Starting phenix.real_space_refine on Fri Feb 16 08:19:29 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s44_10097/02_2024/6s44_10097.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s44_10097/02_2024/6s44_10097.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.19 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s44_10097/02_2024/6s44_10097.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s44_10097/02_2024/6s44_10097.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s44_10097/02_2024/6s44_10097.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6s44_10097/02_2024/6s44_10097.pdb" } resolution = 3.19 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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 540 5.16 5 C 42600 2.51 5 N 11640 2.21 5 O 12420 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 32": "NH1" <-> "NH2" Residue "A GLU 77": "OE1" <-> "OE2" Residue "A ARG 167": "NH1" <-> "NH2" Residue "A GLU 171": "OE1" <-> "OE2" Residue "B ARG 32": "NH1" <-> "NH2" Residue "B GLU 77": "OE1" <-> "OE2" Residue "B ARG 167": "NH1" <-> "NH2" Residue "B GLU 171": "OE1" <-> "OE2" Residue "C ARG 32": "NH1" <-> "NH2" Residue "C GLU 77": "OE1" <-> "OE2" Residue "C ARG 167": "NH1" <-> "NH2" Residue "C GLU 171": "OE1" <-> "OE2" Residue "D ARG 32": "NH1" <-> "NH2" Residue "D GLU 77": "OE1" <-> "OE2" Residue "D ARG 167": "NH1" <-> "NH2" Residue "D GLU 171": "OE1" <-> "OE2" Residue "E ARG 32": "NH1" <-> "NH2" Residue "E GLU 77": "OE1" <-> "OE2" Residue "E ARG 167": "NH1" <-> "NH2" Residue "E GLU 171": "OE1" <-> "OE2" Residue "F ARG 32": "NH1" <-> "NH2" Residue "F GLU 77": "OE1" <-> "OE2" Residue "F ARG 167": "NH1" <-> "NH2" Residue "F GLU 171": "OE1" <-> "OE2" Residue "G ARG 32": "NH1" <-> "NH2" Residue "G GLU 77": "OE1" <-> "OE2" Residue "G ARG 167": "NH1" <-> "NH2" Residue "G GLU 171": "OE1" <-> "OE2" Residue "H ARG 32": "NH1" <-> "NH2" Residue "H GLU 77": "OE1" <-> "OE2" Residue "H ARG 167": "NH1" <-> "NH2" Residue "H GLU 171": "OE1" <-> "OE2" Residue "I ARG 32": "NH1" <-> "NH2" Residue "I GLU 77": "OE1" <-> "OE2" Residue "I ARG 167": "NH1" <-> "NH2" Residue "I GLU 171": "OE1" <-> "OE2" Residue "J ARG 32": "NH1" <-> "NH2" Residue "J GLU 77": "OE1" <-> "OE2" Residue "J ARG 167": "NH1" <-> "NH2" Residue "J GLU 171": "OE1" <-> "OE2" Residue "K ARG 32": "NH1" <-> "NH2" Residue "K GLU 77": "OE1" <-> "OE2" Residue "K ARG 167": "NH1" <-> "NH2" Residue "K GLU 171": "OE1" <-> "OE2" Residue "L ARG 32": "NH1" <-> "NH2" Residue "L GLU 77": "OE1" <-> "OE2" Residue "L ARG 167": "NH1" <-> "NH2" Residue "L GLU 171": "OE1" <-> "OE2" Residue "M ARG 32": "NH1" <-> "NH2" Residue "M GLU 77": "OE1" <-> "OE2" Residue "M ARG 167": "NH1" <-> "NH2" Residue "M GLU 171": "OE1" <-> "OE2" Residue "N ARG 32": "NH1" <-> "NH2" Residue "N GLU 77": "OE1" <-> "OE2" Residue "N ARG 167": "NH1" <-> "NH2" Residue "N GLU 171": "OE1" <-> "OE2" Residue "O ARG 32": "NH1" <-> "NH2" Residue "O GLU 77": "OE1" <-> "OE2" Residue "O ARG 167": "NH1" <-> "NH2" Residue "O GLU 171": "OE1" <-> "OE2" Residue "P ARG 32": "NH1" <-> "NH2" Residue "P GLU 77": "OE1" <-> "OE2" Residue "P ARG 167": "NH1" <-> "NH2" Residue "P GLU 171": "OE1" <-> "OE2" Residue "Q ARG 32": "NH1" <-> "NH2" Residue "Q GLU 77": "OE1" <-> "OE2" Residue "Q ARG 167": "NH1" <-> "NH2" Residue "Q GLU 171": "OE1" <-> "OE2" Residue "R ARG 32": "NH1" <-> "NH2" Residue "R GLU 77": "OE1" <-> "OE2" Residue "R ARG 167": "NH1" <-> "NH2" Residue "R GLU 171": "OE1" <-> "OE2" Residue "S ARG 32": "NH1" <-> "NH2" Residue "S GLU 77": "OE1" <-> "OE2" Residue "S ARG 167": "NH1" <-> "NH2" Residue "S GLU 171": "OE1" <-> "OE2" Residue "T ARG 32": "NH1" <-> "NH2" Residue "T GLU 77": "OE1" <-> "OE2" Residue "T ARG 167": "NH1" <-> "NH2" Residue "T GLU 171": "OE1" <-> "OE2" Residue "U ARG 32": "NH1" <-> "NH2" Residue "U GLU 77": "OE1" <-> "OE2" Residue "U ARG 167": "NH1" <-> "NH2" Residue "U GLU 171": "OE1" <-> "OE2" Residue "V ARG 32": "NH1" <-> "NH2" Residue "V GLU 77": "OE1" <-> "OE2" Residue "V ARG 167": "NH1" <-> "NH2" Residue "V GLU 171": "OE1" <-> "OE2" Residue "W ARG 32": "NH1" <-> "NH2" Residue "W GLU 77": "OE1" <-> "OE2" Residue "W ARG 167": "NH1" <-> "NH2" Residue "W GLU 171": "OE1" <-> "OE2" Residue "X ARG 32": "NH1" <-> "NH2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "X ARG 167": "NH1" <-> "NH2" Residue "X GLU 171": "OE1" <-> "OE2" Residue "Y ARG 32": "NH1" <-> "NH2" Residue "Y GLU 77": "OE1" <-> "OE2" Residue "Y ARG 167": "NH1" <-> "NH2" Residue "Y GLU 171": "OE1" <-> "OE2" Residue "Z ARG 32": "NH1" <-> "NH2" Residue "Z GLU 77": "OE1" <-> "OE2" Residue "Z ARG 167": "NH1" <-> "NH2" Residue "Z GLU 171": "OE1" <-> "OE2" Residue "0 ARG 32": "NH1" <-> "NH2" Residue "0 GLU 77": "OE1" <-> "OE2" Residue "0 ARG 167": "NH1" <-> "NH2" Residue "0 GLU 171": "OE1" <-> "OE2" Residue "1 ARG 32": "NH1" <-> "NH2" Residue "1 GLU 77": "OE1" <-> "OE2" Residue "1 ARG 167": "NH1" <-> "NH2" Residue "1 GLU 171": "OE1" <-> "OE2" Residue "2 ARG 32": "NH1" <-> "NH2" Residue "2 GLU 77": "OE1" <-> "OE2" Residue "2 ARG 167": "NH1" <-> "NH2" Residue "2 GLU 171": "OE1" <-> "OE2" Residue "3 ARG 32": "NH1" <-> "NH2" Residue "3 GLU 77": "OE1" <-> "OE2" Residue "3 ARG 167": "NH1" <-> "NH2" Residue "3 GLU 171": "OE1" <-> "OE2" Residue "4 ARG 32": "NH1" <-> "NH2" Residue "4 GLU 77": "OE1" <-> "OE2" Residue "4 ARG 167": "NH1" <-> "NH2" Residue "4 GLU 171": "OE1" <-> "OE2" Residue "5 ARG 32": "NH1" <-> "NH2" Residue "5 GLU 77": "OE1" <-> "OE2" Residue "5 ARG 167": "NH1" <-> "NH2" Residue "5 GLU 171": "OE1" <-> "OE2" Residue "6 ARG 32": "NH1" <-> "NH2" Residue "6 GLU 77": "OE1" <-> "OE2" Residue "6 ARG 167": "NH1" <-> "NH2" Residue "6 GLU 171": "OE1" <-> "OE2" Residue "7 ARG 32": "NH1" <-> "NH2" Residue "7 GLU 77": "OE1" <-> "OE2" Residue "7 ARG 167": "NH1" <-> "NH2" Residue "7 GLU 171": "OE1" <-> "OE2" Residue "8 ARG 32": "NH1" <-> "NH2" Residue "8 GLU 77": "OE1" <-> "OE2" Residue "8 ARG 167": "NH1" <-> "NH2" Residue "8 GLU 171": "OE1" <-> "OE2" Residue "9 ARG 32": "NH1" <-> "NH2" Residue "9 GLU 77": "OE1" <-> "OE2" Residue "9 ARG 167": "NH1" <-> "NH2" Residue "9 GLU 171": "OE1" <-> "OE2" Residue "a ARG 32": "NH1" <-> "NH2" Residue "a GLU 77": "OE1" <-> "OE2" Residue "a ARG 167": "NH1" <-> "NH2" Residue "a GLU 171": "OE1" <-> "OE2" Residue "b ARG 32": "NH1" <-> "NH2" Residue "b GLU 77": "OE1" <-> "OE2" Residue "b ARG 167": "NH1" <-> "NH2" Residue "b GLU 171": "OE1" <-> "OE2" Residue "c ARG 32": "NH1" <-> "NH2" Residue "c GLU 77": "OE1" <-> "OE2" Residue "c ARG 167": "NH1" <-> "NH2" Residue "c GLU 171": "OE1" <-> "OE2" Residue "d ARG 32": "NH1" <-> "NH2" Residue "d GLU 77": "OE1" <-> "OE2" Residue "d ARG 167": "NH1" <-> "NH2" Residue "d GLU 171": "OE1" <-> "OE2" Residue "e ARG 32": "NH1" <-> "NH2" Residue "e GLU 77": "OE1" <-> "OE2" Residue "e ARG 167": "NH1" <-> "NH2" Residue "e GLU 171": "OE1" <-> "OE2" Residue "f ARG 32": "NH1" <-> "NH2" Residue "f GLU 77": "OE1" <-> "OE2" Residue "f ARG 167": "NH1" <-> "NH2" Residue "f GLU 171": "OE1" <-> "OE2" Residue "g ARG 32": "NH1" <-> "NH2" Residue "g GLU 77": "OE1" <-> "OE2" Residue "g ARG 167": "NH1" <-> "NH2" Residue "g GLU 171": "OE1" <-> "OE2" Residue "h ARG 32": "NH1" <-> "NH2" Residue "h GLU 77": "OE1" <-> "OE2" Residue "h ARG 167": "NH1" <-> "NH2" Residue "h GLU 171": "OE1" <-> "OE2" Residue "i ARG 32": "NH1" <-> "NH2" Residue "i GLU 77": "OE1" <-> "OE2" Residue "i ARG 167": "NH1" <-> "NH2" Residue "i GLU 171": "OE1" <-> "OE2" Residue "j ARG 32": "NH1" <-> "NH2" Residue "j GLU 77": "OE1" <-> "OE2" Residue "j ARG 167": "NH1" <-> "NH2" Residue "j GLU 171": "OE1" <-> "OE2" Residue "k ARG 32": "NH1" <-> "NH2" Residue "k GLU 77": "OE1" <-> "OE2" Residue "k ARG 167": "NH1" <-> "NH2" Residue "k GLU 171": "OE1" <-> "OE2" Residue "l ARG 32": "NH1" <-> "NH2" Residue "l GLU 77": "OE1" <-> "OE2" Residue "l ARG 167": "NH1" <-> "NH2" Residue "l GLU 171": "OE1" <-> "OE2" Residue "m ARG 32": "NH1" <-> "NH2" Residue "m GLU 77": "OE1" <-> "OE2" Residue "m ARG 167": "NH1" <-> "NH2" Residue "m GLU 171": "OE1" <-> "OE2" Residue "n ARG 32": "NH1" <-> "NH2" Residue "n GLU 77": "OE1" <-> "OE2" Residue "n ARG 167": "NH1" <-> "NH2" Residue "n GLU 171": "OE1" <-> "OE2" Residue "o ARG 32": "NH1" <-> "NH2" Residue "o GLU 77": "OE1" <-> "OE2" Residue "o ARG 167": "NH1" <-> "NH2" Residue "o GLU 171": "OE1" <-> "OE2" Residue "p ARG 32": "NH1" <-> "NH2" Residue "p GLU 77": "OE1" <-> "OE2" Residue "p ARG 167": "NH1" <-> "NH2" Residue "p GLU 171": "OE1" <-> "OE2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q GLU 77": "OE1" <-> "OE2" Residue "q ARG 167": "NH1" <-> "NH2" Residue "q GLU 171": "OE1" <-> "OE2" Residue "r ARG 32": "NH1" <-> "NH2" Residue "r GLU 77": "OE1" <-> "OE2" Residue "r ARG 167": "NH1" <-> "NH2" Residue "r GLU 171": "OE1" <-> "OE2" Residue "s ARG 32": "NH1" <-> "NH2" Residue "s GLU 77": "OE1" <-> "OE2" Residue "s ARG 167": "NH1" <-> "NH2" Residue "s GLU 171": "OE1" <-> "OE2" Residue "t ARG 32": "NH1" <-> "NH2" Residue "t GLU 77": "OE1" <-> "OE2" Residue "t ARG 167": "NH1" <-> "NH2" Residue "t GLU 171": "OE1" <-> "OE2" Residue "u ARG 32": "NH1" <-> "NH2" Residue "u GLU 77": "OE1" <-> "OE2" Residue "u ARG 167": "NH1" <-> "NH2" Residue "u GLU 171": "OE1" <-> "OE2" Residue "v ARG 32": "NH1" <-> "NH2" Residue "v GLU 77": "OE1" <-> "OE2" Residue "v ARG 167": "NH1" <-> "NH2" Residue "v GLU 171": "OE1" <-> "OE2" Residue "w ARG 32": "NH1" <-> "NH2" Residue "w GLU 77": "OE1" <-> "OE2" Residue "w ARG 167": "NH1" <-> "NH2" Residue "w GLU 171": "OE1" <-> "OE2" Residue "x ARG 32": "NH1" <-> "NH2" Residue "x GLU 77": "OE1" <-> "OE2" Residue "x ARG 167": "NH1" <-> "NH2" Residue "x GLU 171": "OE1" <-> "OE2" Time to flip residues: 0.18s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 67200 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "B" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "C" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "D" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "E" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "F" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "G" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "H" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "I" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "J" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "K" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "L" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "M" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "N" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "O" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "P" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "Q" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "R" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "S" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "T" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "U" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "V" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "W" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "X" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "Y" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "Z" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "0" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "1" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "2" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "3" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "4" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "5" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "6" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "7" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "8" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "9" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "a" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "b" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "c" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "d" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "e" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "f" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "g" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "h" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "i" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "j" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "k" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "l" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "m" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "n" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "o" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "p" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "q" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "r" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "s" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "t" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "u" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "v" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "w" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Chain: "x" Number of atoms: 1120 Number of conformers: 1 Conformer: "" Number of residues, atoms: 146, 1120 Classifications: {'peptide': 146} Link IDs: {'PTRANS': 5, 'TRANS': 140} Time building chain proxies: 26.70, per 1000 atoms: 0.40 Number of scatterers: 67200 At special positions: 0 Unit cell: (187.55, 187.55, 187.55, 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 540 16.00 O 12420 8.00 N 11640 7.00 C 42600 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: 21.09 Conformation dependent library (CDL) restraints added in 9.2 seconds 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16440 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 120 sheets defined 3.4% alpha, 52.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.91 Creating SS restraints... Processing helix chain 'A' and resid 105 through 109 Processing helix chain 'B' and resid 105 through 109 Processing helix chain 'C' and resid 105 through 109 Processing helix chain 'D' and resid 105 through 109 Processing helix chain 'E' and resid 105 through 109 Processing helix chain 'F' and resid 105 through 109 Processing helix chain 'G' and resid 105 through 109 Processing helix chain 'H' and resid 105 through 109 Processing helix chain 'I' and resid 105 through 109 Processing helix chain 'J' and resid 105 through 109 Processing helix chain 'K' and resid 105 through 109 Processing helix chain 'L' and resid 105 through 109 Processing helix chain 'M' and resid 105 through 109 Processing helix chain 'N' and resid 105 through 109 Processing helix chain 'O' and resid 105 through 109 Processing helix chain 'P' and resid 105 through 109 Processing helix chain 'Q' and resid 105 through 109 Processing helix chain 'R' and resid 105 through 109 Processing helix chain 'S' and resid 105 through 109 Processing helix chain 'T' and resid 105 through 109 Processing helix chain 'U' and resid 105 through 109 Processing helix chain 'V' and resid 105 through 109 Processing helix chain 'W' and resid 105 through 109 Processing helix chain 'X' and resid 105 through 109 Processing helix chain 'Y' and resid 105 through 109 Processing helix chain 'Z' and resid 105 through 109 Processing helix chain '0' and resid 105 through 109 Processing helix chain '1' and resid 105 through 109 Processing helix chain '2' and resid 105 through 109 Processing helix chain '3' and resid 105 through 109 Processing helix chain '4' and resid 105 through 109 Processing helix chain '5' and resid 105 through 109 Processing helix chain '6' and resid 105 through 109 Processing helix chain '7' and resid 105 through 109 Processing helix chain '8' and resid 105 through 109 Processing helix chain '9' and resid 105 through 109 Processing helix chain 'a' and resid 105 through 109 Processing helix chain 'b' and resid 105 through 109 Processing helix chain 'c' and resid 105 through 109 Processing helix chain 'd' and resid 105 through 109 Processing helix chain 'e' and resid 105 through 109 Processing helix chain 'f' and resid 105 through 109 Processing helix chain 'g' and resid 105 through 109 Processing helix chain 'h' and resid 105 through 109 Processing helix chain 'i' and resid 105 through 109 Processing helix chain 'j' and resid 105 through 109 Processing helix chain 'k' and resid 105 through 109 Processing helix chain 'l' and resid 105 through 109 Processing helix chain 'm' and resid 105 through 109 Processing helix chain 'n' and resid 105 through 109 Processing helix chain 'o' and resid 105 through 109 Processing helix chain 'p' and resid 105 through 109 Processing helix chain 'q' and resid 105 through 109 Processing helix chain 'r' and resid 105 through 109 Processing helix chain 's' and resid 105 through 109 Processing helix chain 't' and resid 105 through 109 Processing helix chain 'u' and resid 105 through 109 Processing helix chain 'v' and resid 105 through 109 Processing helix chain 'w' and resid 105 through 109 Processing helix chain 'x' and resid 105 through 109 Processing sheet with id= 1, first strand: chain 'A' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG A 72 " --> pdb=" O LYS A 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL A 163 " --> pdb=" O THR A 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR A 70 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU A 165 " --> pdb=" O SER A 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS A 64 " --> pdb=" O TYR A 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS A 64 " --> pdb=" O ALA A 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA A 142 " --> pdb=" O LYS A 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET A 66 " --> pdb=" O LEU A 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU A 140 " --> pdb=" O MET A 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER A 68 " --> pdb=" O ILE A 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE A 138 " --> pdb=" O SER A 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR A 70 " --> pdb=" O LYS A 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS A 136 " --> pdb=" O THR A 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG A 72 " --> pdb=" O PHE A 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE A 134 " --> pdb=" O ARG A 72 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU A 150 " --> pdb=" O ILE A 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL A 79 " --> pdb=" O LYS A 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS A 119 " --> pdb=" O VAL A 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR A 81 " --> pdb=" O LYS A 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS A 117 " --> pdb=" O TYR A 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE A 83 " --> pdb=" O ILE A 115 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'B' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG B 72 " --> pdb=" O LYS B 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL B 163 " --> pdb=" O THR B 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR B 70 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU B 165 " --> pdb=" O SER B 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS B 64 " --> pdb=" O TYR B 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS B 64 " --> pdb=" O ALA B 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA B 142 " --> pdb=" O LYS B 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET B 66 " --> pdb=" O LEU B 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU B 140 " --> pdb=" O MET B 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER B 68 " --> pdb=" O ILE B 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE B 138 " --> pdb=" O SER B 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR B 70 " --> pdb=" O LYS B 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS B 136 " --> pdb=" O THR B 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG B 72 " --> pdb=" O PHE B 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE B 134 " --> pdb=" O ARG B 72 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'B' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU B 150 " --> pdb=" O ILE B 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL B 79 " --> pdb=" O LYS B 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS B 119 " --> pdb=" O VAL B 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR B 81 " --> pdb=" O LYS B 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS B 117 " --> pdb=" O TYR B 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE B 83 " --> pdb=" O ILE B 115 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'C' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG C 72 " --> pdb=" O LYS C 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL C 163 " --> pdb=" O THR C 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR C 70 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU C 165 " --> pdb=" O SER C 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS C 64 " --> pdb=" O TYR C 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS C 64 " --> pdb=" O ALA C 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA C 142 " --> pdb=" O LYS C 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET C 66 " --> pdb=" O LEU C 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU C 140 " --> pdb=" O MET C 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER C 68 " --> pdb=" O ILE C 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE C 138 " --> pdb=" O SER C 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR C 70 " --> pdb=" O LYS C 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS C 136 " --> pdb=" O THR C 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG C 72 " --> pdb=" O PHE C 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE C 134 " --> pdb=" O ARG C 72 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'C' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU C 150 " --> pdb=" O ILE C 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL C 79 " --> pdb=" O LYS C 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS C 119 " --> pdb=" O VAL C 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR C 81 " --> pdb=" O LYS C 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS C 117 " --> pdb=" O TYR C 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE C 83 " --> pdb=" O ILE C 115 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'D' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG D 72 " --> pdb=" O LYS D 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL D 163 " --> pdb=" O THR D 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR D 70 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU D 165 " --> pdb=" O SER D 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS D 64 " --> pdb=" O TYR D 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS D 64 " --> pdb=" O ALA D 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA D 142 " --> pdb=" O LYS D 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET D 66 " --> pdb=" O LEU D 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU D 140 " --> pdb=" O MET D 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER D 68 " --> pdb=" O ILE D 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE D 138 " --> pdb=" O SER D 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR D 70 " --> pdb=" O LYS D 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS D 136 " --> pdb=" O THR D 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG D 72 " --> pdb=" O PHE D 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE D 134 " --> pdb=" O ARG D 72 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'D' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU D 150 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL D 79 " --> pdb=" O LYS D 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS D 119 " --> pdb=" O VAL D 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR D 81 " --> pdb=" O LYS D 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS D 117 " --> pdb=" O TYR D 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE D 83 " --> pdb=" O ILE D 115 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'E' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG E 72 " --> pdb=" O LYS E 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL E 163 " --> pdb=" O THR E 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR E 70 " --> pdb=" O VAL E 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU E 165 " --> pdb=" O SER E 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS E 64 " --> pdb=" O TYR E 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS E 64 " --> pdb=" O ALA E 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA E 142 " --> pdb=" O LYS E 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET E 66 " --> pdb=" O LEU E 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU E 