980 chunk 1363 optimal weight: 3.9990 chunk 1427 optimal weight: 10.0000 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN D 254 GLN H 254 GLN J 254 GLN K 254 GLN Q 254 GLN T 254 GLN W 254 GLN Y 254 GLN 0 254 GLN 2 254 GLN 5 254 GLN 9 254 GLN c 254 GLN f 254 GLN j 254 GLN m 254 GLN s 254 GLN u 254 GLN w 254 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8487 moved from start: 0.1987 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 136260 Z= 0.174 Angle : 0.486 4.452 185700 Z= 0.251 Chirality : 0.043 0.134 21480 Planarity : 0.005 0.050 24000 Dihedral : 4.895 18.328 18720 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 4.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer: Outliers : 1.32 % Allowed : 13.46 % Favored : 85.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.06), residues: 16560 helix: 0.90 (0.07), residues: 4260 sheet: 0.81 (0.07), residues: 3780 loop : -0.87 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 2 35 HIS 0.002 0.000 HIS n 110 PHE 0.014 0.001 PHE 5 176 TYR 0.011 0.001 TYR D 50 ARG 0.011 0.000 ARG U 29 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1269 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 1077 time to evaluate : 11.203 Fit side-chains REVERT: C 171 LYS cc_start: 0.8242 (OUTLIER) cc_final: 0.7865 (mttp) REVERT: C 263 MET cc_start: 0.9026 (mtp) cc_final: 0.8792 (mtp) REVERT: D 29 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.7334 (ptp-110) REVERT: D 256 MET cc_start: 0.8891 (ttp) cc_final: 0.8505 (ttp) REVERT: D 268 LYS cc_start: 0.8475 (OUTLIER) cc_final: 0.8020 (mmtt) REVERT: E 20 ASN cc_start: 0.7658 (m-40) cc_final: 0.7325 (m-40) REVERT: E 268 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.7924 (mtpp) REVERT: F 20 ASN cc_start: 0.7650 (m-40) cc_final: 0.7321 (m-40) REVERT: F 268 LYS cc_start: 0.8545 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: I 171 LYS cc_start: 0.8240 (OUTLIER) cc_final: 0.7854 (mttp) REVERT: I 263 MET cc_start: 0.9010 (mtp) cc_final: 0.8779 (mtp) REVERT: J 29 ARG cc_start: 0.7536 (OUTLIER) cc_final: 0.7328 (ptp-110) REVERT: J 256 MET cc_start: 0.8888 (ttp) cc_final: 0.8497 (ttp) REVERT: J 268 LYS cc_start: 0.8483 (OUTLIER) cc_final: 0.8032 (mmtt) REVERT: K 29 ARG cc_start: 0.7545 (OUTLIER) cc_final: 0.7340 (ptp-110) REVERT: K 256 MET cc_start: 0.8887 (ttp) cc_final: 0.8502 (ttp) REVERT: K 268 LYS cc_start: 0.8479 (OUTLIER) cc_final: 0.8035 (mmtt) REVERT: L 20 ASN cc_start: 0.7661 (m-40) cc_final: 0.7338 (m-40) REVERT: L 268 LYS cc_start: 0.8571 (OUTLIER) cc_final: 0.7931 (mtpp) REVERT: O 171 LYS cc_start: 0.8233 (OUTLIER) cc_final: 0.7859 (mttp) REVERT: O 263 MET cc_start: 0.9021 (mtp) cc_final: 0.8788 (mtp) REVERT: P 171 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7865 (mttp) REVERT: P 263 MET cc_start: 0.9012 (mtp) cc_final: 0.8780 (mtp) REVERT: Q 29 ARG cc_start: 0.7534 (OUTLIER) cc_final: 0.7334 (ptp-110) REVERT: Q 256 MET cc_start: 0.8889 (ttp) cc_final: 0.8494 (ttp) REVERT: Q 268 LYS cc_start: 0.8479 (OUTLIER) cc_final: 0.8032 (mmtt) REVERT: R 20 ASN cc_start: 0.7649 (m-40) cc_final: 0.7312 (m-40) REVERT: R 268 LYS cc_start: 0.8542 (OUTLIER) cc_final: 0.7919 (mtpp) REVERT: U 20 ASN cc_start: 0.7650 (m-40) cc_final: 0.7321 (m-40) REVERT: U 268 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.7922 (mtpp) REVERT: V 171 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.8037 (mttp) REVERT: X 171 LYS