140 " --> pdb=" O MET E 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER E 68 " --> pdb=" O ILE E 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE E 138 " --> pdb=" O SER E 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR E 70 " --> pdb=" O LYS E 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS E 136 " --> pdb=" O THR E 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG E 72 " --> pdb=" O PHE E 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE E 134 " --> pdb=" O ARG E 72 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'E' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU E 150 " --> pdb=" O ILE E 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL E 79 " --> pdb=" O LYS E 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS E 119 " --> pdb=" O VAL E 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR E 81 " --> pdb=" O LYS E 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS E 117 " --> pdb=" O TYR E 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE E 83 " --> pdb=" O ILE E 115 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'F' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG F 72 " --> pdb=" O LYS F 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL F 163 " --> pdb=" O THR F 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR F 70 " --> pdb=" O VAL F 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU F 165 " --> pdb=" O SER F 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS F 64 " --> pdb=" O TYR F 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS F 64 " --> pdb=" O ALA F 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA F 142 " --> pdb=" O LYS F 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET F 66 " --> pdb=" O LEU F 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU F 140 " --> pdb=" O MET F 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER F 68 " --> pdb=" O ILE F 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE F 138 " --> pdb=" O SER F 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR F 70 " --> pdb=" O LYS F 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS F 136 " --> pdb=" O THR F 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG F 72 " --> pdb=" O PHE F 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE F 134 " --> pdb=" O ARG F 72 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'F' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU F 150 " --> pdb=" O ILE F 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL F 79 " --> pdb=" O LYS F 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS F 119 " --> pdb=" O VAL F 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR F 81 " --> pdb=" O LYS F 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS F 117 " --> pdb=" O TYR F 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE F 83 " --> pdb=" O ILE F 115 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'G' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG G 72 " --> pdb=" O LYS G 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL G 163 " --> pdb=" O THR G 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR G 70 " --> pdb=" O VAL G 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU G 165 " --> pdb=" O SER G 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS G 64 " --> pdb=" O TYR G 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS G 64 " --> pdb=" O ALA G 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA G 142 " --> pdb=" O LYS G 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET G 66 " --> pdb=" O LEU G 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU G 140 " --> pdb=" O MET G 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER G 68 " --> pdb=" O ILE G 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE G 138 " --> pdb=" O SER G 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR G 70 " --> pdb=" O LYS G 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS G 136 " --> pdb=" O THR G 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG G 72 " --> pdb=" O PHE G 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE G 134 " --> pdb=" O ARG G 72 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'G' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU G 150 " --> pdb=" O ILE G 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL G 79 " --> pdb=" O LYS G 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS G 119 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR G 81 " --> pdb=" O LYS G 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS G 117 " --> pdb=" O TYR G 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE G 83 " --> pdb=" O ILE G 115 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'H' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG H 72 " --> pdb=" O LYS H 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL H 163 " --> pdb=" O THR H 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR H 70 " --> pdb=" O VAL H 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU H 165 " --> pdb=" O SER H 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS H 64 " --> pdb=" O TYR H 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS H 64 " --> pdb=" O ALA H 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA H 142 " --> pdb=" O LYS H 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET H 66 " --> pdb=" O LEU H 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU H 140 " --> pdb=" O MET H 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER H 68 " --> pdb=" O ILE H 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE H 138 " --> pdb=" O SER H 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR H 70 " --> pdb=" O LYS H 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS H 136 " --> pdb=" O THR H 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG H 72 " --> pdb=" O PHE H 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE H 134 " --> pdb=" O ARG H 72 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'H' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU H 150 " --> pdb=" O ILE H 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL H 79 " --> pdb=" O LYS H 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS H 119 " --> pdb=" O VAL H 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR H 81 " --> pdb=" O LYS H 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS H 117 " --> pdb=" O TYR H 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE H 83 " --> pdb=" O ILE H 115 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'I' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG I 72 " --> pdb=" O LYS I 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL I 163 " --> pdb=" O THR I 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR I 70 " --> pdb=" O VAL I 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU I 165 " --> pdb=" O SER I 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS I 64 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS I 64 " --> pdb=" O ALA I 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA I 142 " --> pdb=" O LYS I 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET I 66 " --> pdb=" O LEU I 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU I 140 " --> pdb=" O MET I 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER I 68 " --> pdb=" O ILE I 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE I 138 " --> pdb=" O SER I 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR I 70 " --> pdb=" O LYS I 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS I 136 " --> pdb=" O THR I 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG I 72 " --> pdb=" O PHE I 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE I 134 " --> pdb=" O ARG I 72 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'I' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU I 150 " --> pdb=" O ILE I 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL I 79 " --> pdb=" O LYS I 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS I 119 " --> pdb=" O VAL I 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR I 81 " --> pdb=" O LYS I 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS I 117 " --> pdb=" O TYR I 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE I 83 " --> pdb=" O ILE I 115 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'J' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG J 72 " --> pdb=" O LYS J 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL J 163 " --> pdb=" O THR J 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR J 70 " --> pdb=" O VAL J 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU J 165 " --> pdb=" O SER J 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS J 64 " --> pdb=" O TYR J 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS J 64 " --> pdb=" O ALA J 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA J 142 " --> pdb=" O LYS J 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET J 66 " --> pdb=" O LEU J 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU J 140 " --> pdb=" O MET J 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER J 68 " --> pdb=" O ILE J 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE J 138 " --> pdb=" O SER J 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR J 70 " --> pdb=" O LYS J 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS J 136 " --> pdb=" O THR J 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG J 72 " --> pdb=" O PHE J 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE J 134 " --> pdb=" O ARG J 72 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'J' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU J 150 " --> pdb=" O ILE J 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL J 79 " --> pdb=" O LYS J 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS J 119 " --> pdb=" O VAL J 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR J 81 " --> pdb=" O LYS J 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS J 117 " --> pdb=" O TYR J 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE J 83 " --> pdb=" O ILE J 115 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'K' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG K 72 " --> pdb=" O LYS K 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL K 163 " --> pdb=" O THR K 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR K 70 " --> pdb=" O VAL K 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU K 165 " --> pdb=" O SER K 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS K 64 " --> pdb=" O TYR K 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS K 64 " --> pdb=" O ALA K 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA K 142 " --> pdb=" O LYS K 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET K 66 " --> pdb=" O LEU K 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU K 140 " --> pdb=" O MET K 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER K 68 " --> pdb=" O ILE K 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE K 138 " --> pdb=" O SER K 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR K 70 " --> pdb=" O LYS K 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS K 136 " --> pdb=" O THR K 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG K 72 " --> pdb=" O PHE K 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE K 134 " --> pdb=" O ARG K 72 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'K' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU K 150 " --> pdb=" O ILE K 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL K 79 " --> pdb=" O LYS K 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS K 119 " --> pdb=" O VAL K 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR K 81 " --> pdb=" O LYS K 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS K 117 " --> pdb=" O TYR K 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE K 83 " --> pdb=" O ILE K 115 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'L' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG L 72 " --> pdb=" O LYS L 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL L 163 " --> pdb=" O THR L 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR L 70 " --> pdb=" O VAL L 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU L 165 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS L 64 " --> pdb=" O TYR L 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS L 64 " --> pdb=" O ALA L 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA L 142 " --> pdb=" O LYS L 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET L 66 " --> pdb=" O LEU L 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU L 140 " --> pdb=" O MET L 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER L 68 " --> pdb=" O ILE L 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE L 138 " --> pdb=" O SER L 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR L 70 " --> pdb=" O LYS L 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS L 136 " --> pdb=" O THR L 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG L 72 " --> pdb=" O PHE L 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE L 134 " --> pdb=" O ARG L 72 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'L' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU L 150 " --> pdb=" O ILE L 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL L 79 " --> pdb=" O LYS L 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS L 119 " --> pdb=" O VAL L 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR L 81 " --> pdb=" O LYS L 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS L 117 " --> pdb=" O TYR L 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE L 83 " --> pdb=" O ILE L 115 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'M' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG M 72 " --> pdb=" O LYS M 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL M 163 " --> pdb=" O THR M 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR M 70 " --> pdb=" O VAL M 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU M 165 " --> pdb=" O SER M 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS M 64 " --> pdb=" O TYR M 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS M 64 " --> pdb=" O ALA M 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA M 142 " --> pdb=" O LYS M 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET M 66 " --> pdb=" O LEU M 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU M 140 " --> pdb=" O MET M 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER M 68 " --> pdb=" O ILE M 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE M 138 " --> pdb=" O SER M 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR M 70 " --> pdb=" O LYS M 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS M 136 " --> pdb=" O THR M 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG M 72 " --> pdb=" O PHE M 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE M 134 " --> pdb=" O ARG M 72 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'M' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU M 150 " --> pdb=" O ILE M 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL M 79 " --> pdb=" O LYS M 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS M 119 " --> pdb=" O VAL M 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR M 81 " --> pdb=" O LYS M 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS M 117 " --> pdb=" O TYR M 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE M 83 " --> pdb=" O ILE M 115 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'N' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG N 72 " --> pdb=" O LYS N 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL N 163 " --> pdb=" O THR N 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR N 70 " --> pdb=" O VAL N 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU N 165 " --> pdb=" O SER N 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS N 64 " --> pdb=" O TYR N 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS N 64 " --> pdb=" O ALA N 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA N 142 " --> pdb=" O LYS N 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET N 66 " --> pdb=" O LEU N 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU N 140 " --> pdb=" O MET N 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER N 68 " --> pdb=" O ILE N 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE N 138 " --> pdb=" O SER N 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR N 70 " --> pdb=" O LYS N 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS N 136 " --> pdb=" O THR N 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG N 72 " --> pdb=" O PHE N 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE N 134 " --> pdb=" O ARG N 72 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'N' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU N 150 " --> pdb=" O ILE N 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL N 79 " --> pdb=" O LYS N 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS N 119 " --> pdb=" O VAL N 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR N 81 " --> pdb=" O LYS N 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS N 117 " --> pdb=" O TYR N 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE N 83 " --> pdb=" O ILE N 115 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'O' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG O 72 " --> pdb=" O LYS O 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL O 163 " --> pdb=" O THR O 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR O 70 " --> pdb=" O VAL O 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU O 165 " --> pdb=" O SER O 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS O 64 " --> pdb=" O TYR O 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS O 64 " --> pdb=" O ALA O 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA O 142 " --> pdb=" O LYS O 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET O 66 " --> pdb=" O LEU O 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU O 140 " --> pdb=" O MET O 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER O 68 " --> pdb=" O ILE O 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE O 138 " --> pdb=" O SER O 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR O 70 " --> pdb=" O LYS O 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS O 136 " --> pdb=" O THR O 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG O 72 " --> pdb=" O PHE O 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE O 134 " --> pdb=" O ARG O 72 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'O' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU O 150 " --> pdb=" O ILE O 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL O 79 " --> pdb=" O LYS O 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS O 119 " --> pdb=" O VAL O 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR O 81 " --> pdb=" O LYS O 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS O 117 " --> pdb=" O TYR O 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE O 83 " --> pdb=" O ILE O 115 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'P' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG P 72 " --> pdb=" O LYS P 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL P 163 " --> pdb=" O THR P 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR P 70 " --> pdb=" O VAL P 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU P 165 " --> pdb=" O SER P 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS P 64 " --> pdb=" O TYR P 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS P 64 " --> pdb=" O ALA P 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA P 142 " --> pdb=" O LYS P 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET P 66 " --> pdb=" O LEU P 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU P 140 " --> pdb=" O MET P 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER P 68 " --> pdb=" O ILE P 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE P 138 " --> pdb=" O SER P 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR P 70 " --> pdb=" O LYS P 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS P 136 " --> pdb=" O THR P 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG P 72 " --> pdb=" O PHE P 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE P 134 " --> pdb=" O ARG P 72 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'P' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU P 150 " --> pdb=" O ILE P 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL P 79 " --> pdb=" O LYS P 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS P 119 " --> pdb=" O VAL P 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR P 81 " --> pdb=" O LYS P 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS P 117 " --> pdb=" O TYR P 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE P 83 " --> pdb=" O ILE P 115 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'Q' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG Q 72 " --> pdb=" O LYS Q 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL Q 163 " --> pdb=" O THR Q 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR Q 70 " --> pdb=" O VAL Q 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU Q 165 " --> pdb=" O SER Q 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS Q 64 " --> pdb=" O TYR Q 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS Q 64 " --> pdb=" O ALA Q 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA Q 142 " --> pdb=" O LYS Q 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET Q 66 " --> pdb=" O LEU Q 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU Q 140 " --> pdb=" O MET Q 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER Q 68 " --> pdb=" O ILE Q 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE Q 138 " --> pdb=" O SER Q 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR Q 70 " --> pdb=" O LYS Q 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS Q 136 " --> pdb=" O THR Q 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG Q 72 " --> pdb=" O PHE Q 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE Q 134 " --> pdb=" O ARG Q 72 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'Q' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU Q 150 " --> pdb=" O ILE Q 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL Q 79 " --> pdb=" O LYS Q 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS Q 119 " --> pdb=" O VAL Q 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR Q 81 " --> pdb=" O LYS Q 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS Q 117 " --> pdb=" O TYR Q 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE Q 83 " --> pdb=" O ILE Q 115 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'R' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG R 72 " --> pdb=" O LYS R 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL R 163 " --> pdb=" O THR R 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR R 70 " --> pdb=" O VAL R 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU R 165 " --> pdb=" O SER R 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS R 64 " --> pdb=" O TYR R 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS R 64 " --> pdb=" O ALA R 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA R 142 " --> pdb=" O LYS R 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET R 66 " --> pdb=" O LEU R 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU R 140 " --> pdb=" O MET R 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER R 68 " --> pdb=" O ILE R 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE R 138 " --> pdb=" O SER R 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR R 70 " --> pdb=" O LYS R 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS R 136 " --> pdb=" O THR R 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG R 72 " --> pdb=" O PHE R 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE R 134 " --> pdb=" O ARG R 72 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'R' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU R 150 " --> pdb=" O ILE R 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL R 79 " --> pdb=" O LYS R 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS R 119 " --> pdb=" O VAL R 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR R 81 " --> pdb=" O LYS R 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS R 117 " --> pdb=" O TYR R 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE R 83 " --> pdb=" O ILE R 115 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'S' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG S 72 " --> pdb=" O LYS S 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL S 163 " --> pdb=" O THR S 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR S 70 " --> pdb=" O VAL S 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU S 165 " --> pdb=" O SER S 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS S 64 " --> pdb=" O TYR S 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS S 64 " --> pdb=" O ALA S 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA S 142 " --> pdb=" O LYS S 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET S 66 " --> pdb=" O LEU S 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU S 140 " --> pdb=" O MET S 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER S 68 " --> pdb=" O ILE S 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE S 138 " --> pdb=" O SER S 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR S 70 " --> pdb=" O LYS S 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS S 136 " --> pdb=" O THR S 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG S 72 " --> pdb=" O PHE S 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE S 134 " --> pdb=" O ARG S 72 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'S' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU S 150 " --> pdb=" O ILE S 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL S 79 " --> pdb=" O LYS S 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS S 119 " --> pdb=" O VAL S 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR S 81 " --> pdb=" O LYS S 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS S 117 " --> pdb=" O TYR S 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE S 83 " --> pdb=" O ILE S 115 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'T' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG T 72 " --> pdb=" O LYS T 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL T 163 " --> pdb=" O THR T 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR T 70 " --> pdb=" O VAL T 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU T 165 " --> pdb=" O SER T 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS T 64 " --> pdb=" O TYR T 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS T 64 " --> pdb=" O ALA T 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA T 142 " --> pdb=" O LYS T 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET T 66 " --> pdb=" O LEU T 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU T 140 " --> pdb=" O MET T 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER T 68 " --> pdb=" O ILE T 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE T 138 " --> pdb=" O SER T 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR T 70 " --> pdb=" O LYS T 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS T 136 " --> pdb=" O THR T 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG T 72 " --> pdb=" O PHE T 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE T 134 " --> pdb=" O ARG T 72 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'T' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU T 150 " --> pdb=" O ILE T 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL T 79 " --> pdb=" O LYS T 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS T 119 " --> pdb=" O VAL T 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR T 81 " --> pdb=" O LYS T 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS T 117 " --> pdb=" O TYR T 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE T 83 " --> pdb=" O ILE T 115 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'U' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG U 72 " --> pdb=" O LYS U 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL U 163 " --> pdb=" O THR U 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR U 70 " --> pdb=" O VAL U 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU U 165 " --> pdb=" O SER U 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS U 64 " --> pdb=" O TYR U 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS U 64 " --> pdb=" O ALA U 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA U 142 " --> pdb=" O LYS U 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET U 66 " --> pdb=" O LEU U 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU U 140 " --> pdb=" O MET U 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER U 68 " --> pdb=" O ILE U 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE U 138 " --> pdb=" O SER U 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR U 70 " --> pdb=" O LYS U 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS U 136 " --> pdb=" O THR U 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG U 72 " --> pdb=" O PHE U 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE U 134 " --> pdb=" O ARG U 72 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'U' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU U 150 " --> pdb=" O ILE U 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL U 79 " --> pdb=" O LYS U 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS U 119 " --> pdb=" O VAL U 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR U 81 " --> pdb=" O LYS U 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS U 117 " --> pdb=" O TYR U 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE U 83 " --> pdb=" O ILE U 115 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'V' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG V 72 " --> pdb=" O LYS V 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL V 163 " --> pdb=" O THR V 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR V 70 " --> pdb=" O VAL V 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU V 165 " --> pdb=" O SER V 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS V 64 " --> pdb=" O TYR V 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS V 64 " --> pdb=" O ALA V 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA V 142 " --> pdb=" O LYS V 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET V 66 " --> pdb=" O LEU V 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU V 140 " --> pdb=" O MET V 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER V 68 " --> pdb=" O ILE V 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE V 138 " --> pdb=" O SER V 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR V 70 " --> pdb=" O LYS V 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS V 136 " --> pdb=" O THR V 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG V 72 " --> pdb=" O PHE V 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE V 134 " --> pdb=" O ARG V 72 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'V' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU V 150 " --> pdb=" O ILE V 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL V 79 " --> pdb=" O LYS V 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS V 119 " --> pdb=" O VAL V 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR V 81 " --> pdb=" O LYS V 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS V 117 " --> pdb=" O TYR V 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE V 83 " --> pdb=" O ILE V 115 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'W' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG W 72 " --> pdb=" O LYS W 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL W 163 " --> pdb=" O THR W 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR W 70 " --> pdb=" O VAL W 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU W 165 " --> pdb=" O SER W 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS W 64 " --> pdb=" O TYR W 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS W 64 " --> pdb=" O ALA W 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA W 142 " --> pdb=" O LYS W 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET W 66 " --> pdb=" O LEU W 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU W 140 " --> pdb=" O MET W 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER W 68 " --> pdb=" O ILE W 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE W 138 " --> pdb=" O SER W 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR W 70 " --> pdb=" O LYS W 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS W 136 " --> pdb=" O THR W 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG W 72 " --> pdb=" O PHE W 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE W 134 " --> pdb=" O ARG W 72 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'W' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU W 150 " --> pdb=" O ILE W 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL W 79 " --> pdb=" O LYS W 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS W 119 " --> pdb=" O VAL W 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR W 81 " --> pdb=" O LYS W 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS W 117 " --> pdb=" O TYR W 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE W 83 " --> pdb=" O ILE W 115 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'X' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG X 72 " --> pdb=" O LYS X 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL X 163 " --> pdb=" O THR X 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR X 70 " --> pdb=" O VAL X 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU X 165 " --> pdb=" O SER X 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS X 64 " --> pdb=" O TYR X 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS X 64 " --> pdb=" O ALA X 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA X 142 " --> pdb=" O LYS X 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET X 66 " --> pdb=" O LEU X 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU X 140 " --> pdb=" O MET X 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER X 68 " --> pdb=" O ILE X 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE X 138 " --> pdb=" O SER X 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR X 70 " --> pdb=" O LYS X 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS X 136 " --> pdb=" O THR X 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG X 72 " --> pdb=" O PHE X 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE X 134 " --> pdb=" O ARG X 72 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'X' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU X 150 " --> pdb=" O ILE X 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL X 79 " --> pdb=" O LYS X 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS X 119 " --> pdb=" O VAL X 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR X 81 " --> pdb=" O LYS X 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS X 117 " --> pdb=" O TYR X 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE X 83 " --> pdb=" O ILE X 115 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'Y' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG Y 72 " --> pdb=" O LYS Y 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL Y 163 " --> pdb=" O THR Y 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR Y 70 " --> pdb=" O VAL Y 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU Y 165 " --> pdb=" O SER Y 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS Y 64 " --> pdb=" O TYR Y 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS Y 64 " --> pdb=" O ALA Y 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA Y 142 " --> pdb=" O LYS Y 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET Y 66 " --> pdb=" O LEU Y 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU Y 140 " --> pdb=" O MET Y 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER Y 68 " --> pdb=" O ILE Y 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE Y 138 " --> pdb=" O SER Y 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR Y 70 " --> pdb=" O LYS Y 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS Y 136 " --> pdb=" O THR Y 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG Y 72 " --> pdb=" O PHE Y 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE Y 134 " --> pdb=" O ARG Y 72 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'Y' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU Y 150 " --> pdb=" O ILE Y 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL Y 79 " --> pdb=" O LYS Y 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS Y 119 " --> pdb=" O VAL Y 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR Y 81 " --> pdb=" O LYS Y 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS Y 117 " --> pdb=" O TYR Y 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE Y 83 " --> pdb=" O ILE Y 115 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Z' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG Z 72 " --> pdb=" O LYS Z 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL Z 163 " --> pdb=" O THR Z 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR Z 70 " --> pdb=" O VAL Z 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU Z 165 " --> pdb=" O SER Z 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS Z 64 " --> pdb=" O TYR Z 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS Z 64 " --> pdb=" O ALA Z 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA Z 142 " --> pdb=" O LYS Z 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET Z 66 " --> pdb=" O LEU Z 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU Z 140 " --> pdb=" O MET Z 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER Z 68 " --> pdb=" O ILE Z 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE Z 138 " --> pdb=" O SER Z 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR Z 70 " --> pdb=" O LYS Z 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS Z 136 " --> pdb=" O THR Z 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG Z 72 " --> pdb=" O PHE Z 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE Z 134 " --> pdb=" O ARG Z 72 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Z' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU Z 150 " --> pdb=" O ILE Z 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL Z 79 " --> pdb=" O LYS Z 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS Z 119 " --> pdb=" O VAL Z 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR Z 81 " --> pdb=" O LYS Z 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS Z 117 " --> pdb=" O TYR Z 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE Z 83 " --> pdb=" O ILE Z 115 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain '0' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 0 72 " --> pdb=" O LYS 0 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL 0 163 " --> pdb=" O THR 0 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 0 70 " --> pdb=" O VAL 0 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 0 165 " --> pdb=" O SER 0 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS 0 64 " --> pdb=" O TYR 0 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS 0 64 " --> pdb=" O ALA 0 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 0 142 " --> pdb=" O LYS 0 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 0 66 " --> pdb=" O LEU 0 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 0 140 " --> pdb=" O MET 0 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 0 68 " --> pdb=" O ILE 0 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 0 138 " --> pdb=" O SER 0 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR 0 70 " --> pdb=" O LYS 0 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS 0 136 " --> pdb=" O THR 0 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 0 72 " --> pdb=" O PHE 0 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE 0 134 " --> pdb=" O ARG 0 72 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain '0' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 0 150 " --> pdb=" O ILE 0 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL 0 79 " --> pdb=" O LYS 0 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 0 119 " --> pdb=" O VAL 0 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR 0 81 " --> pdb=" O LYS 0 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 0 117 " --> pdb=" O TYR 0 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE 0 83 " --> pdb=" O ILE 0 115 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain '1' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 1 72 " --> pdb=" O LYS 1 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL 1 163 " --> pdb=" O THR 1 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 1 70 " --> pdb=" O VAL 1 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 1 165 " --> pdb=" O SER 1 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS 1 64 " --> pdb=" O TYR 1 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS 1 64 " --> pdb=" O ALA 1 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 1 142 " --> pdb=" O LYS 1 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 1 66 " --> pdb=" O LEU 1 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 1 140 " --> pdb=" O MET 1 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 1 68 " --> pdb=" O ILE 1 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 1 138 " --> pdb=" O SER 1 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR 1 70 " --> pdb=" O LYS 1 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS 1 136 " --> pdb=" O THR 1 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 1 72 " --> pdb=" O PHE 1 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE 1 134 " --> pdb=" O ARG 1 72 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain '1' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 1 150 " --> pdb=" O ILE 1 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL 1 79 " --> pdb=" O LYS 1 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 1 119 " --> pdb=" O VAL 1 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR 1 81 " --> pdb=" O LYS 1 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 1 117 " --> pdb=" O TYR 1 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE 1 83 " --> pdb=" O ILE 1 115 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain '2' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 2 72 " --> pdb=" O LYS 2 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL 2 163 " --> pdb=" O THR 2 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 2 70 " --> pdb=" O VAL 2 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 2 165 " --> pdb=" O SER 2 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS 2 64 " --> pdb=" O TYR 2 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS 2 64 " --> pdb=" O ALA 2 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 2 142 " --> pdb=" O LYS 2 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 2 66 " --> pdb=" O LEU 2 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 2 140 " --> pdb=" O MET 2 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 2 68 " --> pdb=" O ILE 2 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 2 138 " --> pdb=" O SER 2 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR 2 70 " --> pdb=" O LYS 2 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS 2 136 " --> pdb=" O THR 2 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 2 72 " --> pdb=" O PHE 2 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE 2 134 " --> pdb=" O ARG 2 72 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain '2' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 2 150 " --> pdb=" O ILE 2 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL 2 79 " --> pdb=" O LYS 2 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 2 119 " --> pdb=" O VAL 2 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR 2 81 " --> pdb=" O LYS 2 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 2 117 " --> pdb=" O TYR 2 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE 2 83 " --> pdb=" O ILE 2 115 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain '3' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 3 72 " --> pdb=" O LYS 3 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL 3 163 " --> pdb=" O THR 3 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 3 70 " --> pdb=" O VAL 3 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 3 165 " --> pdb=" O SER 3 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS 3 64 " --> pdb=" O TYR 3 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 3 64 " --> pdb=" O ALA 3 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 3 142 " --> pdb=" O LYS 3 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 3 66 " --> pdb=" O LEU 3 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 3 140 " --> pdb=" O MET 3 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 3 68 " --> pdb=" O ILE 3 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 3 138 " --> pdb=" O SER 3 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR 3 70 " --> pdb=" O LYS 3 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS 3 136 " --> pdb=" O THR 3 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 3 72 " --> pdb=" O PHE 3 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE 3 134 " --> pdb=" O ARG 3 72 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain '3' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 3 150 " --> pdb=" O ILE 3 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL 3 79 " --> pdb=" O LYS 3 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 3 119 " --> pdb=" O VAL 3 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR 3 81 " --> pdb=" O LYS 3 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 3 117 " --> pdb=" O TYR 3 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE 3 83 " --> pdb=" O ILE 3 115 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain '4' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 4 72 " --> pdb=" O LYS 4 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL 4 163 " --> pdb=" O THR 4 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR 4 70 " --> pdb=" O VAL 4 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 4 165 " --> pdb=" O SER 4 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS 4 64 " --> pdb=" O TYR 4 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 4 64 " --> pdb=" O ALA 4 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 4 142 " --> pdb=" O LYS 4 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 4 66 " --> pdb=" O LEU 4 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU 4 140 " --> pdb=" O MET 4 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 4 68 " --> pdb=" O ILE 4 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 4 138 " --> pdb=" O SER 4 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR 4 70 " --> pdb=" O LYS 4 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS 4 136 " --> pdb=" O THR 4 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG 4 72 " --> pdb=" O PHE 4 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE 4 134 " --> pdb=" O ARG 4 72 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain '4' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 4 150 " --> pdb=" O ILE 4 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL 4 79 " --> pdb=" O LYS 4 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 4 119 " --> pdb=" O VAL 4 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR 4 81 " --> pdb=" O LYS 4 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 4 117 " --> pdb=" O TYR 4 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE 4 83 " --> pdb=" O ILE 4 115 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain '5' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG 5 72 " --> pdb=" O LYS 5 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL 5 163 " --> pdb=" O THR 5 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR 5 70 " --> pdb=" O VAL 5 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 5 165 " --> pdb=" O SER 5 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS 5 64 " --> pdb=" O TYR 5 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 5 64 " --> pdb=" O ALA 5 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA 5 142 " --> pdb=" O LYS 5 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 5 66 " --> pdb=" O LEU 5 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 5 140 " --> pdb=" O MET 5 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 5 68 " --> pdb=" O ILE 5 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 5 138 " --> pdb=" O SER 5 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR 5 70 " --> pdb=" O LYS 5 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS 5 136 " --> pdb=" O THR 5 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 5 72 " --> pdb=" O PHE 5 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE 5 134 " --> pdb=" O ARG 5 72 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain '5' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU 5 150 " --> pdb=" O ILE 5 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL 5 79 " --> pdb=" O LYS 5 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 5 119 " --> pdb=" O VAL 5 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR 5 81 " --> pdb=" O LYS 5 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 5 117 " --> pdb=" O TYR 5 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE 5 83 " --> pdb=" O ILE 5 115 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain '6' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 6 72 " --> pdb=" O LYS 6 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL 6 163 " --> pdb=" O THR 6 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 6 70 " --> pdb=" O VAL 6 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 6 165 " --> pdb=" O SER 6 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS 6 64 " --> pdb=" O TYR 6 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 6 64 " --> pdb=" O ALA 6 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 6 142 " --> pdb=" O LYS 6 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 6 66 " --> pdb=" O LEU 6 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 6 140 " --> pdb=" O MET 6 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 6 68 " --> pdb=" O ILE 6 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 6 138 " --> pdb=" O SER 6 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR 6 70 " --> pdb=" O LYS 6 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS 6 136 " --> pdb=" O THR 6 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 6 72 " --> pdb=" O PHE 6 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE 6 134 " --> pdb=" O ARG 6 72 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain '6' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 6 150 " --> pdb=" O ILE 6 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL 6 79 " --> pdb=" O LYS 6 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 6 119 " --> pdb=" O VAL 6 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR 6 81 " --> pdb=" O LYS 6 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS 6 117 " --> pdb=" O TYR 6 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE 6 83 " --> pdb=" O ILE 6 115 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain '7' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 7 72 " --> pdb=" O LYS 7 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL 7 163 " --> pdb=" O THR 7 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 7 70 " --> pdb=" O VAL 7 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 7 165 " --> pdb=" O SER 7 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS 7 64 " --> pdb=" O TYR 7 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 7 64 " --> pdb=" O ALA 7 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 7 142 " --> pdb=" O LYS 7 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 7 66 " --> pdb=" O LEU 7 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 7 140 " --> pdb=" O MET 7 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 7 68 " --> pdb=" O ILE 7 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 7 138 " --> pdb=" O SER 7 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR 7 70 " --> pdb=" O LYS 7 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS 7 136 " --> pdb=" O THR 7 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 7 72 " --> pdb=" O PHE 7 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE 7 134 " --> pdb=" O ARG 7 72 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain '7' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 7 150 " --> pdb=" O ILE 7 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL 7 79 " --> pdb=" O LYS 7 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 7 119 " --> pdb=" O VAL 7 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR 7 81 " --> pdb=" O LYS 7 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 7 117 " --> pdb=" O TYR 7 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE 7 83 " --> pdb=" O ILE 7 115 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain '8' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 8 72 " --> pdb=" O LYS 8 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL 8 163 " --> pdb=" O THR 8 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 8 70 " --> pdb=" O VAL 8 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 8 165 " --> pdb=" O SER 8 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS 8 64 " --> pdb=" O TYR 8 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 8 64 " --> pdb=" O ALA 8 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 8 142 " --> pdb=" O LYS 8 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 8 66 " --> pdb=" O LEU 8 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 8 140 " --> pdb=" O MET 8 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 8 68 " --> pdb=" O ILE 8 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 8 138 " --> pdb=" O SER 8 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR 8 70 " --> pdb=" O LYS 8 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS 8 136 " --> pdb=" O THR 8 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 8 72 " --> pdb=" O PHE 8 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE 8 134 " --> pdb=" O ARG 8 72 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain '8' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 8 150 " --> pdb=" O ILE 8 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL 8 79 " --> pdb=" O LYS 8 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 8 119 " --> pdb=" O VAL 8 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR 8 81 " --> pdb=" O LYS 8 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS 8 117 " --> pdb=" O TYR 8 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE 8 83 " --> pdb=" O ILE 8 115 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain '9' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG 9 72 " --> pdb=" O LYS 9 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL 9 163 " --> pdb=" O THR 9 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR 9 70 " --> pdb=" O VAL 9 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU 9 165 " --> pdb=" O SER 9 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS 9 64 " --> pdb=" O TYR 9 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS 9 64 " --> pdb=" O ALA 9 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA 9 142 " --> pdb=" O LYS 9 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET 9 66 " --> pdb=" O LEU 9 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU 9 140 " --> pdb=" O MET 9 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER 9 68 " --> pdb=" O ILE 9 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE 9 138 " --> pdb=" O SER 9 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR 9 70 " --> pdb=" O LYS 9 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS 9 136 " --> pdb=" O THR 9 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG 9 72 " --> pdb=" O PHE 9 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE 9 134 " --> pdb=" O ARG 9 72 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain '9' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU 9 150 " --> pdb=" O ILE 9 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL 9 79 " --> pdb=" O LYS 9 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS 9 119 " --> pdb=" O VAL 9 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR 9 81 " --> pdb=" O LYS 9 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS 9 117 " --> pdb=" O TYR 9 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE 9 83 " --> pdb=" O ILE 9 115 " (cutoff:3.500A) Processing sheet with id= 73, first strand: chain 'a' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG a 72 " --> pdb=" O LYS a 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL a 163 " --> pdb=" O THR a 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR a 70 " --> pdb=" O VAL a 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU a 165 " --> pdb=" O SER a 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS a 64 " --> pdb=" O TYR a 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS a 64 " --> pdb=" O ALA a 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA a 142 " --> pdb=" O LYS a 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET a 66 " --> pdb=" O LEU a 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU a 140 " --> pdb=" O MET a 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER a 68 " --> pdb=" O ILE a 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE a 138 " --> pdb=" O SER a 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR a 70 " --> pdb=" O LYS a 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS a 136 " --> pdb=" O THR a 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG a 72 " --> pdb=" O PHE a 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE a 134 " --> pdb=" O ARG a 72 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'a' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU a 150 " --> pdb=" O ILE a 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL a 79 " --> pdb=" O LYS a 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS a 119 " --> pdb=" O VAL a 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR a 81 " --> pdb=" O LYS a 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS a 117 " --> pdb=" O TYR a 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE a 83 " --> pdb=" O ILE a 115 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'b' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG b 72 " --> pdb=" O LYS b 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL b 163 " --> pdb=" O THR b 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR b 70 " --> pdb=" O VAL b 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU b 165 " --> pdb=" O SER b 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS b 64 " --> pdb=" O TYR b 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS b 64 " --> pdb=" O ALA b 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA b 142 " --> pdb=" O LYS b 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET b 66 " --> pdb=" O LEU b 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU b 140 " --> pdb=" O MET b 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER b 68 " --> pdb=" O ILE b 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE b 138 " --> pdb=" O SER b 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR b 70 " --> pdb=" O LYS b 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS b 136 " --> pdb=" O THR b 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG b 72 " --> pdb=" O PHE b 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE b 134 " --> pdb=" O ARG b 72 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'b' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU b 150 " --> pdb=" O ILE b 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL b 79 " --> pdb=" O LYS b 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS b 119 " --> pdb=" O VAL b 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR b 81 " --> pdb=" O LYS b 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS b 117 " --> pdb=" O TYR b 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE b 83 " --> pdb=" O ILE b 115 " (cutoff:3.500A) Processing sheet with id= 77, first strand: chain 'c' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG c 72 " --> pdb=" O LYS c 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL c 163 " --> pdb=" O THR c 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR c 70 " --> pdb=" O VAL c 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU c 165 " --> pdb=" O SER c 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS c 64 " --> pdb=" O TYR c 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS c 64 " --> pdb=" O ALA c 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA c 142 " --> pdb=" O LYS c 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET c 66 " --> pdb=" O LEU c 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU c 140 " --> pdb=" O MET c 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER c 68 " --> pdb=" O ILE c 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE c 138 " --> pdb=" O SER c 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR c 70 " --> pdb=" O LYS c 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS c 136 " --> pdb=" O THR c 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG c 72 " --> pdb=" O PHE c 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE c 134 " --> pdb=" O ARG c 72 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'c' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU c 150 " --> pdb=" O ILE c 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL c 79 " --> pdb=" O LYS c 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS c 119 " --> pdb=" O VAL c 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR c 81 " --> pdb=" O LYS c 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS c 117 " --> pdb=" O TYR c 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE c 83 " --> pdb=" O ILE c 115 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'd' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG d 72 " --> pdb=" O LYS d 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL d 163 " --> pdb=" O THR d 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR d 70 " --> pdb=" O VAL d 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU d 165 " --> pdb=" O SER d 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS d 64 " --> pdb=" O TYR d 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS d 64 " --> pdb=" O ALA d 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA d 142 " --> pdb=" O LYS d 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET d 66 " --> pdb=" O LEU d 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU d 140 " --> pdb=" O MET d 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER d 68 " --> pdb=" O ILE d 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE d 138 " --> pdb=" O SER d 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR d 70 " --> pdb=" O LYS d 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS d 136 " --> pdb=" O THR d 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG d 72 " --> pdb=" O PHE d 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE d 134 " --> pdb=" O ARG d 72 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'd' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU d 150 " --> pdb=" O ILE d 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL d 79 " --> pdb=" O LYS d 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS d 119 " --> pdb=" O VAL d 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR d 81 " --> pdb=" O LYS d 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS d 117 " --> pdb=" O TYR d 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE d 83 " --> pdb=" O ILE d 115 " (cutoff:3.500A) Processing sheet with id= 81, first strand: chain 'e' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG e 72 " --> pdb=" O LYS e 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL e 163 " --> pdb=" O THR e 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR e 70 " --> pdb=" O VAL e 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU e 165 " --> pdb=" O SER e 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS e 64 " --> pdb=" O TYR e 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS e 64 " --> pdb=" O ALA e 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA e 142 " --> pdb=" O LYS e 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET e 66 " --> pdb=" O LEU e 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU e 140 " --> pdb=" O MET e 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER e 68 " --> pdb=" O ILE e 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE e 138 " --> pdb=" O SER e 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR e 70 " --> pdb=" O LYS e 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS e 136 " --> pdb=" O THR e 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG e 72 " --> pdb=" O PHE e 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE e 134 " --> pdb=" O ARG e 72 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'e' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU e 150 " --> pdb=" O ILE e 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL e 79 " --> pdb=" O LYS e 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS e 119 " --> pdb=" O VAL e 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR e 81 " --> pdb=" O LYS e 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS e 117 " --> pdb=" O TYR e 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE e 83 " --> pdb=" O ILE e 115 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'f' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG f 72 " --> pdb=" O LYS f 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL f 163 " --> pdb=" O THR f 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR f 70 " --> pdb=" O VAL f 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU f 165 " --> pdb=" O SER f 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS f 64 " --> pdb=" O TYR f 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS f 64 " --> pdb=" O ALA f 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA f 142 " --> pdb=" O LYS f 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET f 66 " --> pdb=" O LEU f 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU f 140 " --> pdb=" O MET f 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER f 68 " --> pdb=" O ILE f 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE f 138 " --> pdb=" O SER f 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR f 70 " --> pdb=" O LYS f 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS f 136 " --> pdb=" O THR f 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG f 72 " --> pdb=" O PHE f 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE f 134 " --> pdb=" O ARG f 72 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'f' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU f 150 " --> pdb=" O ILE f 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL f 79 " --> pdb=" O LYS f 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS f 119 " --> pdb=" O VAL f 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR f 81 " --> pdb=" O LYS f 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS f 117 " --> pdb=" O TYR f 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE f 83 " --> pdb=" O ILE f 115 " (cutoff:3.500A) Processing sheet with id= 85, first strand: chain 'g' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG g 72 " --> pdb=" O LYS g 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL g 163 " --> pdb=" O THR g 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR g 70 " --> pdb=" O VAL g 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU g 165 " --> pdb=" O SER g 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS g 64 " --> pdb=" O TYR g 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS g 64 " --> pdb=" O ALA g 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA g 142 " --> pdb=" O LYS g 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET g 66 " --> pdb=" O LEU g 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU g 140 " --> pdb=" O MET g 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER g 68 " --> pdb=" O ILE g 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE g 138 " --> pdb=" O SER g 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR g 70 " --> pdb=" O LYS g 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS g 136 " --> pdb=" O THR g 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG g 72 " --> pdb=" O PHE g 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE g 134 " --> pdb=" O ARG g 72 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'g' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU g 150 " --> pdb=" O ILE g 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL g 79 " --> pdb=" O LYS g 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS g 119 " --> pdb=" O VAL g 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR g 81 " --> pdb=" O LYS g 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS g 117 " --> pdb=" O TYR g 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE g 83 " --> pdb=" O ILE g 115 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'h' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG h 72 " --> pdb=" O LYS h 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL h 163 " --> pdb=" O THR h 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR h 70 " --> pdb=" O VAL h 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU h 165 " --> pdb=" O SER h 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS h 64 " --> pdb=" O TYR h 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS h 64 " --> pdb=" O ALA h 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA h 142 " --> pdb=" O LYS h 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET h 66 " --> pdb=" O LEU h 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU h 140 " --> pdb=" O MET h 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER h 68 " --> pdb=" O ILE h 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE h 138 " --> pdb=" O SER h 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR h 70 " --> pdb=" O LYS h 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS h 136 " --> pdb=" O THR h 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG h 72 " --> pdb=" O PHE h 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE h 134 " --> pdb=" O ARG h 72 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'h' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU h 150 " --> pdb=" O ILE h 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL h 79 " --> pdb=" O LYS h 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS h 119 " --> pdb=" O VAL h 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR h 81 " --> pdb=" O LYS h 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS h 117 " --> pdb=" O TYR h 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE h 83 " --> pdb=" O ILE h 115 " (cutoff:3.500A) Processing sheet with id= 89, first strand: chain 'i' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG i 72 " --> pdb=" O LYS i 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL i 163 " --> pdb=" O THR i 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR i 70 " --> pdb=" O VAL i 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU i 165 " --> pdb=" O SER i 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS i 64 " --> pdb=" O TYR i 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS i 64 " --> pdb=" O ALA i 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA i 142 " --> pdb=" O LYS i 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET i 66 " --> pdb=" O LEU i 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU i 140 " --> pdb=" O MET i 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER i 68 " --> pdb=" O ILE i 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE i 138 " --> pdb=" O SER i 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR i 70 " --> pdb=" O LYS i 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS i 136 " --> pdb=" O THR i 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG i 72 " --> pdb=" O PHE i 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE i 134 " --> pdb=" O ARG i 72 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'i' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU i 150 " --> pdb=" O ILE i 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL i 79 " --> pdb=" O LYS i 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS i 119 " --> pdb=" O VAL i 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR i 81 " --> pdb=" O LYS i 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS i 117 " --> pdb=" O TYR i 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE i 83 " --> pdb=" O ILE i 115 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'j' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG j 72 " --> pdb=" O LYS j 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL j 163 " --> pdb=" O THR j 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR j 70 " --> pdb=" O VAL j 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU j 165 " --> pdb=" O SER j 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS j 64 " --> pdb=" O TYR j 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS j 64 " --> pdb=" O ALA j 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA j 142 " --> pdb=" O LYS j 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET j 66 " --> pdb=" O LEU j 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU j 140 " --> pdb=" O MET j 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER j 68 " --> pdb=" O ILE j 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE j 138 " --> pdb=" O SER j 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR j 70 " --> pdb=" O LYS j 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS j 136 " --> pdb=" O THR j 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG j 72 " --> pdb=" O PHE j 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE j 134 " --> pdb=" O ARG j 72 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'j' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU j 150 " --> pdb=" O ILE j 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL j 79 " --> pdb=" O LYS j 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS j 119 " --> pdb=" O VAL j 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR j 81 " --> pdb=" O LYS j 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS j 117 " --> pdb=" O TYR j 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE j 83 " --> pdb=" O ILE j 115 " (cutoff:3.500A) Processing sheet with id= 93, first strand: chain 'k' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG k 72 " --> pdb=" O LYS k 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL k 163 " --> pdb=" O THR k 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR k 70 " --> pdb=" O VAL k 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU k 165 " --> pdb=" O SER k 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS k 64 " --> pdb=" O TYR k 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS k 64 " --> pdb=" O ALA k 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA k 142 " --> pdb=" O LYS k 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET k 66 " --> pdb=" O LEU k 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU k 140 " --> pdb=" O MET k 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER k 68 " --> pdb=" O ILE k 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE k 138 " --> pdb=" O SER k 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR k 70 " --> pdb=" O LYS k 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS k 136 " --> pdb=" O THR k 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG k 72 " --> pdb=" O PHE k 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE k 134 " --> pdb=" O ARG k 72 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'k' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU k 150 " --> pdb=" O ILE k 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL k 79 " --> pdb=" O LYS k 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS k 119 " --> pdb=" O VAL k 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR k 81 " --> pdb=" O LYS k 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS k 117 " --> pdb=" O TYR k 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE k 83 " --> pdb=" O ILE k 115 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'l' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG l 72 " --> pdb=" O LYS l 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL l 163 " --> pdb=" O THR l 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR l 70 " --> pdb=" O VAL l 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU l 165 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS l 64 " --> pdb=" O TYR l 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS l 64 " --> pdb=" O ALA l 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA l 142 " --> pdb=" O LYS l 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET l 66 " --> pdb=" O LEU l 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU l 140 " --> pdb=" O MET l 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER l 68 " --> pdb=" O ILE l 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE l 138 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR l 70 " --> pdb=" O LYS l 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS l 136 " --> pdb=" O THR l 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG l 72 " --> pdb=" O PHE l 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE l 134 " --> pdb=" O ARG l 72 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'l' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU l 150 " --> pdb=" O ILE l 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL l 79 " --> pdb=" O LYS l 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS l 119 " --> pdb=" O VAL l 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR l 81 " --> pdb=" O LYS l 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS l 117 " --> pdb=" O TYR l 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE l 83 " --> pdb=" O ILE l 115 " (cutoff:3.500A) Processing sheet with id= 97, first strand: chain 'm' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG m 72 " --> pdb=" O LYS m 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL m 163 " --> pdb=" O THR m 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR m 70 " --> pdb=" O VAL m 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU m 165 " --> pdb=" O SER m 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS m 64 " --> pdb=" O TYR m 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS m 64 " --> pdb=" O ALA m 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA m 142 " --> pdb=" O LYS m 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET m 66 " --> pdb=" O LEU m 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU m 140 " --> pdb=" O MET m 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER m 68 " --> pdb=" O ILE m 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE m 138 " --> pdb=" O SER m 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR m 70 " --> pdb=" O LYS m 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS m 136 " --> pdb=" O THR m 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG m 72 " --> pdb=" O PHE m 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE m 134 " --> pdb=" O ARG m 72 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'm' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU m 150 " --> pdb=" O ILE m 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL m 79 " --> pdb=" O LYS m 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS m 119 " --> pdb=" O VAL m 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR m 81 " --> pdb=" O LYS m 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS m 117 " --> pdb=" O TYR m 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE m 83 " --> pdb=" O ILE m 115 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'n' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG n 72 " --> pdb=" O LYS n 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL n 163 " --> pdb=" O THR n 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR n 70 " --> pdb=" O VAL n 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU n 165 " --> pdb=" O SER n 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS n 64 " --> pdb=" O TYR n 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS n 64 " --> pdb=" O ALA n 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA n 142 " --> pdb=" O LYS n 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET n 66 " --> pdb=" O LEU n 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU n 140 " --> pdb=" O MET n 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER n 68 " --> pdb=" O ILE n 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE n 138 " --> pdb=" O SER n 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR n 70 " --> pdb=" O LYS n 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS n 136 " --> pdb=" O THR n 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG n 72 " --> pdb=" O PHE n 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE n 134 " --> pdb=" O ARG n 72 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'n' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU n 150 " --> pdb=" O ILE n 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL n 79 " --> pdb=" O LYS n 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS n 119 " --> pdb=" O VAL n 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR n 81 " --> pdb=" O LYS n 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS n 117 " --> pdb=" O TYR n 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE n 83 " --> pdb=" O ILE n 115 " (cutoff:3.500A) Processing sheet with id=101, first strand: chain 'o' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG o 72 " --> pdb=" O LYS o 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL o 163 " --> pdb=" O THR o 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR o 70 " --> pdb=" O VAL o 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU o 165 " --> pdb=" O SER o 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS o 64 " --> pdb=" O TYR o 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS o 64 " --> pdb=" O ALA o 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA o 142 " --> pdb=" O LYS o 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET o 66 " --> pdb=" O LEU o 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU o 140 " --> pdb=" O MET o 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER o 68 " --> pdb=" O ILE o 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE o 138 " --> pdb=" O SER o 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR o 70 " --> pdb=" O LYS o 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS o 136 " --> pdb=" O THR o 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG o 72 " --> pdb=" O PHE o 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE o 134 " --> pdb=" O ARG o 72 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'o' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU o 150 " --> pdb=" O ILE o 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL o 79 " --> pdb=" O LYS o 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS o 119 " --> pdb=" O VAL o 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR o 81 " --> pdb=" O LYS o 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS o 117 " --> pdb=" O TYR o 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE o 83 " --> pdb=" O ILE o 115 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'p' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG p 72 " --> pdb=" O LYS p 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL p 163 " --> pdb=" O THR p 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR p 70 " --> pdb=" O VAL p 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU p 165 " --> pdb=" O SER p 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS p 64 " --> pdb=" O TYR p 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS p 64 " --> pdb=" O ALA p 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA p 142 " --> pdb=" O LYS p 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET p 66 " --> pdb=" O LEU p 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU p 140 " --> pdb=" O MET p 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER p 68 " --> pdb=" O ILE p 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE p 138 " --> pdb=" O SER p 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR p 70 " --> pdb=" O LYS p 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS p 136 " --> pdb=" O THR p 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG p 72 " --> pdb=" O PHE p 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE p 134 " --> pdb=" O ARG p 72 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'p' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU p 150 " --> pdb=" O ILE p 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL p 79 " --> pdb=" O LYS p 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS p 119 " --> pdb=" O VAL p 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR p 81 " --> pdb=" O LYS p 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS p 117 " --> pdb=" O TYR p 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE p 83 " --> pdb=" O ILE p 115 " (cutoff:3.500A) Processing sheet with id=105, first strand: chain 'q' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG q 72 " --> pdb=" O LYS q 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL q 163 " --> pdb=" O THR q 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR q 70 " --> pdb=" O VAL q 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU q 165 " --> pdb=" O SER q 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS q 64 " --> pdb=" O TYR q 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS q 64 " --> pdb=" O ALA q 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA q 142 " --> pdb=" O LYS q 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET q 66 " --> pdb=" O LEU q 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU q 140 " --> pdb=" O MET q 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER q 68 " --> pdb=" O ILE q 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE q 138 " --> pdb=" O SER q 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR q 70 " --> pdb=" O LYS q 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS q 136 " --> pdb=" O THR q 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG q 72 " --> pdb=" O PHE q 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE q 134 " --> pdb=" O ARG q 72 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain 'q' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU q 150 " --> pdb=" O ILE q 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL q 79 " --> pdb=" O LYS q 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS q 119 " --> pdb=" O VAL q 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR q 81 " --> pdb=" O LYS q 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS q 117 " --> pdb=" O TYR q 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE q 83 " --> pdb=" O ILE q 115 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain 'r' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG r 72 " --> pdb=" O LYS r 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL r 163 " --> pdb=" O THR r 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR r 70 " --> pdb=" O VAL r 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU r 165 " --> pdb=" O SER r 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS r 64 " --> pdb=" O TYR r 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS r 64 " --> pdb=" O ALA r 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA r 142 " --> pdb=" O LYS r 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET r 66 " --> pdb=" O LEU r 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU r 140 " --> pdb=" O MET r 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER r 68 " --> pdb=" O ILE r 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE r 138 " --> pdb=" O SER r 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR r 70 " --> pdb=" O LYS r 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS r 136 " --> pdb=" O THR r 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG r 72 " --> pdb=" O PHE r 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE r 134 " --> pdb=" O ARG r 72 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain 'r' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU r 150 " --> pdb=" O ILE r 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL r 79 " --> pdb=" O LYS r 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS r 119 " --> pdb=" O VAL r 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR r 81 " --> pdb=" O LYS r 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS r 117 " --> pdb=" O TYR r 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE r 83 " --> pdb=" O ILE r 115 " (cutoff:3.500A) Processing sheet with id=109, first strand: chain 's' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG s 72 " --> pdb=" O LYS s 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL s 163 " --> pdb=" O THR s 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR s 70 " --> pdb=" O VAL s 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU s 165 " --> pdb=" O SER s 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS s 64 " --> pdb=" O TYR s 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS s 64 " --> pdb=" O ALA s 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA s 142 " --> pdb=" O LYS s 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET s 66 " --> pdb=" O LEU s 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU s 140 " --> pdb=" O MET s 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER s 68 " --> pdb=" O ILE s 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE s 138 " --> pdb=" O SER s 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR s 70 " --> pdb=" O LYS s 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS s 136 " --> pdb=" O THR s 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG s 72 " --> pdb=" O PHE s 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE s 134 " --> pdb=" O ARG s 72 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain 's' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU s 150 " --> pdb=" O ILE s 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL s 79 " --> pdb=" O LYS s 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS s 119 " --> pdb=" O VAL s 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR s 81 " --> pdb=" O LYS s 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS s 117 " --> pdb=" O TYR s 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE s 83 " --> pdb=" O ILE s 115 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain 't' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG t 72 " --> pdb=" O LYS t 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL t 163 " --> pdb=" O THR t 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR t 70 " --> pdb=" O VAL t 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU t 165 " --> pdb=" O SER t 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS t 64 " --> pdb=" O TYR t 169 " (cutoff:3.500A) removed outlier: 9.363A pdb=" N LYS t 64 " --> pdb=" O ALA t 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA t 142 " --> pdb=" O LYS t 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET t 66 " --> pdb=" O LEU t 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU t 140 " --> pdb=" O MET t 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER t 68 " --> pdb=" O ILE t 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE t 138 " --> pdb=" O SER t 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR t 70 " --> pdb=" O LYS t 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS t 136 " --> pdb=" O THR t 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG t 72 " --> pdb=" O PHE t 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE t 134 " --> pdb=" O ARG t 72 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain 't' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU t 150 " --> pdb=" O ILE t 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL t 79 " --> pdb=" O LYS t 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS t 119 " --> pdb=" O VAL t 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR t 81 " --> pdb=" O LYS t 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS t 117 " --> pdb=" O TYR t 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE t 83 " --> pdb=" O ILE t 115 " (cutoff:3.500A) Processing sheet with id=113, first strand: chain 'u' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG u 72 " --> pdb=" O LYS u 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL u 163 " --> pdb=" O THR u 70 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR u 70 " --> pdb=" O VAL u 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU u 165 " --> pdb=" O SER u 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS u 64 " --> pdb=" O TYR u 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS u 64 " --> pdb=" O ALA u 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA u 142 " --> pdb=" O LYS u 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET u 66 " --> pdb=" O LEU u 140 " (cutoff:3.500A) removed outlier: 11.578A pdb=" N LEU u 140 " --> pdb=" O MET u 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER u 68 " --> pdb=" O ILE u 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE u 138 " --> pdb=" O SER u 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR u 70 " --> pdb=" O LYS u 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS u 136 " --> pdb=" O THR u 70 " (cutoff:3.500A) removed outlier: 10.564A pdb=" N ARG u 72 " --> pdb=" O PHE u 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE u 134 " --> pdb=" O ARG u 72 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain 'u' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU u 150 " --> pdb=" O ILE u 51 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N VAL u 79 " --> pdb=" O LYS u 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS u 119 " --> pdb=" O VAL u 79 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N TYR u 81 " --> pdb=" O LYS u 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS u 117 " --> pdb=" O TYR u 81 " (cutoff:3.500A) removed outlier: 6.420A pdb=" N ILE u 83 " --> pdb=" O ILE u 115 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain 'v' and resid 31 through 41 removed outlier: 3.921A pdb=" N ARG v 72 " --> pdb=" O LYS v 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL v 163 " --> pdb=" O THR v 70 " (cutoff:3.500A) removed outlier: 4.722A pdb=" N THR v 70 " --> pdb=" O VAL v 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU v 165 " --> pdb=" O SER v 68 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N LYS v 64 " --> pdb=" O TYR v 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS v 64 " --> pdb=" O ALA v 142 " (cutoff:3.500A) removed outlier: 11.075A pdb=" N ALA v 142 " --> pdb=" O LYS v 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET v 66 " --> pdb=" O LEU v 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU v 140 " --> pdb=" O MET v 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER v 68 " --> pdb=" O ILE v 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE v 138 " --> pdb=" O SER v 68 " (cutoff:3.500A) removed outlier: 11.082A pdb=" N THR v 70 " --> pdb=" O LYS v 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS v 136 " --> pdb=" O THR v 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG v 72 " --> pdb=" O PHE v 134 " (cutoff:3.500A) removed outlier: 10.892A pdb=" N PHE v 134 " --> pdb=" O ARG v 72 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain 'v' and resid 46 through 51 removed outlier: 4.402A pdb=" N LEU v 150 " --> pdb=" O ILE v 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL v 79 " --> pdb=" O LYS v 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS v 119 " --> pdb=" O VAL v 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR v 81 " --> pdb=" O LYS v 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS v 117 " --> pdb=" O TYR v 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE v 83 " --> pdb=" O ILE v 115 " (cutoff:3.500A) Processing sheet with id=117, first strand: chain 'w' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG w 72 " --> pdb=" O LYS w 161 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N VAL w 163 " --> pdb=" O THR w 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR w 70 " --> pdb=" O VAL w 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU w 165 " --> pdb=" O SER w 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS w 64 " --> pdb=" O TYR w 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS w 64 " --> pdb=" O ALA w 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA w 142 " --> pdb=" O LYS w 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET w 66 " --> pdb=" O LEU w 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU w 140 " --> pdb=" O MET w 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER w 68 " --> pdb=" O ILE w 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE w 138 " --> pdb=" O SER w 68 " (cutoff:3.500A) removed outlier: 11.083A pdb=" N THR w 70 " --> pdb=" O LYS w 136 " (cutoff:3.500A) removed outlier: 12.545A pdb=" N LYS w 136 " --> pdb=" O THR w 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG w 72 " --> pdb=" O PHE w 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE w 134 " --> pdb=" O ARG w 72 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain 'w' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU w 150 " --> pdb=" O ILE w 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL w 79 " --> pdb=" O LYS w 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS w 119 " --> pdb=" O VAL w 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR w 81 " --> pdb=" O LYS w 117 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N LYS w 117 " --> pdb=" O TYR w 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE w 83 " --> pdb=" O ILE w 115 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain 'x' and resid 31 through 41 removed outlier: 3.920A pdb=" N ARG x 72 " --> pdb=" O LYS x 161 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N VAL x 163 " --> pdb=" O THR x 70 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N THR x 70 " --> pdb=" O VAL x 163 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU x 165 " --> pdb=" O SER x 68 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS x 64 " --> pdb=" O TYR x 169 " (cutoff:3.500A) removed outlier: 9.362A pdb=" N LYS x 64 " --> pdb=" O ALA x 142 " (cutoff:3.500A) removed outlier: 11.076A pdb=" N ALA x 142 " --> pdb=" O LYS x 64 " (cutoff:3.500A) removed outlier: 11.037A pdb=" N MET x 66 " --> pdb=" O LEU x 140 " (cutoff:3.500A) removed outlier: 11.579A pdb=" N LEU x 140 " --> pdb=" O MET x 66 " (cutoff:3.500A) removed outlier: 10.758A pdb=" N SER x 68 " --> pdb=" O ILE x 138 " (cutoff:3.500A) removed outlier: 11.876A pdb=" N ILE x 138 " --> pdb=" O SER x 68 " (cutoff:3.500A) removed outlier: 11.081A pdb=" N THR x 70 " --> pdb=" O LYS x 136 " (cutoff:3.500A) removed outlier: 12.546A pdb=" N LYS x 136 " --> pdb=" O THR x 70 " (cutoff:3.500A) removed outlier: 10.563A pdb=" N ARG x 72 " --> pdb=" O PHE x 134 " (cutoff:3.500A) removed outlier: 10.891A pdb=" N PHE x 134 " --> pdb=" O ARG x 72 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain 'x' and resid 46 through 51 removed outlier: 4.403A pdb=" N LEU x 150 " --> pdb=" O ILE x 51 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N VAL x 79 " --> pdb=" O LYS x 119 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N LYS x 119 " --> pdb=" O VAL x 79 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TYR x 81 " --> pdb=" O LYS x 117 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N LYS x 117 " --> pdb=" O TYR x 81 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N ILE x 83 " --> pdb=" O ILE x 115 " (cutoff:3.500A) 2220 hydrogen bonds defined for protein. 