cc_start: 0.8239 (OUTLIER) cc_final: 0.7855 (mttp) REVERT: X 263 MET cc_start: 0.9009 (mtp) cc_final: 0.8782 (mtp) REVERT: Y 29 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.7334 (ptp-110) REVERT: Y 256 MET cc_start: 0.8885 (ttp) cc_final: 0.8495 (ttp) REVERT: Y 268 LYS cc_start: 0.8485 (OUTLIER) cc_final: 0.8033 (mmtt) REVERT: 1 171 LYS cc_start: 0.8240 (OUTLIER) cc_final: 0.7863 (mttp) REVERT: 1 263 MET cc_start: 0.9021 (mtp) cc_final: 0.8788 (mtp) REVERT: 2 29 ARG cc_start: 0.7537 (OUTLIER) cc_final: 0.7331 (ptp-110) REVERT: 2 256 MET cc_start: 0.8888 (ttp) cc_final: 0.8506 (ttp) REVERT: 2 268 LYS cc_start: 0.8475 (OUTLIER) cc_final: 0.8022 (mmtt) REVERT: 3 20 ASN cc_start: 0.7660 (m-40) cc_final: 0.7326 (m-40) REVERT: 3 268 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: 4 171 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7866 (mttp) REVERT: 4 263 MET cc_start: 0.9020 (mtp) cc_final: 0.8789 (mtp) REVERT: 5 256 MET cc_start: 0.8892 (ttp) cc_final: 0.8492 (ttp) REVERT: 5 268 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8030 (mmtt) REVERT: 6 20 ASN cc_start: 0.7648 (m-40) cc_final: 0.7313 (m-40) REVERT: 6 268 LYS cc_start: 0.8542 (OUTLIER) cc_final: 0.7918 (mtpp) REVERT: 7 171 LYS cc_start: 0.8432 (OUTLIER) cc_final: 0.8052 (mttp) REVERT: 9 29 ARG cc_start: 0.7543 (OUTLIER) cc_final: 0.7339 (ptp-110) REVERT: 9 256 MET cc_start: 0.8883 (ttp) cc_final: 0.8497 (ttp) REVERT: 9 268 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8037 (mmtt) REVERT: a 20 ASN cc_start: 0.7660 (m-40) cc_final: 0.7334 (m-40) REVERT: a 268 LYS cc_start: 0.8573 (OUTLIER) cc_final: 0.7930 (mtpp) REVERT: d 171 LYS cc_start: 0.8234 (OUTLIER) cc_final: 0.7860 (mttp) REVERT: d 263 MET cc_start: 0.9023 (mtp) cc_final: 0.8791 (mtp) REVERT: e 171 LYS cc_start: 0.8240 (OUTLIER) cc_final: 0.7865 (mttp) REVERT: e 263 MET cc_start: 0.9013 (mtp) cc_final: 0.8787 (mtp) REVERT: f 29 ARG cc_start: 0.7536 (OUTLIER) cc_final: 0.7335 (ptp-110) REVERT: f 256 MET cc_start: 0.8890 (ttp) cc_final: 0.8496 (ttp) REVERT: f 268 LYS cc_start: 0.8476 (OUTLIER) cc_final: 0.8029 (mmtt) REVERT: g 20 ASN cc_start: 0.7647 (m-40) cc_final: 0.7312 (m-40) REVERT: g 268 LYS cc_start: 0.8540 (OUTLIER) cc_final: 0.7918 (mtpp) REVERT: j 29 ARG cc_start: 0.7540 (OUTLIER) cc_final: 0.7333 (ptp-110) REVERT: j 256 MET cc_start: 0.8880 (ttp) cc_final: 0.8497 (ttp) REVERT: j 268 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8037 (mmtt) REVERT: k 20 ASN cc_start: 0.7662 (m-40) cc_final: 0.7338 (m-40) REVERT: k 268 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.7931 (mtpp) REVERT: n 171 LYS cc_start: 0.8235 (OUTLIER) cc_final: 0.7860 (mttp) REVERT: n 263 MET cc_start: 0.9014 (mtp) cc_final: 0.8782 (mtp) REVERT: o 20 ASN cc_start: 0.7650 (m-40) cc_final: 0.7321 (m-40) REVERT: o 268 LYS cc_start: 0.8546 (OUTLIER) cc_final: 0.7923 (mtpp) REVERT: p 171 LYS cc_start: 0.8428 (OUTLIER) cc_final: 0.8039 (mttp) REVERT: r 171 LYS cc_start: 0.8239 (OUTLIER) cc_final: 0.7855 (mttp) REVERT: r 263 MET cc_start: 0.9013 (mtp) cc_final: 0.8785 (mtp) REVERT: s 29 ARG cc_start: 0.7541 (OUTLIER) cc_final: 0.7336 (ptp-110) REVERT: s 256 MET cc_start: 0.8890 (ttp) cc_final: 0.8500 (ttp) REVERT: s 268 LYS cc_start: 0.8483 (OUTLIER) cc_final: 0.8034 (mmtt) REVERT: v 54 GLN cc_start: 0.8485 (OUTLIER) cc_final: 0.8166 (mm-40) REVERT: v 171 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7866 (mttp) REVERT: v 263 MET cc_start: 0.9025 (mtp) cc_final: 0.8789 (mtp) REVERT: w 29 ARG cc_start: 0.7539 (OUTLIER) cc_final: 0.7316 (ptp-110) REVERT: w 256 MET cc_start: 0.8886 (ttp) cc_final: 0.8500 (ttp) REVERT: w 268 LYS cc_start: 0.8475 (OUTLIER) cc_final: 0.8021 (mmtt) REVERT: x 20 ASN cc_start: 0.7654 (m-40) cc_final: 0.7318 (m-40) REVERT: x 268 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.7927 (mtpp) outliers start: 192 outliers final: 111 residues processed: 1203 average time/residue: 2.8146 time to fit residues: 4400.4522 Evaluate side-chains 1230 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1068 time to evaluate : 11.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain C residue 268 LYS Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 43 THR Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 258 LEU Chi-restraints excluded: chain E residue 268 LYS Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 258 LEU Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain I residue 268 LYS Chi-restraints excluded: chain J residue 13 VAL Chi-restraints excluded: chain J residue 29 ARG Chi-restraints excluded: chain J residue 43 THR Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 13 VAL Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 258 LEU Chi-restraints excluded: chain L residue 268 LYS Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain P residue 268 LYS Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 43 THR Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 258 LEU Chi-restraints excluded: chain R residue 268 LYS Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 289 LEU Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 258 LEU Chi-restraints excluded: chain U residue 268 LYS Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 171 LYS Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain Y residue 13 VAL Chi-restraints excluded: chain Y residue 29 ARG Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 289 LEU Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 2 residue 13 VAL Chi-restraints excluded: chain 2 residue 29 ARG Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 258 LEU Chi-restraints excluded: chain 3 residue 268 LYS Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 4 residue 268 LYS Chi-restraints excluded: chain 5 residue 13 VAL Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 258 LEU Chi-restraints excluded: chain 6 residue 268 LYS Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 171 LYS Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 13 VAL Chi-restraints excluded: chain 9 residue 29 ARG Chi-restraints excluded: chain 9 residue 43 THR Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 258 LEU Chi-restraints excluded: chain a residue 268 LYS Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain d residue 268 LYS Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain f residue 13 VAL Chi-restraints excluded: chain f residue 29 ARG Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 258 LEU Chi-restraints excluded: chain g residue 268 LYS Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 13 VAL Chi-restraints excluded: chain j residue 29 ARG Chi-restraints excluded: chain j residue 43 THR Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 258 LEU Chi-restraints excluded: chain k residue 268 LYS Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain n residue 268 LYS Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 258 LEU Chi-restraints excluded: chain o residue 268 LYS Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 171 LYS Chi-restraints excluded: chain p residue 289 LEU Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain r residue 268 LYS Chi-restraints excluded: chain s residue 13 VAL Chi-restraints excluded: chain s residue 29 ARG Chi-restraints excluded: chain s residue 43 THR Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 289 LEU Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain v residue 268 LYS Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 43 THR Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 258 LEU Chi-restraints excluded: chain x residue 268 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 1503 optimal weight: 4.9990 chunk 990 optimal weight: 5.9990 chunk 1595 optimal weight: 10.0000 chunk 973 optimal weight: 0.0770 chunk 756 optimal weight: 5.9990 chunk 1109 optimal weight: 0.2980 chunk 1673 optimal weight: 9.9990 chunk 1540 optimal weight: 8.9990 chunk 1332 optimal weight: 8.9990 chunk 138 optimal weight: 7.9990 chunk 1029 optimal weight: 7.9990 overall best weight: 3.4744 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN T 254 GLN m 254 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8535 moved from start: 0.1835 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 136260 Z= 0.329 Angle : 0.592 8.064 185700 Z= 0.299 Chirality : 0.047 0.148 21480 Planarity : 0.006 0.049 24000 Dihedral : 5.292 19.437 18720 Min Nonbonded Distance : 2.231 Molprobity Statistics. All-atom Clashscore : 5.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 1.22 % Allowed : 13.74 % Favored : 85.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.06), residues: 16560 helix: 0.68 (0.07), residues: 4260 sheet: 0.75 (0.07), residues: 3780 loop : -0.96 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP X 35 HIS 0.003 0.001 HIS V 110 PHE 0.014 0.001 PHE J 176 TYR 0.014 0.002 TYR Q 50 ARG 0.011 0.001 ARG a 29 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 33120 Ramachandran restraints generated. 16560 Oldfield, 0 Emsley, 16560 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1250 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1072 time to evaluate : 11.254 Fit side-chains REVERT: A 29 ARG cc_start: 0.7743 (ptm160) cc_final: 0.7510 (ttp-110) REVERT: C 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7973 (mttp) REVERT: C 263 MET cc_start: 0.9056 (mtp) cc_final: 0.8812 (mtp) REVERT: D 29 ARG cc_start: 0.7622 (OUTLIER) cc_final: 0.7411 (ptp-110) REVERT: D 256 MET cc_start: 0.8978 (ttp) cc_final: 0.8558 (ttp) REVERT: D 268 LYS cc_start: 0.8511 (OUTLIER) cc_final: 0.8069 (mmtt) REVERT: E 268 LYS cc_start: 0.8602 (OUTLIER) cc_final: 0.7933 (mtpp) REVERT: F 268 LYS cc_start: 0.8600 (OUTLIER) cc_final: 0.7957 (mtpp) REVERT: G 29 ARG cc_start: 0.7743 (ptm160) cc_final: 0.7507 (ttp-110) REVERT: I 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7964 (mttp) REVERT: I 263 MET cc_start: 0.9045 (mtp) cc_final: 0.8809 (mtp) REVERT: J 256 MET cc_start: 0.8979 (ttp) cc_final: 0.8551 (ttp) REVERT: J 268 LYS cc_start: 0.8518 (OUTLIER) cc_final: 0.8082 (mmtt) REVERT: K 29 ARG cc_start: 0.7631 (OUTLIER) cc_final: 0.7418 (ptp-110) REVERT: K 256 MET cc_start: 0.8976 (ttp) cc_final: 0.8557 (ttp) REVERT: K 268 LYS cc_start: 0.8515 (OUTLIER) cc_final: 