5760 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: 27.93 Time building geometry restraints manager: 23.17 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 21480 1.34 - 1.46: 12948 1.46 - 1.57: 32952 1.57 - 1.69: 0 1.69 - 1.80: 840 Bond restraints: 68220 Sorted by residual: bond pdb=" CB ILE o 62 " pdb=" CG2 ILE o 62 " ideal model delta sigma weight residual 1.521 1.467 0.054 3.30e-02 9.18e+02 2.66e+00 bond pdb=" CB ILE L 62 " pdb=" CG2 ILE L 62 " ideal model delta sigma weight residual 1.521 1.467 0.054 3.30e-02 9.18e+02 2.66e+00 bond pdb=" CB ILE N 62 " pdb=" CG2 ILE N 62 " ideal model delta sigma weight residual 1.521 1.467 0.054 3.30e-02 9.18e+02 2.66e+00 bond pdb=" CB ILE V 62 " pdb=" CG2 ILE V 62 " ideal model delta sigma weight residual 1.521 1.467 0.054 3.30e-02 9.18e+02 2.66e+00 bond pdb=" CB ILE E 62 " pdb=" CG2 ILE E 62 " ideal model delta sigma weight residual 1.521 1.467 0.054 3.30e-02 9.18e+02 2.66e+00 ... (remaining 68215 not shown) Histogram of bond angle deviations from ideal: 98.92 - 105.89: 1320 105.89 - 112.86: 39336 112.86 - 119.83: 19788 119.83 - 126.81: 31116 126.81 - 133.78: 600 Bond angle restraints: 92160 Sorted by residual: angle pdb=" CA ALA T 99 " pdb=" C ALA T 99 " pdb=" N PRO T 100 " ideal model delta sigma weight residual 118.44 122.69 -4.25 1.59e+00 3.96e-01 7.13e+00 angle pdb=" CA ALA 5 99 " pdb=" C ALA 5 99 " pdb=" N PRO 5 100 " ideal model delta sigma weight residual 118.44 122.69 -4.25 1.59e+00 3.96e-01 7.13e+00 angle pdb=" CA ALA S 99 " pdb=" C ALA S 99 " pdb=" N PRO S 100 " ideal model delta sigma weight residual 118.44 122.69 -4.25 1.59e+00 3.96e-01 7.13e+00 angle pdb=" CA ALA C 99 " pdb=" C ALA C 99 " pdb=" N PRO C 100 " ideal model delta sigma weight residual 118.44 122.69 -4.25 1.59e+00 3.96e-01 7.13e+00 angle pdb=" CA ALA D 99 " pdb=" C ALA D 99 " pdb=" N PRO D 100 " ideal model delta sigma weight residual 118.44 122.69 -4.25 1.59e+00 3.96e-01 7.13e+00 ... (remaining 92155 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.05: 37440 18.05 - 36.10: 3180 36.10 - 54.15: 1020 54.15 - 72.20: 120 72.20 - 90.25: 180 Dihedral angle restraints: 41940 sinusoidal: 16500 harmonic: 25440 Sorted by residual: dihedral pdb=" CA LYS V 117 " pdb=" C LYS V 117 " pdb=" N GLY V 118 " pdb=" CA GLY V 118 " ideal model delta harmonic sigma weight residual 180.00 160.49 19.51 0 5.00e+00 4.00e-02 1.52e+01 dihedral pdb=" CA LYS L 117 " pdb=" C LYS L 117 " pdb=" N GLY L 118 " pdb=" CA GLY L 118 " ideal model delta harmonic sigma weight residual 180.00 160.49 19.51 0 5.00e+00 4.00e-02 1.52e+01 dihedral pdb=" CA LYS N 117 " pdb=" C LYS N 117 " pdb=" N GLY N 118 " pdb=" CA GLY N 118 " ideal model delta harmonic sigma weight residual 180.00 160.49 19.51 0 5.00e+00 4.00e-02 1.52e+01 ... (remaining 41937 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 6252 0.041 - 0.082: 3048 0.082 - 0.123: 1476 0.123 - 0.165: 264 0.165 - 0.206: 60 Chirality restraints: 11100 Sorted by residual: chirality pdb=" CB VAL r 153 " pdb=" CA VAL r 153 " pdb=" CG1 VAL r 153 " pdb=" CG2 VAL r 153 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.06e+00 chirality pdb=" CB VAL U 153 " pdb=" CA VAL U 153 " pdb=" CG1 VAL U 153 " pdb=" CG2 VAL U 153 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.06e+00 chirality pdb=" CB VAL M 153 " pdb=" CA VAL M 153 " pdb=" CG1 VAL M 153 " pdb=" CG2 VAL M 153 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.06e+00 ... (remaining 11097 not shown) Planarity restraints: 11400 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER k 88 " 0.035 5.00e-02 4.00e+02 5.33e-02 4.55e+00 pdb=" N PRO k 89 " -0.092 5.00e-02 4.00e+02 pdb=" CA PRO k 89 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO k 89 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER 4 88 " 0.035 5.00e-02 4.00e+02 5.33e-02 4.55e+00 pdb=" N PRO 4 89 " -0.092 5.00e-02 4.00e+02 pdb=" CA PRO 4 89 " 0.028 5.00e-02 4.00e+02 pdb=" CD PRO 4 89 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER l 88 " -0.035 5.00e-02 4.00e+02 5.33e-02 4.55e+00 pdb=" N PRO l 89 " 0.092 5.00e-02 4.00e+02 pdb=" CA PRO l 89 " -0.028 5.00e-02 4.00e+02 pdb=" CD PRO l 89 " -0.029 5.00e-02 4.00e+02 ... (remaining 11397 not shown) Histogram of nonbonded interaction distances: 2.32 - 2.84: 22296 2.84 - 3.35: 59688 3.35 - 3.87: 123636 3.87 - 4.38: 135534 4.38 - 4.90: 238512 Nonbonded interactions: 579666 Sorted by model distance: nonbonded pdb=" O THR g 70 " pdb=" OG1 THR g 70 " model vdw 2.324 2.440 nonbonded pdb=" O THR f 70 " pdb=" OG1 THR f 70 " model vdw 2.324 2.440 nonbonded pdb=" O THR Z 70 " pdb=" OG1 THR Z 70 " model vdw 2.324 2.440 nonbonded pdb=" O THR A 70 " pdb=" OG1 THR A 70 " model vdw 2.324 2.440 nonbonded pdb=" O THR 1 70 " pdb=" OG1 THR 1 70 " model vdw 2.324 2.440 ... (remaining 579661 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: 2.510 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.080 Extract box with map and model: 12.290 Check model and map are aligned: 0.780 Set scattering table: 0.490 Process input model: 143.390 Find NCS groups from input model: 4.320 Set up NCS constraints: 0.970 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.420 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 167.280 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7962 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.054 68220 Z= 0.658 Angle : 0.916 7.128 92160 Z= 0.507 Chirality : 0.057 0.206 11100 Planarity : 0.008 0.053 11400 Dihedral : 16.630 90.247 25500 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 10.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.72 % Favored : 90.28 % Rotamer: Outliers : 11.02 % Allowed : 9.45 % Favored : 79.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.81 (0.08), residues: 8640 helix: None (None), residues: 0 sheet: -2.17 (0.08), residues: 3660 loop : -2.89 (0.08), residues: 4980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP c 93 HIS 0.007 0.002 HIS T 149 PHE 0.025 0.003 PHE D 134 TYR 0.012 0.004 TYR w 81 ARG 0.002 0.000 ARG 7 63 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3786 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 840 poor density : 2946 time to evaluate : 6.278 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 50 GLU cc_start: 0.7633 (tt0) cc_final: 0.7369 (tt0) REVERT: A 73 MET cc_start: 0.8710 (ptt) cc_final: 0.8508 (ptm) REVERT: A 78 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8677 (pt) REVERT: A 102 LEU cc_start: 0.8077 (mt) cc_final: 0.7869 (mt) REVERT: A 111 MET cc_start: 0.8307 (ttp) cc_final: 0.8068 (ttt) REVERT: A 129 ASP cc_start: 0.8269 (m-30) cc_final: 0.7076 (m-30) REVERT: A 167 ARG cc_start: 0.8824 (OUTLIER) cc_final: 0.8419 (ttt180) REVERT: B 63 ARG cc_start: 0.8063 (mtp85) cc_final: 0.7052 (mmm160) REVERT: B 106 GLU cc_start: 0.8223 (pm20) cc_final: 0.7889 (pm20) REVERT: B 111 MET cc_start: 0.8296 (ttp) cc_final: 0.7945 (ttt) REVERT: B 167 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.8424 (ttt180) REVERT: C 63 ARG cc_start: 0.8044 (mtp85) cc_final: 0.7057 (mmm160) REVERT: C 73 MET cc_start: 0.8646 (ptt) cc_final: 0.8399 (ptm) REVERT: C 77 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7570 (mm-30) REVERT: C 158 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6572 (mm-30) REVERT: C 163 VAL cc_start: 0.9179 (OUTLIER) cc_final: 0.8905 (t) REVERT: C 167 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8383 (ttt180) REVERT: D 63 ARG cc_start: 0.8134 (mtp85) cc_final: 0.7216 (mmm160) REVERT: D 77 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7585 (mm-30) REVERT: D 139 ARG cc_start: 0.6944 (mtt90) cc_final: 0.6674 (mtt180) REVERT: D 158 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6324 (mm-30) REVERT: D 163 VAL cc_start: 0.9122 (OUTLIER) cc_final: 0.8819 (t) REVERT: D 167 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8437 (ttt180) REVERT: E 60 TYR cc_start: 0.9073 (p90) cc_final: 0.8792 (p90) REVERT: E 63 ARG cc_start: 0.8229 (mtp85) cc_final: 0.7998 (mmm-85) REVERT: E 69 CYS cc_start: 0.8395 (t) cc_final: 0.7839 (t) REVERT: E 77 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7569 (mm-30) REVERT: E 154 MET cc_start: 0.8615 (ptp) cc_final: 0.8123 (mtm) REVERT: E 158 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6611 (mm-30) REVERT: E 167 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8596 (ttt180) REVERT: F 77 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7301 (mm-30) REVERT: F 108 CYS cc_start: 0.8123 (m) cc_final: 0.7825 (m) REVERT: F 129 ASP cc_start: 0.8308 (m-30) cc_final: 0.7409 (m-30) REVERT: F 163 VAL cc_start: 0.9323 (OUTLIER) cc_final: 0.8780 (t) REVERT: F 167 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.8499 (ttt180) REVERT: G 63 ARG cc_start: 0.8035 (mtp85) cc_final: 0.7095 (mmm160) REVERT: G 106 GLU cc_start: 0.8225 (pm20) cc_final: 0.7792 (pm20) REVERT: G 111 MET cc_start: 0.8352 (ttp) cc_final: 0.7987 (ttt) REVERT: G 158 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6631 (mm-30) REVERT: G 167 ARG cc_start: 0.8931 (OUTLIER) cc_final: 0.8361 (ttt90) REVERT: H 60 TYR cc_start: 0.9091 (p90) cc_final: 0.8839 (p90) REVERT: H 63 ARG cc_start: 0.8220 (mtp85) cc_final: 0.7986 (mmm-85) REVERT: H 66 MET cc_start: 0.8472 (tpt) cc_final: 0.8115 (tpt) REVERT: H 69 CYS cc_start: 0.8189 (t) cc_final: 0.7800 (t) REVERT: H 77 GLU cc_start: 0.7927 (mm-30) cc_final: 0.7561 (mm-30) REVERT: H 111 MET cc_start: 0.8326 (ttp) cc_final: 0.7873 (ttt) REVERT: H 154 MET cc_start: 0.8580 (ptp) cc_final: 0.8198 (mtm) REVERT: H 158 GLU cc_start: 0.6825 (mm-30) cc_final: 0.6601 (mm-30) REVERT: H 167 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8712 (ttt180) REVERT: I 63 ARG cc_start: 0.8035 (mtp85) cc_final: 0.7095 (mmm160) REVERT: I 106 GLU cc_start: 0.8225 (pm20) cc_final: 0.7792 (pm20) REVERT: I 111 MET cc_start: 0.8352 (ttp) cc_final: 0.7987 (ttt) REVERT: I 158 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6631 (mm-30) REVERT: I 167 ARG cc_start: 0.8931 (OUTLIER) cc_final: 0.8361 (ttt90) REVERT: J 63 ARG cc_start: 0.8128 (mtp85) cc_final: 0.7163 (mmm160) REVERT: J 73 MET cc_start: 0.8590 (ptt) cc_final: 0.8378 (ptm) REVERT: J 77 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7566 (mm-30) REVERT: J 139 ARG cc_start: 0.7048 (mtt90) cc_final: 0.6670 (mtt-85) REVERT: J 158 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6474 (mm-30) REVERT: J 163 VAL cc_start: 0.9190 (OUTLIER) cc_final: 0.8902 (t) REVERT: J 167 ARG cc_start: 0.8930 (OUTLIER) cc_final: 0.8394 (ttt180) REVERT: K 77 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7356 (mm-30) REVERT: K 106 GLU cc_start: 0.8192 (pm20) cc_final: 0.7854 (pm20) REVERT: K 108 CYS cc_start: 0.8099 (m) cc_final: 0.7771 (m) REVERT: K 129 ASP cc_start: 0.8121 (m-30) cc_final: 0.7490 (m-30) REVERT: K 131 THR cc_start: 0.8172 (m) cc_final: 0.7747 (m) REVERT: K 163 VAL cc_start: 0.9219 (OUTLIER) cc_final: 0.8688 (t) REVERT: K 167 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.8434 (ttt180) REVERT: L 60 TYR cc_start: 0.9091 (p90) cc_final: 0.8839 (p90) REVERT: L 63 ARG cc_start: 0.8220 (mtp85) cc_final: 0.7986 (mmm-85) REVERT: L 66 MET cc_start: 0.8472 (tpt) cc_final: 0.8115 (tpt) REVERT: L 69 CYS cc_start: 0.8189 (t) cc_final: 0.7800 (t) REVERT: L 77 GLU cc_start: 0.7927 (mm-30) cc_final: 0.7573 (mm-30) REVERT: L 111 MET cc_start: 0.8326 (ttp) cc_final: 0.7872 (ttt) REVERT: L 154 MET cc_start: 0.8580 (ptp) cc_final: 0.8198 (mtm) REVERT: L 158 GLU cc_start: 0.6825 (mm-30) cc_final: 0.6600 (mm-30) REVERT: L 167 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8712 (ttt180) REVERT: M 77 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7301 (mm-30) REVERT: M 108 CYS cc_start: 0.8123 (m) cc_final: 0.7825 (m) REVERT: M 129 ASP cc_start: 0.8308 (m-30) cc_final: 0.7409 (m-30) REVERT: M 163 VAL cc_start: 0.9323 (OUTLIER) cc_final: 0.8780 (t) REVERT: M 167 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.8499 (ttt180) REVERT: N 60 TYR cc_start: 0.9083 (p90) cc_final: 0.8749 (p90) REVERT: N 63 ARG cc_start: 0.8288 (mtp85) cc_final: 0.8064 (mmm-85) REVERT: N 66 MET cc_start: 0.8581 (tpt) cc_final: 0.8245 (tpt) REVERT: N 69 CYS cc_start: 0.8334 (t) cc_final: 0.7801 (t) REVERT: N 77 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7532 (mm-30) REVERT: N 111 MET cc_start: 0.8330 (ttp) cc_final: 0.7780 (ttp) REVERT: N 154 MET cc_start: 0.8538 (ptp) cc_final: 0.8194 (mtm) REVERT: N 167 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8637 (ttt180) REVERT: O 77 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7571 (mm-30) REVERT: O 106 GLU cc_start: 0.8119 (pm20) cc_final: 0.7807 (pm20) REVERT: O 108 CYS cc_start: 0.8126 (m) cc_final: 0.7768 (m) REVERT: O 109 GLN cc_start: 0.8583 (tt0) cc_final: 0.8164 (tt0) REVERT: O 129 ASP cc_start: 0.8297 (m-30) cc_final: 0.7856 (m-30) REVERT: O 163 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8695 (t) REVERT: O 167 ARG cc_start: 0.8817 (OUTLIER) cc_final: 0.8482 (ttt180) REVERT: P 63 ARG cc_start: 0.8131 (mtp85) cc_final: 0.7167 (mmm160) REVERT: P 106 GLU cc_start: 0.8150 (pm20) cc_final: 0.7758 (pm20) REVERT: P 111 MET cc_start: 0.8239 (ttp) cc_final: 0.7954 (ttt) REVERT: P 158 GLU cc_start: 0.6888 (mm-30) cc_final: 0.6660 (mm-30) REVERT: P 167 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8392 (ttt90) REVERT: Q 77 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7571 (mm-30) REVERT: Q 106 GLU cc_start: 0.8119 (pm20) cc_final: 0.7807 (pm20) REVERT: Q 108 CYS cc_start: 0.8126 (m) cc_final: 0.7768 (m) REVERT: Q 109 GLN cc_start: 0.8583 (tt0) cc_final: 0.8163 (tt0) REVERT: Q 129 ASP cc_start: 0.8297 (m-30) cc_final: 0.7856 (m-30) REVERT: Q 163 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8695 (t) REVERT: Q 167 ARG cc_start: 0.8817 (OUTLIER) cc_final: 0.8482 (ttt180) REVERT: R 60 TYR cc_start: 0.9073 (p90) cc_final: 0.8792 (p90) REVERT: R 63 ARG cc_start: 0.8229 (mtp85) cc_final: 0.7998 (mmm-85) REVERT: R 69 CYS cc_start: 0.8395 (t) cc_final: 0.7840 (t) REVERT: R 77 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7569 (mm-30) REVERT: R 154 MET cc_start: 0.8615 (ptp) cc_final: 0.8123 (mtm) REVERT: R 158 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6612 (mm-30) REVERT: R 167 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8597 (ttt180) REVERT: S 63 ARG cc_start: 0.8044 (mtp85) cc_final: 0.7058 (mmm160) REVERT: S 73 MET cc_start: 0.8646 (ptt) cc_final: 0.8399 (ptm) REVERT: S 77 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7570 (mm-30) REVERT: S 158 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6572 (mm-30) REVERT: S 163 VAL cc_start: 0.9179 (OUTLIER) cc_final: 0.8905 (t) REVERT: S 167 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8384 (ttt180) REVERT: T 63 ARG cc_start: 0.8134 (mtp85) cc_final: 0.7216 (mmm160) REVERT: T 77 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7585 (mm-30) REVERT: T 139 ARG cc_start: 0.6944 (mtt90) cc_final: 0.6674 (mtt180) REVERT: T 158 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6324 (mm-30) REVERT: T 163 VAL cc_start: 0.9122 (OUTLIER) cc_final: 0.8819 (t) REVERT: T 167 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8437 (ttt180) REVERT: U 77 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7356 (mm-30) REVERT: U 106 GLU cc_start: 0.8192 (pm20) cc_final: 0.7854 (pm20) REVERT: U 108 CYS cc_start: 0.8099 (m) cc_final: 0.7771 (m) REVERT: U 129 ASP cc_start: 0.8121 (m-30) cc_final: 0.7489 (m-30) REVERT: U 131 THR cc_start: 0.8172 (m) cc_final: 0.7747 (m) REVERT: U 163 VAL cc_start: 0.9219 (OUTLIER) cc_final: 0.8688 (t) REVERT: U 167 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.8434 (ttt180) REVERT: V 60 TYR cc_start: 0.9083 (p90) cc_final: 0.8749 (p90) REVERT: V 63 ARG cc_start: 0.8288 (mtp85) cc_final: 0.8064 (mmm-85) REVERT: V 66 MET cc_start: 0.8581 (tpt) cc_final: 0.8244 (tpt) REVERT: V 69 CYS cc_start: 0.8334 (t) cc_final: 0.7801 (t) REVERT: V 77 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7532 (mm-30) REVERT: V 111 MET cc_start: 0.8330 (ttp) cc_final: 0.7780 (ttp) REVERT: V 154 MET cc_start: 0.8538 (ptp) cc_final: 0.8194 (mtm) REVERT: V 167 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8637 (ttt180) REVERT: W 63 ARG cc_start: 0.8131 (mtp85) cc_final: 0.7167 (mmm160) REVERT: W 77 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7405 (mm-30) REVERT: W 106 GLU cc_start: 0.8150 (pm20) cc_final: 0.7759 (pm20) REVERT: W 111 MET cc_start: 0.8239 (ttp) cc_final: 0.7954 (ttt) REVERT: W 158 GLU cc_start: 0.6888 (mm-30) cc_final: 0.6653 (mm-30) REVERT: W 167 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8392 (ttt90) REVERT: X 63 ARG cc_start: 0.8063 (mtp85) cc_final: 0.7052 (mmm160) REVERT: X 106 GLU cc_start: 0.8223 (pm20) cc_final: 0.7889 (pm20) REVERT: X 111 MET cc_start: 0.8296 (ttp) cc_final: 0.7945 (ttt) REVERT: X 167 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.8424 (ttt180) REVERT: Y 63 ARG cc_start: 0.8128 (mtp85) cc_final: 0.7163 (mmm160) REVERT: Y 73 MET cc_start: 0.8590 (ptt) cc_final: 0.8376 (ptm) REVERT: Y 77 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7565 (mm-30) REVERT: Y 139 ARG cc_start: 0.7048 (mtt90) cc_final: 0.6670 (mtt-85) REVERT: Y 158 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6474 (mm-30) REVERT: Y 163 VAL cc_start: 0.9190 (OUTLIER) cc_final: 0.8904 (t) REVERT: Y 167 ARG cc_start: 0.8930 (OUTLIER) cc_final: 0.8394 (ttt180) REVERT: Z 50 GLU cc_start: 0.7597 (tt0) cc_final: 0.7370 (tt0) REVERT: Z 72 ARG cc_start: 0.8188 (ttm170) cc_final: 0.7862 (ttm-80) REVERT: Z 73 MET cc_start: 0.8678 (ptt) cc_final: 0.8438 (ptm) REVERT: Z 77 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7745 (mm-30) REVERT: Z 78 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8543 (pt) REVERT: Z 102 LEU cc_start: 0.8064 (mt) cc_final: 0.7864 (mt) REVERT: Z 111 MET cc_start: 0.8301 (ttp) cc_final: 0.8053 (ttt) REVERT: Z 163 VAL cc_start: 0.9141 (OUTLIER) cc_final: 0.8629 (t) REVERT: Z 167 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8589 (ttt180) REVERT: 0 50 GLU cc_start: 0.7623 (tt0) cc_final: 0.7346 (tt0) REVERT: 0 73 MET cc_start: 0.8803 (ptt) cc_final: 0.8562 (ptm) REVERT: 0 77 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7721 (mm-30) REVERT: 0 78 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8595 (pt) REVERT: 0 102 LEU cc_start: 0.8032 (mt) cc_final: 0.7826 (mt) REVERT: 0 106 GLU cc_start: 0.8020 (pm20) cc_final: 0.7794 (pm20) REVERT: 0 111 MET cc_start: 0.8353 (ttp) cc_final: 0.8043 (ttt) REVERT: 0 158 GLU cc_start: 0.6769 (mm-30) cc_final: 0.6565 (mm-30) REVERT: 0 167 ARG cc_start: 0.8866 (OUTLIER) cc_final: 0.8570 (ttt180) REVERT: 1 63 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7855 (mmm-85) REVERT: 1 73 MET cc_start: 0.8745 (ptt) cc_final: 0.8498 (ptm) REVERT: 1 78 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8569 (pt) REVERT: 1 129 ASP cc_start: 0.8224 (m-30) cc_final: 0.7605 (p0) REVERT: 1 167 ARG cc_start: 0.8867 (OUTLIER) cc_final: 0.8506 (ttt180) REVERT: 2 50 GLU cc_start: 0.7623 (tt0) cc_final: 0.7346 (tt0) REVERT: 2 73 MET cc_start: 0.8803 (ptt) cc_final: 0.8562 (ptm) REVERT: 2 77 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7721 (mm-30) REVERT: 2 78 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8595 (pt) REVERT: 2 102 LEU cc_start: 0.8032 (mt) cc_final: 0.7825 (mt) REVERT: 2 106 GLU cc_start: 0.8020 (pm20) cc_final: 0.7796 (pm20) REVERT: 2 111 MET cc_start: 0.8353 (ttp) cc_final: 0.8043 (ttt) REVERT: 2 158 GLU cc_start: 0.6769 (mm-30) cc_final: 0.6566 (mm-30) REVERT: 2 167 ARG cc_start: 0.8866 (OUTLIER) cc_final: 0.8570 (ttt180) REVERT: 3 63 ARG cc_start: 0.8037 (mtp85) cc_final: 0.7792 (mmm-85) REVERT: 3 72 ARG cc_start: 0.8072 (ttm170) cc_final: 0.7782 (ttm-80) REVERT: 3 77 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7302 (mm-30) REVERT: 3 106 GLU cc_start: 0.8045 (pm20) cc_final: 0.7747 (pm20) REVERT: 3 108 CYS cc_start: 0.7979 (m) cc_final: 0.7678 (m) REVERT: 3 129 ASP cc_start: 0.8204 (m-30) cc_final: 0.7535 (m-30) REVERT: 3 163 VAL cc_start: 0.9220 (OUTLIER) cc_final: 0.8690 (t) REVERT: 3 167 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.8436 (ttt180) REVERT: 4 63 ARG cc_start: 0.8110 (mtp85) cc_final: 0.7104 (mmm160) REVERT: 4 106 GLU cc_start: 0.8272 (pm20) cc_final: 0.7846 (pm20) REVERT: 4 111 MET cc_start: 0.8300 (ttp) cc_final: 0.7971 (ttt) REVERT: 4 167 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8310 (ttt180) REVERT: 5 63 ARG cc_start: 0.8128 (mtp85) cc_final: 0.7163 (mmm160) REVERT: 5 73 MET cc_start: 0.8590 (ptt) cc_final: 0.8376 (ptm) REVERT: 5 77 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7565 (mm-30) REVERT: 5 139 ARG cc_start: 0.7048 (mtt90) cc_final: 0.6671 (mtt-85) REVERT: 5 158 GLU cc_start: 0.6884 (mm-30) cc_final: 0.6475 (mm-30) REVERT: 5 163 VAL cc_start: 0.9190 (OUTLIER) cc_final: 0.8904 (t) REVERT: 5 167 ARG cc_start: 0.8930 (OUTLIER) cc_final: 0.8394 (ttt180) REVERT: 6 60 TYR cc_start: 0.9073 (p90) cc_final: 0.8792 (p90) REVERT: 6 63 ARG cc_start: 0.8229 (mtp85) cc_final: 0.7998 (mmm-85) REVERT: 6 69 CYS cc_start: 0.8395 (t) cc_final: 0.7839 (t) REVERT: 6 77 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7569 (mm-30) REVERT: 6 154 MET cc_start: 0.8615 (ptp) cc_final: 0.8123 (mtm) REVERT: 6 158 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6612 (mm-30) REVERT: 6 167 ARG cc_start: 0.8887 (OUTLIER) cc_final: 0.8596 (ttt180) REVERT: 7 63 ARG cc_start: 0.8037 (mtp85) cc_final: 0.7793 (mmm-85) REVERT: 7 72 ARG cc_start: 0.8072 (ttm170) cc_final: 0.7783 (ttm-80) REVERT: 7 77 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7370 (mm-30) REVERT: 7 106 GLU cc_start: 0.8045 (pm20) cc_final: 0.7748 (pm20) REVERT: 7 108 CYS cc_start: 0.7979 (m) cc_final: 0.7679 (m) REVERT: 7 129 ASP cc_start: 0.8204 (m-30) cc_final: 0.7536 (m-30) REVERT: 7 163 VAL cc_start: 0.9220 (OUTLIER) cc_final: 0.8690 (t) REVERT: 7 167 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.8436 (ttt180) REVERT: 8 60 TYR cc_start: 0.9112 (p90) cc_final: 0.8885 (p90) REVERT: 8 66 MET cc_start: 0.8459 (tpt) cc_final: 0.8202 (tpt) REVERT: 8 69 CYS cc_start: 0.8264 (t) cc_final: 0.7698 (t) REVERT: 8 72 ARG cc_start: 0.8019 (ttm170) cc_final: 0.7232 (ttm-80) REVERT: 8 77 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7573 (mm-30) REVERT: 8 80 ASN cc_start: 0.8453 (t0) cc_final: 0.8216 (t0) REVERT: 8 111 MET cc_start: 0.8295 (ttp) cc_final: 0.8077 (ttp) REVERT: 8 130 CYS cc_start: 0.7810 (m) cc_final: 0.7471 (m) REVERT: 8 154 MET cc_start: 0.8582 (ptp) cc_final: 0.8116 (mtm) REVERT: 8 158 GLU cc_start: 0.6851 (mm-30) cc_final: 0.6620 (mm-30) REVERT: 8 167 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8672 (ttt180) REVERT: 9 72 ARG cc_start: 0.8172 (ttm170) cc_final: 0.7816 (ttm-80) REVERT: 9 77 GLU cc_start: 0.7741 (mm-30) cc_final: 0.7356 (mm-30) REVERT: 9 106 GLU cc_start: 0.8192 (pm20) cc_final: 0.7854 (pm20) REVERT: 9 108 CYS cc_start: 0.8099 (m) cc_final: 0.7771 (m) REVERT: 9 129 ASP cc_start: 0.8121 (m-30) cc_final: 0.7492 (m-30) REVERT: 9 