0.8083 (mmtt) REVERT: L 268 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.7949 (mtpp) REVERT: M 29 ARG cc_start: 0.7741 (ptm160) cc_final: 0.7504 (ttp-110) REVERT: O 171 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.7966 (mttp) REVERT: O 263 MET cc_start: 0.9055 (mtp) cc_final: 0.8815 (mtp) REVERT: P 171 LYS cc_start: 0.8399 (OUTLIER) cc_final: 0.7975 (mttp) REVERT: P 263 MET cc_start: 0.9054 (mtp) cc_final: 0.8810 (mtp) REVERT: Q 29 ARG cc_start: 0.7569 (OUTLIER) cc_final: 0.7356 (ptp-110) REVERT: Q 256 MET cc_start: 0.8984 (ttp) cc_final: 0.8549 (ttp) REVERT: Q 268 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.8079 (mmtt) REVERT: R 268 LYS cc_start: 0.8595 (OUTLIER) cc_final: 0.7953 (mtpp) REVERT: S 29 ARG cc_start: 0.7744 (ptm160) cc_final: 0.7508 (ttp-110) REVERT: U 268 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.7924 (mtpp) REVERT: V 29 ARG cc_start: 0.7743 (ptm160) cc_final: 0.7507 (ttp-110) REVERT: X 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7963 (mttp) REVERT: X 263 MET cc_start: 0.9054 (mtp) cc_final: 0.8826 (mtp) REVERT: Y 256 MET cc_start: 0.8980 (ttp) cc_final: 0.8552 (ttp) REVERT: Y 268 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.8083 (mmtt) REVERT: 1 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7973 (mttp) REVERT: 1 263 MET cc_start: 0.9067 (mtp) cc_final: 0.8829 (mtp) REVERT: 2 256 MET cc_start: 0.8980 (ttp) cc_final: 0.8555 (ttp) REVERT: 2 268 LYS cc_start: 0.8510 (OUTLIER) cc_final: 0.8068 (mmtt) REVERT: 3 268 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.7931 (mtpp) REVERT: 4 171 LYS cc_start: 0.8402 (OUTLIER) cc_final: 0.7977 (mttp) REVERT: 4 263 MET cc_start: 0.9054 (mtp) cc_final: 0.8810 (mtp) REVERT: 5 256 MET cc_start: 0.8984 (ttp) cc_final: 0.8546 (ttp) REVERT: 5 268 LYS cc_start: 0.8513 (OUTLIER) cc_final: 0.8077 (mmtt) REVERT: 6 268 LYS cc_start: 0.8595 (OUTLIER) cc_final: 0.7953 (mtpp) REVERT: 7 29 ARG cc_start: 0.7743 (ptm160) cc_final: 0.7506 (ttp-110) REVERT: 9 29 ARG cc_start: 0.7629 (OUTLIER) cc_final: 0.7417 (ptp-110) REVERT: 9 256 MET cc_start: 0.8975 (ttp) cc_final: 0.8553 (ttp) REVERT: 9 268 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.8086 (mmtt) REVERT: a 268 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.7947 (mtpp) REVERT: b 29 ARG cc_start: 0.7740 (ptm160) cc_final: 0.7502 (ttp-110) REVERT: d 171 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7966 (mttp) REVERT: d 263 MET cc_start: 0.9056 (mtp) cc_final: 0.8815 (mtp) REVERT: e 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7972 (mttp) REVERT: e 263 MET cc_start: 0.9064 (mtp) cc_final: 0.8827 (mtp) REVERT: f 29 ARG cc_start: 0.7620 (OUTLIER) cc_final: 0.7409 (ptp-110) REVERT: f 256 MET cc_start: 0.8984 (ttp) cc_final: 0.8549 (ttp) REVERT: f 268 LYS cc_start: 0.8513 (OUTLIER) cc_final: 0.8075 (mmtt) REVERT: g 268 LYS cc_start: 0.8593 (OUTLIER) cc_final: 0.7920 (mtpp) REVERT: h 29 ARG cc_start: 0.7743 (ptm160) cc_final: 0.7507 (ttp-110) REVERT: j 256 MET cc_start: 0.8976 (ttp) cc_final: 0.8552 (ttp) REVERT: j 268 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.8085 (mmtt) REVERT: k 268 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.7948 (mtpp) REVERT: l 29 ARG cc_start: 0.7740 (ptm160) cc_final: 0.7503 (ttp-110) REVERT: n 171 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.7966 (mttp) REVERT: n 263 MET cc_start: 0.9053 (mtp) cc_final: 0.8814 (mtp) REVERT: o 268 LYS cc_start: 0.8599 (OUTLIER) cc_final: 0.7925 (mtpp) REVERT: p 29 ARG cc_start: 0.7744 (ptm160) cc_final: 0.7507 (ttp-110) REVERT: r 171 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.7964 (mttp) REVERT: r 263 MET cc_start: 0.9045 (mtp) cc_final: 0.8810 (mtp) REVERT: s 29 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.7412 (ptp-110) REVERT: s 256 MET cc_start: 0.8979 (ttp) cc_final: 0.8555 (ttp) REVERT: s 268 LYS cc_start: 0.8520 (OUTLIER) cc_final: 0.8083 (mmtt) REVERT: t 29 ARG cc_start: 0.7743 (ptm160) cc_final: 0.7510 (ttp-110) REVERT: v 54 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.7789 (mt0) REVERT: v 171 LYS cc_start: 0.8398 (OUTLIER) cc_final: 0.7972 (mttp) REVERT: v 263 MET cc_start: 0.9056 (mtp) cc_final: 0.8811 (mtp) REVERT: w 29 ARG cc_start: 0.7625 (OUTLIER) cc_final: 0.7389 (ptp-110) REVERT: w 256 MET cc_start: 0.8979 (ttp) cc_final: 0.8554 (ttp) REVERT: w 268 LYS cc_start: 0.8510 (OUTLIER) cc_final: 0.8068 (mmtt) REVERT: x 268 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.7959 (mtpp) outliers start: 178 outliers final: 100 residues processed: 1193 average time/residue: 3.0259 time to fit residues: 4691.0145 Evaluate side-chains 1198 residues out of total 14580 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 1054 time to evaluate : 9.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 THR Chi-restraints excluded: chain A residue 150 VAL Chi-restraints excluded: chain A residue 289 LEU Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain C residue 150 VAL Chi-restraints excluded: chain C residue 171 LYS Chi-restraints excluded: chain C residue 268 LYS Chi-restraints excluded: chain D residue 13 VAL Chi-restraints excluded: chain D residue 29 ARG Chi-restraints excluded: chain D residue 268 LYS Chi-restraints excluded: chain E residue 150 VAL Chi-restraints excluded: chain E residue 268 LYS Chi-restraints excluded: chain F residue 150 VAL Chi-restraints excluded: chain F residue 268 LYS Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 150 VAL Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain H residue 304 ARG Chi-restraints excluded: chain I residue 150 VAL Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain I residue 268 LYS Chi-restraints excluded: chain J residue 13 VAL Chi-restraints excluded: chain J residue 171 LYS Chi-restraints excluded: chain J residue 268 LYS Chi-restraints excluded: chain K residue 13 VAL Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 268 LYS Chi-restraints excluded: chain L residue 150 VAL Chi-restraints excluded: chain L residue 268 LYS Chi-restraints excluded: chain M residue 43 THR Chi-restraints excluded: chain M residue 150 VAL Chi-restraints excluded: chain M residue 289 LEU Chi-restraints excluded: chain N residue 304 ARG Chi-restraints excluded: chain O residue 150 VAL Chi-restraints excluded: chain O residue 171 LYS Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain P residue 150 VAL Chi-restraints excluded: chain P residue 171 LYS Chi-restraints excluded: chain P residue 268 LYS Chi-restraints excluded: chain Q residue 13 VAL Chi-restraints excluded: chain Q residue 29 ARG Chi-restraints excluded: chain Q residue 171 LYS Chi-restraints excluded: chain Q residue 268 LYS Chi-restraints excluded: chain R residue 150 VAL Chi-restraints excluded: chain R residue 268 LYS Chi-restraints excluded: chain S