163 VAL cc_start: 0.9219 (OUTLIER) cc_final: 0.8692 (t) REVERT: 9 167 ARG cc_start: 0.8760 (OUTLIER) cc_final: 0.8435 (ttt180) REVERT: a 63 ARG cc_start: 0.8044 (mtp85) cc_final: 0.7058 (mmm160) REVERT: a 73 MET cc_start: 0.8646 (ptt) cc_final: 0.8399 (ptm) REVERT: a 77 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7571 (mm-30) REVERT: a 158 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6572 (mm-30) REVERT: a 163 VAL cc_start: 0.9179 (OUTLIER) cc_final: 0.8905 (t) REVERT: a 167 ARG cc_start: 0.8926 (OUTLIER) cc_final: 0.8383 (ttt180) REVERT: b 63 ARG cc_start: 0.8110 (mtp85) cc_final: 0.7104 (mmm160) REVERT: b 106 GLU cc_start: 0.8272 (pm20) cc_final: 0.7846 (pm20) REVERT: b 111 MET cc_start: 0.8300 (ttp) cc_final: 0.7970 (ttt) REVERT: b 167 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8309 (ttt180) REVERT: c 60 TYR cc_start: 0.9112 (p90) cc_final: 0.8885 (p90) REVERT: c 66 MET cc_start: 0.8459 (tpt) cc_final: 0.8202 (tpt) REVERT: c 69 CYS cc_start: 0.8264 (t) cc_final: 0.7698 (t) REVERT: c 72 ARG cc_start: 0.8019 (ttm170) cc_final: 0.7232 (ttm-80) REVERT: c 77 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7573 (mm-30) REVERT: c 80 ASN cc_start: 0.8453 (t0) cc_final: 0.8216 (t0) REVERT: c 111 MET cc_start: 0.8295 (ttp) cc_final: 0.8077 (ttp) REVERT: c 130 CYS cc_start: 0.7810 (m) cc_final: 0.7471 (m) REVERT: c 154 MET cc_start: 0.8582 (ptp) cc_final: 0.8116 (mtm) REVERT: c 158 GLU cc_start: 0.6851 (mm-30) cc_final: 0.6620 (mm-30) REVERT: c 167 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8672 (ttt180) REVERT: d 50 GLU cc_start: 0.7597 (tt0) cc_final: 0.7370 (tt0) REVERT: d 72 ARG cc_start: 0.8188 (ttm170) cc_final: 0.7862 (ttm-80) REVERT: d 73 MET cc_start: 0.8678 (ptt) cc_final: 0.8438 (ptm) REVERT: d 77 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7745 (mm-30) REVERT: d 78 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8543 (pt) REVERT: d 102 LEU cc_start: 0.8064 (mt) cc_final: 0.7864 (mt) REVERT: d 111 MET cc_start: 0.8301 (ttp) cc_final: 0.8053 (ttt) REVERT: d 163 VAL cc_start: 0.9141 (OUTLIER) cc_final: 0.8629 (t) REVERT: d 167 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8589 (ttt180) REVERT: e 63 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7854 (mmm-85) REVERT: e 73 MET cc_start: 0.8745 (ptt) cc_final: 0.8498 (ptm) REVERT: e 78 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8569 (pt) REVERT: e 129 ASP cc_start: 0.8224 (m-30) cc_final: 0.7605 (p0) REVERT: e 167 ARG cc_start: 0.8867 (OUTLIER) cc_final: 0.8506 (ttt180) REVERT: f 50 GLU cc_start: 0.7633 (tt0) cc_final: 0.7370 (tt0) REVERT: f 73 MET cc_start: 0.8710 (ptt) cc_final: 0.8508 (ptm) REVERT: f 77 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7647 (mm-30) REVERT: f 78 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8673 (pt) REVERT: f 102 LEU cc_start: 0.8077 (mt) cc_final: 0.7871 (mt) REVERT: f 111 MET cc_start: 0.8307 (ttp) cc_final: 0.8068 (ttt) REVERT: f 129 ASP cc_start: 0.8269 (m-30) cc_final: 0.7075 (m-30) REVERT: f 167 ARG cc_start: 0.8824 (OUTLIER) cc_final: 0.8419 (ttt180) REVERT: g 50 GLU cc_start: 0.7633 (tt0) cc_final: 0.7370 (tt0) REVERT: g 73 MET cc_start: 0.8710 (ptt) cc_final: 0.8509 (ptm) REVERT: g 77 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7647 (mm-30) REVERT: g 78 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8673 (pt) REVERT: g 102 LEU cc_start: 0.8077 (mt) cc_final: 0.7870 (mt) REVERT: g 111 MET cc_start: 0.8307 (ttp) cc_final: 0.8068 (ttt) REVERT: g 129 ASP cc_start: 0.8269 (m-30) cc_final: 0.7075 (m-30) REVERT: g 167 ARG cc_start: 0.8824 (OUTLIER) cc_final: 0.8419 (ttt180) REVERT: h 63 ARG cc_start: 0.8063 (mtp85) cc_final: 0.7052 (mmm160) REVERT: h 106 GLU cc_start: 0.8223 (pm20) cc_final: 0.7889 (pm20) REVERT: h 111 MET cc_start: 0.8296 (ttp) cc_final: 0.7945 (ttt) REVERT: h 158 GLU cc_start: 0.6720 (mm-30) cc_final: 0.6519 (mm-30) REVERT: h 167 ARG cc_start: 0.8956 (OUTLIER) cc_final: 0.8425 (ttt180) REVERT: i 63 ARG cc_start: 0.8134 (mtp85) cc_final: 0.7216 (mmm160) REVERT: i 73 MET cc_start: 0.8595 (ptt) cc_final: 0.8395 (ptm) REVERT: i 77 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7585 (mm-30) REVERT: i 139 ARG cc_start: 0.6944 (mtt90) cc_final: 0.6673 (mtt180) REVERT: i 158 GLU cc_start: 0.6897 (mm-30) cc_final: 0.6325 (mm-30) REVERT: i 163 VAL cc_start: 0.9122 (OUTLIER) cc_final: 0.8819 (t) REVERT: i 167 ARG cc_start: 0.8920 (OUTLIER) cc_final: 0.8437 (ttt180) REVERT: j 63 ARG cc_start: 0.8122 (mtp85) cc_final: 0.7287 (mmm-85) REVERT: j 73 MET cc_start: 0.8737 (ptt) cc_final: 0.8460 (ptm) REVERT: j 77 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7564 (mm-30) REVERT: j 163 VAL cc_start: 0.9161 (OUTLIER) cc_final: 0.8858 (t) REVERT: j 167 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8372 (ttt180) REVERT: k 63 ARG cc_start: 0.8110 (mtp85) cc_final: 0.7104 (mmm160) REVERT: k 106 GLU cc_start: 0.8272 (pm20) cc_final: 0.7846 (pm20) REVERT: k 111 MET cc_start: 0.8300 (ttp) cc_final: 0.7971 (ttt) REVERT: k 167 ARG cc_start: 0.8916 (OUTLIER) cc_final: 0.8309 (ttt180) REVERT: l 63 ARG cc_start: 0.8131 (mtp85) cc_final: 0.7167 (mmm160) REVERT: l 77 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7405 (mm-30) REVERT: l 106 GLU cc_start: 0.8150 (pm20) cc_final: 0.7759 (pm20) REVERT: l 111 MET cc_start: 0.8239 (ttp) cc_final: 0.7954 (ttt) REVERT: l 158 GLU cc_start: 0.6888 (mm-30) cc_final: 0.6654 (mm-30) REVERT: l 167 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8392 (ttt90) REVERT: m 63 ARG cc_start: 0.8122 (mtp85) cc_final: 0.7287 (mmm-85) REVERT: m 73 MET cc_start: 0.8737 (ptt) cc_final: 0.8461 (ptm) REVERT: m 77 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7565 (mm-30) REVERT: m 163 VAL cc_start: 0.9161 (OUTLIER) cc_final: 0.8857 (t) REVERT: m 167 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8372 (ttt180) REVERT: n 63 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7855 (mmm-85) REVERT: n 73 MET cc_start: 0.8745 (ptt) cc_final: 0.8498 (ptm) REVERT: n 77 GLU cc_start: 0.8083 (mm-30) cc_final: 0.7651 (mm-30) REVERT: n 78 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8565 (pt) REVERT: n 129 ASP cc_start: 0.8224 (m-30) cc_final: 0.7604 (p0) REVERT: n 167 ARG cc_start: 0.8867 (OUTLIER) cc_final: 0.8506 (ttt180) REVERT: o 60 TYR cc_start: 0.9112 (p90) cc_final: 0.8885 (p90) REVERT: o 66 MET cc_start: 0.8459 (tpt) cc_final: 0.8202 (tpt) REVERT: o 69 CYS cc_start: 0.8264 (t) cc_final: 0.7698 (t) REVERT: o 72 ARG cc_start: 0.8019 (ttm170) cc_final: 0.7232 (ttm-80) REVERT: o 77 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7573 (mm-30) REVERT: o 80 ASN cc_start: 0.8453 (t0) cc_final: 0.8216 (t0) REVERT: o 111 MET cc_start: 0.8295 (ttp) cc_final: 0.8077 (ttp) REVERT: o 130 CYS cc_start: 0.7810 (m) cc_final: 0.7471 (m) REVERT: o 154 MET cc_start: 0.8582 (ptp) cc_final: 0.8116 (mtm) REVERT: o 158 GLU cc_start: 0.6851 (mm-30) cc_final: 0.6620 (mm-30) REVERT: o 167 ARG cc_start: 0.8947 (OUTLIER) cc_final: 0.8672 (ttt180) REVERT: p 77 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7571 (mm-30) REVERT: p 106 GLU cc_start: 0.8119 (pm20) cc_final: 0.7807 (pm20) REVERT: p 108 CYS cc_start: 0.8126 (m) cc_final: 0.7768 (m) REVERT: p 109 GLN cc_start: 0.8583 (tt0) cc_final: 0.8163 (tt0) REVERT: p 129 ASP cc_start: 0.8297 (m-30) cc_final: 0.7855 (m-30) REVERT: p 163 VAL cc_start: 0.9260 (OUTLIER) cc_final: 0.8695 (t) REVERT: p 167 ARG cc_start: 0.8817 (OUTLIER) cc_final: 0.8482 (ttt180) REVERT: q 60 TYR cc_start: 0.9083 (p90) cc_final: 0.8748 (p90) REVERT: q 63 ARG cc_start: 0.8288 (mtp85) cc_final: 0.8064 (mmm-85) REVERT: q 66 MET cc_start: 0.8581 (tpt) cc_final: 0.8245 (tpt) REVERT: q 69 CYS cc_start: 0.8334 (t) cc_final: 0.7801 (t) REVERT: q 77 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7532 (mm-30) REVERT: q 111 MET cc_start: 0.8330 (ttp) cc_final: 0.7780 (ttp) REVERT: q 154 MET cc_start: 0.8538 (ptp) cc_final: 0.8194 (mtm) REVERT: q 167 ARG cc_start: 0.8942 (OUTLIER) cc_final: 0.8637 (ttt180) REVERT: r 77 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7301 (mm-30) REVERT: r 108 CYS cc_start: 0.8123 (m) cc_final: 0.7824 (m) REVERT: r 129 ASP cc_start: 0.8308 (m-30) cc_final: 0.7409 (m-30) REVERT: r 163 VAL cc_start: 0.9323 (OUTLIER) cc_final: 0.8780 (t) REVERT: r 167 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.8499 (ttt180) REVERT: s 50 GLU cc_start: 0.7597 (tt0) cc_final: 0.7370 (tt0) REVERT: s 73 MET cc_start: 0.8678 (ptt) cc_final: 0.8439 (ptm) REVERT: s 77 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7745 (mm-30) REVERT: s 78 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8542 (pt) REVERT: s 102 LEU cc_start: 0.8064 (mt) cc_final: 0.7864 (mt) REVERT: s 111 MET cc_start: 0.8301 (ttp) cc_final: 0.8054 (ttt) REVERT: s 163 VAL cc_start: 0.9141 (OUTLIER) cc_final: 0.8627 (t) REVERT: s 167 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8589 (ttt180) REVERT: t 50 GLU cc_start: 0.7623 (tt0) cc_final: 0.7346 (tt0) REVERT: t 73 MET cc_start: 0.8803 (ptt) cc_final: 0.8562 (ptm) REVERT: t 77 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7721 (mm-30) REVERT: t 78 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8595 (pt) REVERT: t 102 LEU cc_start: 0.8032 (mt) cc_final: 0.7825 (mt) REVERT: t 106 GLU cc_start: 0.8020 (pm20) cc_final: 0.7795 (pm20) REVERT: t 111 MET cc_start: 0.8353 (ttp) cc_final: 0.8043 (ttt) REVERT: t 158 GLU cc_start: 0.6769 (mm-30) cc_final: 0.6565 (mm-30) REVERT: t 167 ARG cc_start: 0.8866 (OUTLIER) cc_final: 0.8570 (ttt180) REVERT: u 63 ARG cc_start: 0.8035 (mtp85) cc_final: 0.7095 (mmm160) REVERT: u 106 GLU cc_start: 0.8225 (pm20) cc_final: 0.7792 (pm20) REVERT: u 111 MET cc_start: 0.8352 (ttp) cc_final: 0.7987 (ttt) REVERT: u 158 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6630 (mm-30) REVERT: u 167 ARG cc_start: 0.8931 (OUTLIER) cc_final: 0.8361 (ttt90) REVERT: v 63 ARG cc_start: 0.8122 (mtp85) cc_final: 0.7287 (mmm-85) REVERT: v 73 MET cc_start: 0.8737 (ptt) cc_final: 0.8461 (ptm) REVERT: v 77 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7565 (mm-30) REVERT: v 163 VAL cc_start: 0.9161 (OUTLIER) cc_final: 0.8857 (t) REVERT: v 167 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8373 (ttt180) REVERT: w 60 TYR cc_start: 0.9091 (p90) cc_final: 0.8839 (p90) REVERT: w 63 ARG cc_start: 0.8220 (mtp85) cc_final: 0.7986 (mmm-85) REVERT: w 66 MET cc_start: 0.8472 (tpt) cc_final: 0.8115 (tpt) REVERT: w 69 CYS cc_start: 0.8189 (t) cc_final: 0.7800 (t) REVERT: w 77 GLU cc_start: 0.7927 (mm-30) cc_final: 0.7573 (mm-30) REVERT: w 111 MET cc_start: 0.8326 (ttp) cc_final: 0.7872 (ttt) REVERT: w 154 MET cc_start: 0.8580 (ptp) cc_final: 0.8198 (mtm) REVERT: w 158 GLU cc_start: 0.6825 (mm-30) cc_final: 0.6600 (mm-30) REVERT: w 167 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8712 (ttt180) REVERT: x 63 ARG cc_start: 0.8037 (mtp85) cc_final: 0.7793 (mmm-85) REVERT: x 72 ARG cc_start: 0.8072 (ttm170) cc_final: 0.7782 (ttm-80) REVERT: x 77 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7302 (mm-30) REVERT: x 106 GLU cc_start: 0.8045 (pm20) cc_final: 0.7748 (pm20) REVERT: x 108 CYS cc_start: 0.7979 (m) cc_final: 0.7678 (m) REVERT: x 129 ASP cc_start: 0.8204 (m-30) cc_final: 0.7534 (m-30) REVERT: x 163 VAL cc_start: 0.9220 (OUTLIER) cc_final: 0.8690 (t) REVERT: x 167 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.8436 (ttt180) outliers start: 840 outliers final: 240 residues processed: 3486 average time/residue: 0.7011 time to fit residues: 4078.6554 Evaluate side-chains 2641 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 2302 time to evaluate : 6.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 133 SER Chi-restraints excluded: chain A residue 167 ARG Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 133 SER Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 167 ARG Chi-restraints excluded: chain C residue 28 VAL Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 133 SER Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain D residue 28 VAL Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 133 SER Chi-restraints excluded: chain D residue 163 VAL Chi-restraints excluded: chain D residue 167 ARG Chi-restraints excluded: chain E residue 28 VAL Chi-restraints excluded: chain E residue 33 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 133 SER Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 167 ARG Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 133 SER Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 167 ARG Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 133 SER Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 167 ARG Chi-restraints excluded: chain H residue 28 VAL Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 133 SER Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 167 ARG Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 133 SER Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 167 ARG Chi-restraints excluded: chain J residue 28 VAL Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 133 SER Chi-restraints excluded: chain J residue 163 VAL Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 71 LEU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 133 SER Chi-restraints excluded: chain K residue 163 VAL Chi-restraints excluded: chain K residue 167 ARG Chi-restraints excluded: chain L residue 28 VAL Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 133 SER Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 167 ARG Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 133 SER Chi-restraints excluded: chain M residue 163 VAL Chi-restraints excluded: chain M residue 167 ARG Chi-restraints excluded: chain N residue 28 VAL Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 71 LEU Chi-restraints excluded: chain N residue 133 SER Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain N residue 167 ARG Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 133 SER Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain O residue 167 ARG Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 133 SER Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 167 ARG Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 133 SER Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain Q residue 167 ARG Chi-restraints excluded: chain R residue 28 VAL Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 46 VAL Chi-restraints excluded: chain R residue 71 LEU Chi-restraints excluded: chain R residue 133 SER Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain R residue 167 ARG Chi-restraints excluded: chain S residue 28 VAL Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 71 LEU Chi-restraints excluded: chain S residue 133 SER Chi-restraints excluded: chain S residue 163 VAL Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain T residue 28 VAL Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 71 LEU Chi-restraints excluded: chain T residue 133 SER Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 167 ARG Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 133 SER Chi-restraints excluded: chain U residue 163 VAL Chi-restraints excluded: chain U residue 167 ARG Chi-restraints excluded: chain V residue 28 VAL Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 71 LEU Chi-restraints excluded: chain V residue 133 SER Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 167 ARG Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 133 SER Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 167 ARG Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 133 SER Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 167 ARG Chi-restraints excluded: chain Y residue 28 VAL Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 133 SER Chi-restraints excluded: chain Y residue 163 VAL Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Z residue 71 LEU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 133 SER Chi-restraints excluded: chain Z residue 163 VAL Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 78 LEU Chi-restraints excluded: chain 0 residue 133 SER Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 133 SER Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 78 LEU Chi-restraints excluded: chain 2 residue 133 SER Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 46 VAL Chi-restraints excluded: chain 3 residue 71 LEU Chi-restraints excluded: chain 3 residue 78 LEU Chi-restraints excluded: chain 3 residue 133 SER Chi-restraints excluded: chain 3 residue 163 VAL Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 133 SER Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 28 VAL Chi-restraints excluded: chain 5 residue 33 VAL Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 133 SER Chi-restraints excluded: chain 5 residue 163 VAL Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 6 residue 28 VAL Chi-restraints excluded: chain 6 residue 33 VAL Chi-restraints excluded: chain 6 residue 46 VAL Chi-restraints excluded: chain 6 residue 71 LEU Chi-restraints excluded: chain 6 residue 133 SER Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 6 residue 167 ARG Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 46 VAL Chi-restraints excluded: chain 7 residue 71 LEU Chi-restraints excluded: chain 7 residue 78 LEU Chi-restraints excluded: chain 7 residue 133 SER Chi-restraints excluded: chain 7 residue 163 VAL Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 8 residue 28 VAL Chi-restraints excluded: chain 8 residue 33 VAL Chi-restraints excluded: chain 8 residue 46 VAL Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 8 residue 133 SER Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 8 residue 167 ARG Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 46 VAL Chi-restraints excluded: chain 9 residue 71 LEU Chi-restraints excluded: chain 9 residue 78 LEU Chi-restraints excluded: chain 9 residue 133 SER Chi-restraints excluded: chain 9 residue 163 VAL Chi-restraints excluded: chain 9 residue 167 ARG Chi-restraints excluded: chain a residue 28 VAL Chi-restraints excluded: chain a residue 33 VAL Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 133 SER Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 133 SER Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 133 SER Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain c residue 167 ARG Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 133 SER Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 71 LEU Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 133 SER Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain f residue 71 LEU Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 133 SER Chi-restraints excluded: chain f residue 167 ARG Chi-restraints excluded: chain g residue 71 LEU Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 133 SER Chi-restraints excluded: chain g residue 167 ARG Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 133 SER Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 167 ARG Chi-restraints excluded: chain i residue 28 VAL Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 133 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 167 ARG Chi-restraints excluded: chain j residue 28 VAL Chi-restraints excluded: chain j residue 33 VAL Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 133 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 133 SER Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 133 SER Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 167 ARG Chi-restraints excluded: chain m residue 28 VAL Chi-restraints excluded: chain m residue 33 VAL Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 133 SER Chi-restraints excluded: chain m residue 163 VAL Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 71 LEU Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 133 SER Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain o residue 28 VAL Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 46 VAL Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 133 SER Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain o residue 167 ARG Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 71 LEU Chi-restraints excluded: chain p residue 78 LEU Chi-restraints excluded: chain p residue 133 SER Chi-restraints excluded: chain p residue 163 VAL Chi-restraints excluded: chain p residue 167 ARG Chi-restraints excluded: chain q residue 28 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 46 VAL Chi-restraints excluded: chain q residue 71 LEU Chi-restraints excluded: chain q residue 133 SER Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 167 ARG Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 71 LEU Chi-restraints excluded: chain r residue 78 LEU Chi-restraints excluded: chain r residue 133 SER Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain r residue 167 ARG Chi-restraints excluded: chain s residue 71 LEU Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 133 SER Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain t residue 71 LEU Chi-restraints excluded: chain t residue 78 LEU Chi-restraints excluded: chain t residue 133 SER Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 133 SER Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 167 ARG Chi-restraints excluded: chain v residue 28 VAL Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 133 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 28 VAL Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 46 VAL Chi-restraints excluded: chain w residue 71 LEU Chi-restraints excluded: chain w residue 133 SER Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain w residue 167 ARG Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 78 LEU Chi-restraints excluded: chain x residue 133 SER Chi-restraints excluded: chain x residue 163 VAL Chi-restraints excluded: chain x residue 167 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 709 optimal weight: 7.9990 chunk 636 optimal weight: 0.0010 chunk 353 optimal weight: 1.9990 chunk 217 optimal weight: 0.8980 chunk 429 optimal weight: 4.9990 chunk 340 optimal weight: 1.9990 chunk 658 optimal weight: 9.9990 chunk 254 optimal weight: 0.4980 chunk 400 optimal weight: 0.9990 chunk 490 optimal weight: 6.9990 chunk 762 optimal weight: 5.9990 overall best weight: 0.8790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 148 GLN Y 148 GLN 5 148 GLN r 148 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7910 moved from start: 0.2284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 68220 Z= 0.193 Angle : 0.586 7.672 92160 Z= 0.304 Chirality : 0.048 0.155 11100 Planarity : 0.006 0.049 11400 Dihedral : 9.139 55.051 10023 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 16.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.14 % Favored : 90.86 % Rotamer: Outliers : 7.20 % Allowed : 18.10 % Favored : 74.