residue 43 THR Chi-restraints excluded: chain S residue 150 VAL Chi-restraints excluded: chain S residue 289 LEU Chi-restraints excluded: chain T residue 304 ARG Chi-restraints excluded: chain U residue 150 VAL Chi-restraints excluded: chain U residue 268 LYS Chi-restraints excluded: chain V residue 43 THR Chi-restraints excluded: chain V residue 150 VAL Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain W residue 304 ARG Chi-restraints excluded: chain X residue 150 VAL Chi-restraints excluded: chain X residue 171 LYS Chi-restraints excluded: chain Y residue 13 VAL Chi-restraints excluded: chain Y residue 268 LYS Chi-restraints excluded: chain Z residue 150 VAL Chi-restraints excluded: chain Z residue 289 LEU Chi-restraints excluded: chain 0 residue 304 ARG Chi-restraints excluded: chain 1 residue 150 VAL Chi-restraints excluded: chain 1 residue 171 LYS Chi-restraints excluded: chain 2 residue 13 VAL Chi-restraints excluded: chain 2 residue 268 LYS Chi-restraints excluded: chain 3 residue 150 VAL Chi-restraints excluded: chain 3 residue 268 LYS Chi-restraints excluded: chain 4 residue 150 VAL Chi-restraints excluded: chain 4 residue 171 LYS Chi-restraints excluded: chain 4 residue 268 LYS Chi-restraints excluded: chain 5 residue 13 VAL Chi-restraints excluded: chain 5 residue 171 LYS Chi-restraints excluded: chain 5 residue 268 LYS Chi-restraints excluded: chain 6 residue 150 VAL Chi-restraints excluded: chain 6 residue 268 LYS Chi-restraints excluded: chain 7 residue 43 THR Chi-restraints excluded: chain 7 residue 150 VAL Chi-restraints excluded: chain 7 residue 289 LEU Chi-restraints excluded: chain 8 residue 304 ARG Chi-restraints excluded: chain 9 residue 13 VAL Chi-restraints excluded: chain 9 residue 29 ARG Chi-restraints excluded: chain 9 residue 171 LYS Chi-restraints excluded: chain 9 residue 268 LYS Chi-restraints excluded: chain a residue 150 VAL Chi-restraints excluded: chain a residue 268 LYS Chi-restraints excluded: chain b residue 43 THR Chi-restraints excluded: chain b residue 150 VAL Chi-restraints excluded: chain b residue 289 LEU Chi-restraints excluded: chain c residue 304 ARG Chi-restraints excluded: chain d residue 150 VAL Chi-restraints excluded: chain d residue 171 LYS Chi-restraints excluded: chain d residue 268 LYS Chi-restraints excluded: chain e residue 150 VAL Chi-restraints excluded: chain e residue 171 LYS Chi-restraints excluded: chain f residue 13 VAL Chi-restraints excluded: chain f residue 29 ARG Chi-restraints excluded: chain f residue 171 LYS Chi-restraints excluded: chain f residue 268 LYS Chi-restraints excluded: chain g residue 150 VAL Chi-restraints excluded: chain g residue 268 LYS Chi-restraints excluded: chain h residue 43 THR Chi-restraints excluded: chain h residue 150 VAL Chi-restraints excluded: chain h residue 289 LEU Chi-restraints excluded: chain i residue 304 ARG Chi-restraints excluded: chain j residue 13 VAL Chi-restraints excluded: chain j residue 171 LYS Chi-restraints excluded: chain j residue 268 LYS Chi-restraints excluded: chain k residue 150 VAL Chi-restraints excluded: chain k residue 268 LYS Chi-restraints excluded: chain l residue 43 THR Chi-restraints excluded: chain l residue 150 VAL Chi-restraints excluded: chain l residue 289 LEU Chi-restraints excluded: chain m residue 304 ARG Chi-restraints excluded: chain n residue 150 VAL Chi-restraints excluded: chain n residue 171 LYS Chi-restraints excluded: chain n residue 268 LYS Chi-restraints excluded: chain o residue 150 VAL Chi-restraints excluded: chain o residue 268 LYS Chi-restraints excluded: chain p residue 43 THR Chi-restraints excluded: chain p residue 150 VAL Chi-restraints excluded: chain p residue 289 LEU Chi-restraints excluded: chain q residue 304 ARG Chi-restraints excluded: chain r residue 150 VAL Chi-restraints excluded: chain r residue 171 LYS Chi-restraints excluded: chain r residue 268 LYS Chi-restraints excluded: chain s residue 13 VAL Chi-restraints excluded: chain s residue 29 ARG Chi-restraints excluded: chain s residue 171 LYS Chi-restraints excluded: chain s residue 268 LYS Chi-restraints excluded: chain t residue 43 THR Chi-restraints excluded: chain t residue 150 VAL Chi-restraints excluded: chain t residue 289 LEU Chi-restraints excluded: chain u residue 304 ARG Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 150 VAL Chi-restraints excluded: chain v residue 171 LYS Chi-restraints excluded: chain v residue 268 LYS Chi-restraints excluded: chain w residue 13 VAL Chi-restraints excluded: chain w residue 29 ARG Chi-restraints excluded: chain w residue 171 LYS Chi-restraints excluded: chain w residue 268 LYS Chi-restraints excluded: chain x residue 150 VAL Chi-restraints excluded: chain x residue 268 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1680 random chunks: chunk 817 optimal weight: 0.8980 chunk 1058 optimal weight: 4.9990 chunk 1419 optimal weight: 0.0770 chunk 408 optimal weight: 7.9990 chunk 1228 optimal weight: 4.9990 chunk 196 optimal weight: 1.9990 chunk 370 optimal weight: 0.9980 chunk 1334 optimal weight: 0.9990 chunk 558 optimal weight: 1.9990 chunk 1370 optimal weight: 4.9990 chunk 169 optimal weight: 2.9990 overall best weight: 0.9942 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 254 GLN H 254 GLN N 254 GLN O 254 GLN T 254 GLN W 254 GLN 0 254 GLN 4 254 GLN 8 254 GLN c 254 GLN d 254 GLN i 254 GLN m 254 GLN q 254 GLN r 254 GLN u 254 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3291 r_free = 0.3291 target = 0.113368 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3050 r_free = 0.3050 target = 0.097628 restraints weight = 168757.165| |-----------------------------------------------------------------------------| r_work (start): 0.3039 rms_B_bonded: 1.39 r_work: 0.2931 rms_B_bonded: 1.88 restraints_weight: 0.5000 r_work: 0.2796 rms_B_bonded: 3.11 restraints_weight: 0.2500 r_work (final): 0.2796 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.2053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 136260 Z= 0.151 Angle : 0.471 4.762 185700 Z= 0.245 Chirality : 0.043 0.134 21480 Planarity : 0.005 0.052 24000 Dihedral : 4.781 18.241 18720 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 5.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.79 % Favored : 96.21 % Rotamer: Outliers : 0.84 % Allowed : 14.09 % Favored : 85.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.06), residues: 16560 helix: 1.03 (0.07), residues: 4260 sheet: 0.88 (0.07), residues: 3780 loop : -0.81 (0.06), residues: 8520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP v 35 HIS 0.002 0.000 HIS o 110 PHE 0.013 0.001 PHE Q 176 TYR 0.009 0.001 TYR Y 50 ARG 0.012 0.000 ARG o 29 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 57913.90 seconds wall clock time: 995 minutes 34.58 seconds (59734.58 seconds total)