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.24 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -2.22 (0.07), residues: 4140 loop : -2.00 (0.10), residues: 4500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP 3 93 HIS 0.004 0.001 HIS h 149 PHE 0.010 0.001 PHE o 134 TYR 0.013 0.002 TYR r 151 ARG 0.005 0.001 ARG D 59 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2962 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 549 poor density : 2413 time to evaluate : 7.280 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 50 GLU cc_start: 0.7452 (tt0) cc_final: 0.7185 (tt0) REVERT: A 70 THR cc_start: 0.8828 (p) cc_final: 0.8599 (t) REVERT: A 71 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8260 (pp) REVERT: A 78 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8579 (pt) REVERT: A 129 ASP cc_start: 0.8042 (OUTLIER) cc_final: 0.7420 (p0) REVERT: A 135 ASN cc_start: 0.8630 (m-40) cc_final: 0.8309 (m-40) REVERT: A 167 ARG cc_start: 0.8661 (OUTLIER) cc_final: 0.8412 (ttt180) REVERT: B 63 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7407 (mmm-85) REVERT: B 71 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8632 (pp) REVERT: B 129 ASP cc_start: 0.8120 (OUTLIER) cc_final: 0.7805 (m-30) REVERT: C 63 ARG cc_start: 0.7944 (mtp85) cc_final: 0.7096 (mmm-85) REVERT: C 69 CYS cc_start: 0.7515 (t) cc_final: 0.7143 (t) REVERT: C 77 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7370 (mm-30) REVERT: C 129 ASP cc_start: 0.7828 (m-30) cc_final: 0.7414 (m-30) REVERT: C 158 GLU cc_start: 0.6731 (mm-30) cc_final: 0.6205 (mm-30) REVERT: D 63 ARG cc_start: 0.7967 (mtp85) cc_final: 0.7036 (mmm160) REVERT: D 69 CYS cc_start: 0.7545 (t) cc_final: 0.7032 (t) REVERT: D 77 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7520 (mm-30) REVERT: D 129 ASP cc_start: 0.7790 (m-30) cc_final: 0.7499 (m-30) REVERT: D 148 GLN cc_start: 0.7970 (mt0) cc_final: 0.7707 (mt0) REVERT: D 167 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.8293 (ttt180) REVERT: E 63 ARG cc_start: 0.8136 (mtp85) cc_final: 0.7591 (mmm-85) REVERT: E 66 MET cc_start: 0.8374 (tpt) cc_final: 0.6067 (ttp) REVERT: E 74 ARG cc_start: 0.7969 (mmm160) cc_final: 0.7487 (mmm160) REVERT: E 77 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7352 (mm-30) REVERT: E 148 GLN cc_start: 0.8079 (mt0) cc_final: 0.7765 (mt0) REVERT: E 158 GLU cc_start: 0.6616 (mm-30) cc_final: 0.6333 (tm-30) REVERT: F 74 ARG cc_start: 0.7841 (mmm160) cc_final: 0.7485 (mmm160) REVERT: F 129 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7324 (m-30) REVERT: G 63 ARG cc_start: 0.8004 (mtp85) cc_final: 0.7380 (mmm-85) REVERT: G 71 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8674 (pp) REVERT: G 129 ASP cc_start: 0.8197 (OUTLIER) cc_final: 0.7671 (m-30) REVERT: H 60 TYR cc_start: 0.9064 (p90) cc_final: 0.8809 (p90) REVERT: H 63 ARG cc_start: 0.8172 (mtp85) cc_final: 0.7735 (mmm-85) REVERT: H 70 THR cc_start: 0.8992 (p) cc_final: 0.8789 (t) REVERT: H 82 LEU cc_start: 0.9373 (tp) cc_final: 0.9161 (tp) REVERT: I 63 ARG cc_start: 0.8004 (mtp85) cc_final: 0.7380 (mmm-85) REVERT: I 71 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8674 (pp) REVERT: I 129 ASP cc_start: 0.8196 (OUTLIER) cc_final: 0.7670 (m-30) REVERT: J 63 ARG cc_start: 0.7977 (mtp85) cc_final: 0.7100 (mmm160) REVERT: J 69 CYS cc_start: 0.7633 (t) cc_final: 0.7112 (t) REVERT: J 77 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7489 (mm-30) REVERT: J 129 ASP cc_start: 0.7727 (m-30) cc_final: 0.7273 (m-30) REVERT: K 63 ARG cc_start: 0.8469 (mmm-85) cc_final: 0.8260 (mmm-85) REVERT: K 74 ARG cc_start: 0.7746 (mmm160) cc_final: 0.7499 (mmm160) REVERT: K 108 CYS cc_start: 0.8117 (m) cc_final: 0.7913 (m) REVERT: K 115 ILE cc_start: 0.7655 (OUTLIER) cc_final: 0.7060 (tp) REVERT: K 131 THR cc_start: 0.8086 (m) cc_final: 0.7788 (m) REVERT: K 139 ARG cc_start: 0.6743 (mtt-85) cc_final: 0.6508 (mtt-85) REVERT: L 60 TYR cc_start: 0.9064 (p90) cc_final: 0.8809 (p90) REVERT: L 63 ARG cc_start: 0.8172 (mtp85) cc_final: 0.7735 (mmm-85) REVERT: L 77 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7206 (mm-30) REVERT: L 82 LEU cc_start: 0.9374 (tp) cc_final: 0.9162 (tp) REVERT: M 74 ARG cc_start: 0.7841 (mmm160) cc_final: 0.7484 (mmm160) REVERT: M 129 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7325 (m-30) REVERT: N 63 ARG cc_start: 0.8164 (mtp85) cc_final: 0.7755 (mmm-85) REVERT: N 74 ARG cc_start: 0.8021 (mmm160) cc_final: 0.7668 (mmm160) REVERT: N 82 LEU cc_start: 0.9379 (tp) cc_final: 0.9072 (tp) REVERT: N 154 MET cc_start: 0.8516 (ptp) cc_final: 0.8102 (mtm) REVERT: O 74 ARG cc_start: 0.7822 (mmm160) cc_final: 0.7472 (mmm160) REVERT: O 77 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7160 (mm-30) REVERT: O 129 ASP cc_start: 0.8182 (OUTLIER) cc_final: 0.7362 (m-30) REVERT: O 163 VAL cc_start: 0.8992 (OUTLIER) cc_final: 0.8783 (t) REVERT: P 63 ARG cc_start: 0.8052 (mtp85) cc_final: 0.7382 (mmm-85) REVERT: P 71 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8654 (pp) REVERT: P 139 ARG cc_start: 0.6891 (mtt-85) cc_final: 0.6667 (mtt-85) REVERT: Q 74 ARG cc_start: 0.7822 (mmm160) cc_final: 0.7472 (mmm160) REVERT: Q 77 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7160 (mm-30) REVERT: Q 129 ASP cc_start: 0.8181 (OUTLIER) cc_final: 0.7362 (m-30) REVERT: Q 163 VAL cc_start: 0.8992 (OUTLIER) cc_final: 0.8783 (t) REVERT: R 63 ARG cc_start: 0.8136 (mtp85) cc_final: 0.7591 (mmm-85) REVERT: R 66 MET cc_start: 0.8374 (tpt) cc_final: 0.6067 (ttp) REVERT: R 74 ARG cc_start: 0.7969 (mmm160) cc_final: 0.7487 (mmm160) REVERT: R 77 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7351 (mm-30) REVERT: R 148 GLN cc_start: 0.8079 (mt0) cc_final: 0.7765 (mt0) REVERT: R 158 GLU cc_start: 0.6616 (mm-30) cc_final: 0.6333 (tm-30) REVERT: S 63 ARG cc_start: 0.7944 (mtp85) cc_final: 0.7096 (mmm-85) REVERT: S 69 CYS cc_start: 0.7515 (t) cc_final: 0.7143 (t) REVERT: S 77 GLU cc_start: 0.7781 (mm-30) cc_final: 0.7370 (mm-30) REVERT: S 129 ASP cc_start: 0.7828 (m-30) cc_final: 0.7414 (m-30) REVERT: S 158 GLU cc_start: 0.6731 (mm-30) cc_final: 0.6205 (mm-30) REVERT: T 63 ARG cc_start: 0.7966 (mtp85) cc_final: 0.7036 (mmm160) REVERT: T 69 CYS cc_start: 0.7545 (t) cc_final: 0.7033 (t) REVERT: T 77 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7520 (mm-30) REVERT: T 129 ASP cc_start: 0.7791 (m-30) cc_final: 0.7498 (m-30) REVERT: T 148 GLN cc_start: 0.7971 (mt0) cc_final: 0.7710 (mt0) REVERT: T 167 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.8293 (ttt180) REVERT: U 63 ARG cc_start: 0.8469 (mmm-85) cc_final: 0.8260 (mmm-85) REVERT: U 74 ARG cc_start: 0.7746 (mmm160) cc_final: 0.7498 (mmm160) REVERT: U 108 CYS cc_start: 0.8117 (m) cc_final: 0.7913 (m) REVERT: U 115 ILE cc_start: 0.7655 (OUTLIER) cc_final: 0.7060 (tp) REVERT: U 131 THR cc_start: 0.8086 (m) cc_final: 0.7789 (m) REVERT: U 139 ARG cc_start: 0.6743 (mtt-85) cc_final: 0.6508 (mtt-85) REVERT: V 63 ARG cc_start: 0.8164 (mtp85) cc_final: 0.7756 (mmm-85) REVERT: V 74 ARG cc_start: 0.8021 (mmm160) cc_final: 0.7668 (mmm160) REVERT: V 82 LEU cc_start: 0.9379 (tp) cc_final: 0.9073 (tp) REVERT: V 154 MET cc_start: 0.8516 (ptp) cc_final: 0.8102 (mtm) REVERT: W 63 ARG cc_start: 0.8053 (mtp85) cc_final: 0.7383 (mmm-85) REVERT: W 71 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8652 (pp) REVERT: W 77 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7250 (mm-30) REVERT: W 139 ARG cc_start: 0.6892 (mtt-85) cc_final: 0.6668 (mtt-85) REVERT: X 63 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7407 (mmm-85) REVERT: X 71 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8632 (pp) REVERT: X 129 ASP cc_start: 0.8121 (OUTLIER) cc_final: 0.7806 (m-30) REVERT: Y 63 ARG cc_start: 0.7977 (mtp85) cc_final: 0.7100 (mmm160) REVERT: Y 69 CYS cc_start: 0.7637 (t) cc_final: 0.7116 (t) REVERT: Y 77 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7492 (mm-30) REVERT: Y 129 ASP cc_start: 0.7732 (m-30) cc_final: 0.7285 (m-30) REVERT: Z 50 GLU cc_start: 0.7496 (tt0) cc_final: 0.7268 (tt0) REVERT: Z 70 THR cc_start: 0.8797 (p) cc_final: 0.8551 (t) REVERT: Z 71 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8217 (pp) REVERT: Z 73 MET cc_start: 0.8654 (ptt) cc_final: 0.8372 (ptm) REVERT: Z 74 ARG cc_start: 0.8161 (mmm160) cc_final: 0.7799 (mmm160) REVERT: 0 32 ARG cc_start: 0.8496 (mpp80) cc_final: 0.8283 (mpp80) REVERT: 0 50 GLU cc_start: 0.7499 (tt0) cc_final: 0.7222 (tt0) REVERT: 0 71 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8430 (pp) REVERT: 0 77 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7668 (mm-30) REVERT: 0 167 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8183 (ttt180) REVERT: 1 71 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8433 (pp) REVERT: 1 129 ASP cc_start: 0.8034 (OUTLIER) cc_final: 0.7713 (m-30) REVERT: 2 32 ARG cc_start: 0.8496 (mpp80) cc_final: 0.8283 (mpp80) REVERT: 2 50 GLU cc_start: 0.7498 (tt0) cc_final: 0.7222 (tt0) REVERT: 2 71 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8430 (pp) REVERT: 2 77 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7668 (mm-30) REVERT: 2 167 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8183 (ttt180) REVERT: 3 74 ARG cc_start: 0.7824 (mmm160) cc_final: 0.7619 (mmm160) REVERT: 3 129 ASP cc_start: 0.7994 (OUTLIER) cc_final: 0.7392 (m-30) REVERT: 4 63 ARG cc_start: 0.8023 (mtp85) cc_final: 0.7395 (mmm-85) REVERT: 4 71 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8711 (pp) REVERT: 5 63 ARG cc_start: 0.7977 (mtp85) cc_final: 0.7100 (mmm160) REVERT: 5 69 CYS cc_start: 0.7637 (t) cc_final: 0.7116 (t) REVERT: 5 77 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7491 (mm-30) REVERT: 5 129 ASP cc_start: 0.7731 (m-30) cc_final: 0.7284 (m-30) REVERT: 6 63 ARG cc_start: 0.8136 (mtp85) cc_final: 0.7591 (mmm-85) REVERT: 6 66 MET cc_start: 0.8374 (tpt) cc_final: 0.6068 (ttp) REVERT: 6 74 ARG cc_start: 0.7969 (mmm160) cc_final: 0.7487 (mmm160) REVERT: 6 77 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7351 (mm-30) REVERT: 6 148 GLN cc_start: 0.8078 (mt0) cc_final: 0.7765 (mt0) REVERT: 6 158 GLU cc_start: 0.6616 (mm-30) cc_final: 0.6333 (tm-30) REVERT: 7 74 ARG cc_start: 0.7825 (mmm160) cc_final: 0.7620 (mmm160) REVERT: 7 129 ASP cc_start: 0.7993 (OUTLIER) cc_final: 0.7392 (m-30) REVERT: 8 60 TYR cc_start: 0.9091 (p90) cc_final: 0.8835 (p90) REVERT: 8 63 ARG cc_start: 0.8465 (mmm-85) cc_final: 0.8219 (mmm-85) REVERT: 8 66 MET cc_start: 0.8254 (tpt) cc_final: 0.6041 (ttp) REVERT: 8 82 LEU cc_start: 0.9310 (tp) cc_final: 0.9092 (tp) REVERT: 8 148 GLN cc_start: 0.8056 (mt0) cc_final: 0.7840 (mt0) REVERT: 8 154 MET cc_start: 0.8516 (ptp) cc_final: 0.8156 (mtm) REVERT: 9 63 ARG cc_start: 0.8469 (mmm-85) cc_final: 0.8260 (mmm-85) REVERT: 9 74 ARG cc_start: 0.7850 (mmm160) cc_final: 0.7638 (mmm160) REVERT: 9 108 CYS cc_start: 0.8117 (m) cc_final: 0.7913 (m) REVERT: 9 115 ILE cc_start: 0.7656 (OUTLIER) cc_final: 0.7061 (tp) REVERT: 9 139 ARG cc_start: 0.6742 (mtt-85) cc_final: 0.6508 (mtt-85) REVERT: a 63 ARG cc_start: 0.7945 (mtp85) cc_final: 0.7096 (mmm-85) REVERT: a 69 CYS cc_start: 0.7515 (t) cc_final: 0.7144 (t) REVERT: a 77 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7370 (mm-30) REVERT: a 129 ASP cc_start: 0.7828 (m-30) cc_final: 0.7414 (m-30) REVERT: a 158 GLU cc_start: 0.6731 (mm-30) cc_final: 0.6204 (mm-30) REVERT: b 63 ARG cc_start: 0.8023 (mtp85) cc_final: 0.7395 (mmm-85) REVERT: b 71 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8711 (pp) REVERT: c 60 TYR cc_start: 0.9091 (p90) cc_final: 0.8835 (p90) REVERT: c 63 ARG cc_start: 0.8465 (mmm-85) cc_final: 0.8219 (mmm-85) REVERT: c 66 MET cc_start: 0.8254 (tpt) cc_final: 0.6041 (ttp) REVERT: c 82 LEU cc_start: 0.9310 (tp) cc_final: 0.9091 (tp) REVERT: c 148 GLN cc_start: 0.8056 (mt0) cc_final: 0.7840 (mt0) REVERT: c 154 MET cc_start: 0.8517 (ptp) cc_final: 0.8156 (mtm) REVERT: d 50 GLU cc_start: 0.7496 (tt0) cc_final: 0.7268 (tt0) REVERT: d 70 THR cc_start: 0.8797 (p) cc_final: 0.8551 (t) REVERT: d 71 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8217 (pp) REVERT: d 73 MET cc_start: 0.8654 (ptt) cc_final: 0.8372 (ptm) REVERT: d 74 ARG cc_start: 0.8161 (mmm160) cc_final: 0.7799 (mmm160) REVERT: e 71 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8433 (pp) REVERT: e 129 ASP cc_start: 0.8034 (OUTLIER) cc_final: 0.7713 (m-30) REVERT: f 50 GLU cc_start: 0.7452 (tt0) cc_final: 0.7184 (tt0) REVERT: f 70 THR cc_start: 0.8828 (p) cc_final: 0.8597 (t) REVERT: f 71 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8368 (pp) REVERT: f 77 GLU cc_start: 0.7672 (mm-30) cc_final: 0.7472 (mm-30) REVERT: f 78 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8581 (pt) REVERT: f 129 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7419 (p0) REVERT: f 135 ASN cc_start: 0.8631 (m-40) cc_final: 0.8308 (m-40) REVERT: f 167 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8406 (ttt180) REVERT: g 50 GLU cc_start: 0.7453 (tt0) cc_final: 0.7184 (tt0) REVERT: g 70 THR cc_start: 0.8828 (p) cc_final: 0.8597 (t) REVERT: g 71 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8369 (pp) REVERT: g 78 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8581 (pt) REVERT: g 129 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7420 (p0) REVERT: g 135 ASN cc_start: 0.8632 (m-40) cc_final: 0.8311 (m-40) REVERT: g 167 ARG cc_start: 0.8656 (OUTLIER) cc_final: 0.8406 (ttt180) REVERT: h 63 ARG cc_start: 0.8056 (mtp85) cc_final: 0.7407 (mmm-85) REVERT: h 71 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8622 (pp) REVERT: h 77 GLU cc_start: 0.7562 (mm-30) cc_final: 0.7359 (mm-30) REVERT: i 63 ARG cc_start: 0.7967 (mtp85) cc_final: 0.7036 (mmm160) REVERT: i 69 CYS cc_start: 0.7561 (t) cc_final: 0.7036 (t) REVERT: i 73 MET cc_start: 0.8453 (ptt) cc_final: 0.8190 (ptm) REVERT: i 77 GLU cc_start: 0.7756 (mm-30) cc_final: 0.7480 (mm-30) REVERT: i 129 ASP cc_start: 0.7788 (m-30) cc_final: 0.7402 (m-30) REVERT: i 148 GLN cc_start: 0.7970 (mt0) cc_final: 0.7706 (mt0) REVERT: i 167 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.8293 (ttt180) REVERT: j 63 ARG cc_start: 0.7964 (mtp85) cc_final: 0.7100 (mmm-85) REVERT: j 69 CYS cc_start: 0.7451 (t) cc_final: 0.7085 (t) REVERT: j 129 ASP cc_start: 0.7771 (m-30) cc_final: 0.7539 (m-30) REVERT: j 158 GLU cc_start: 0.6933 (mm-30) cc_final: 0.6712 (mm-30) REVERT: k 63 ARG cc_start: 0.8023 (mtp85) cc_final: 0.7395 (mmm-85) REVERT: k 71 LEU cc_start: 0.9205 (OUTLIER) cc_final: 0.8711 (pp) REVERT: l 63 ARG cc_start: 0.8053 (mtp85) cc_final: 0.7382 (mmm-85) REVERT: l 71 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8651 (pp) REVERT: l 77 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7250 (mm-30) REVERT: l 139 ARG cc_start: 0.6892 (mtt-85) cc_final: 0.6667 (mtt-85) REVERT: m 63 ARG cc_start: 0.7965 (mtp85) cc_final: 0.7099 (mmm-85) REVERT: m 69 CYS cc_start: 0.7451 (t) cc_final: 0.7086 (t) REVERT: m 73 MET cc_start: 0.8484 (ptt) cc_final: 0.8275 (ptm) REVERT: m 129 ASP cc_start: 0.7770 (m-30) cc_final: 0.7542 (m-30) REVERT: m 158 GLU cc_start: 0.6933 (mm-30) cc_final: 0.6699 (mm-30) REVERT: n 71 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8431 (pp) REVERT: n 77 GLU cc_start: 0.7723 (mm-30) cc_final: 0.7489 (mm-30) REVERT: n 129 ASP cc_start: 0.8030 (OUTLIER) cc_final: 0.7721 (m-30) REVERT: o 60 TYR cc_start: 0.9091 (p90) cc_final: 0.8835 (p90) REVERT: o 63 ARG cc_start: 0.8465 (mmm-85) cc_final: 0.8219 (mmm-85) REVERT: o 66 MET cc_start: 0.8254 (tpt) cc_final: 0.6041 (ttp) REVERT: o 82 LEU cc_start: 0.9310 (tp) cc_final: 0.9091 (tp) REVERT: o 148 GLN cc_start: 0.8056 (mt0) cc_final: 0.7840 (mt0) REVERT: o 154 MET cc_start: 0.8517 (ptp) cc_final: 0.8156 (mtm) REVERT: p 74 ARG cc_start: 0.7822 (mmm160) cc_final: 0.7472 (mmm160) REVERT: p 77 GLU cc_start: 0.7363 (mm-30) cc_final: 0.7160 (mm-30) REVERT: p 129 ASP cc_start: 0.8182 (OUTLIER) cc_final: 0.7362 (m-30) REVERT: p 163 VAL cc_start: 0.8992 (OUTLIER) cc_final: 0.8783 (t) REVERT: q 63 ARG cc_start: 0.8164 (mtp85) cc_final: 0.7755 (mmm-85) REVERT: q 74 ARG cc_start: 0.8021 (mmm160) cc_final: 0.7668 (mmm160) REVERT: q 82 LEU cc_start: 0.9379 (tp) cc_final: 0.9073 (tp) REVERT: q 154 MET cc_start: 0.8516 (ptp) cc_final: 0.8102 (mtm) REVERT: r 74 ARG cc_start: 0.7841 (mmm160) cc_final: 0.7485 (mmm160) REVERT: r 129 ASP cc_start: 0.8063 (OUTLIER) cc_final: 0.7325 (m-30) REVERT: s 50 GLU cc_start: 0.7496 (tt0) cc_final: 0.7268 (tt0) REVERT: s 70 THR cc_start: 0.8796 (p) cc_final: 0.8551 (t) REVERT: s 71 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8218 (pp) REVERT: s 73 MET cc_start: 0.8656 (ptt) cc_final: 0.8374 (ptm) REVERT: s 74 ARG cc_start: 0.8160 (mmm160) cc_final: 0.7799 (mmm160) REVERT: t 32 ARG cc_start: 0.8496 (mpp80) cc_final: 0.8283 (mpp80) REVERT: t 50 GLU cc_start: 0.7498 (tt0) cc_final: 0.7221 (tt0) REVERT: t 71 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8430 (pp) REVERT: t 77 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7668 (mm-30) REVERT: t 167 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8183 (ttt180) REVERT: u 63 ARG cc_start: 0.8004 (mtp85) cc_final: 0.7380 (mmm-85) REVERT: u 71 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8674 (pp) REVERT: u 129 ASP cc_start: 0.8196 (OUTLIER) cc_final: 0.7672 (m-30) REVERT: v 63 ARG cc_start: 0.7965 (mtp85) cc_final: 0.7100 (mmm-85) REVERT: v 69 CYS cc_start: 0.7451 (t) cc_final: 0.7086 (t) REVERT: v 73 MET cc_start: 0.8484 (ptt) cc_final: 0.8275 (ptm) REVERT: v 129 ASP cc_start: 0.7770 (m-30) cc_final: 0.7542 (m-30) REVERT: v 158 GLU cc_start: 0.6933 (mm-30) cc_final: 0.6698 (mm-30) REVERT: w 60 TYR cc_start: 0.9064 (p90) cc_final: 0.8809 (p90) REVERT: w 63 ARG cc_start: 0.8172 (mtp85) cc_final: 0.7735 (mmm-85) REVERT: w 70 THR cc_start: 0.8992 (p) cc_final: 0.8789 (t) REVERT: w 77 GLU cc_start: 0.7438 (mm-30) cc_final: 0.7209 (mm-30) REVERT: w 82 LEU cc_start: 0.9374 (tp) cc_final: 0.9162 (tp) REVERT: x 129 ASP cc_start: 0.7975 (OUTLIER) cc_final: 0.7384 (m-30) outliers start: 549 outliers final: 285 residues processed: 2702 average time/residue: 0.6575 time to fit residues: 2964.6010 Evaluate side-chains 2601 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 347 poor density : 2254 time to evaluate : 6.215 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 VAL Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 129 ASP Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 167 ARG Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 129 ASP Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 125 VAL Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 167 ARG Chi-restraints excluded: chain E residue 33 VAL Chi-restraints excluded: chain E residue 36 HIS Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 129 ASP Chi-restraints excluded: chain F residue 162 THR Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 129 ASP Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 36 HIS Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 83 ILE Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 129 ASP Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 125 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 71 LEU Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 115 ILE Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 36 HIS Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 83 ILE Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 129 ASP Chi-restraints excluded: chain M residue 162 THR Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 36 HIS Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 71 LEU Chi-restraints excluded: chain N residue 125 VAL Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 129 ASP Chi-restraints excluded: chain O residue 163 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 125 VAL Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 129 ASP Chi-restraints excluded: chain Q residue 163 VAL Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 36 HIS Chi-restraints excluded: chain R residue 46 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 71 LEU Chi-restraints excluded: chain R residue 125 VAL Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 71 LEU Chi-restraints excluded: chain S residue 125 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 71 LEU Chi-restraints excluded: chain T residue 125 VAL Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 167 ARG Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 115 ILE Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 36 HIS Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 71 LEU Chi-restraints excluded: chain V residue 125 VAL Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 125 VAL Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 125 VAL Chi-restraints excluded: chain Z residue 36 HIS Chi-restraints excluded: chain Z residue 71 LEU Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain 0 residue 33 VAL Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 1 residue 33 VAL Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 71 LEU Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 129 ASP Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 1 residue 162 THR Chi-restraints excluded: chain 2 residue 33 VAL Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 46 VAL Chi-restraints excluded: chain 3 residue 71 LEU Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 125 VAL Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 5 residue 51 ILE Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 125 VAL Chi-restraints excluded: chain 6 residue 33 VAL Chi-restraints excluded: chain 6 residue 36 HIS Chi-restraints excluded: chain 6 residue 46 VAL Chi-restraints excluded: chain 6 residue 51 ILE Chi-restraints excluded: chain 6 residue 71 LEU Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 46 VAL Chi-restraints excluded: chain 7 residue 71 LEU Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 33 VAL Chi-restraints excluded: chain 8 residue 36 HIS Chi-restraints excluded: chain 8 residue 51 ILE Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 8 residue 83 ILE Chi-restraints excluded: chain 8 residue 125 VAL Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 46 VAL Chi-restraints excluded: chain 9 residue 71 LEU Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 115 ILE Chi-restraints excluded: chain a residue 33 VAL Chi-restraints excluded: chain a residue 51 ILE Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 125 VAL Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 125 VAL Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 36 HIS Chi-restraints excluded: chain c residue 51 ILE Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 83 ILE Chi-restraints excluded: chain c residue 125 VAL Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain d residue 36 HIS Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain e residue 33 VAL Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 71 LEU Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 129 ASP Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain f residue 33 VAL Chi-restraints excluded: chain f residue 71 LEU Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 129 ASP Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 162 THR Chi-restraints excluded: chain f residue 167 ARG Chi-restraints excluded: chain g residue 33 VAL Chi-restraints excluded: chain g residue 71 LEU Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 129 ASP Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain g residue 162 THR Chi-restraints excluded: chain g residue 167 ARG Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 125 VAL Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 167 ARG Chi-restraints excluded: chain j residue 51 ILE Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 125 VAL Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 125 VAL Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 125 VAL Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain m residue 51 ILE Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 125 VAL Chi-restraints excluded: chain n residue 33 VAL Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 71 LEU Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 129 ASP Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 162 THR Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 36 HIS Chi-restraints excluded: chain o residue 51 ILE Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 83 ILE Chi-restraints excluded: chain o residue 125 VAL Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 71 LEU Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 129 ASP Chi-restraints excluded: chain p residue 163 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 36 HIS Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 71 LEU Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 71 LEU Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 129 ASP Chi-restraints excluded: chain r residue 162 THR Chi-restraints excluded: chain s residue 36 HIS Chi-restraints excluded: chain s residue 71 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain t residue 33 VAL Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 71 LEU Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 129 ASP Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain v residue 51 ILE Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 125 VAL Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 36 HIS Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 71 LEU Chi-restraints excluded: chain w residue 83 ILE Chi-restraints excluded: chain w residue 125 VAL Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 129 ASP Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 423 optimal weight: 6.9990 chunk 236 optimal weight: 8.9990 chunk 634 optimal weight: 9.9990 chunk 519 optimal weight: 0.6980 chunk 210 optimal weight: 7.9990 chunk 764 optimal weight: 5.9990 chunk 825 optimal weight: 6.9990 chunk 680 optimal weight: 6.9990 chunk 757 optimal weight: 0.5980 chunk 260 optimal weight: 0.8980 chunk 613 optimal weight: 2.9990 overall best weight: 2.2384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 148 GLN ** F 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 148 GLN ** U 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 109 GLN ** 7 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 148 GLN ** d 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** j 148 GLN m 148 GLN ** p 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 148 GLN ** x 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7972 moved from start: 0.2807 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 68220 Z= 0.321 Angle : 0.608 7.299 92160 Z= 0.321 Chirality : 0.049 0.193 11100 Planarity : 0.006 0.049 11400 Dihedral : 7.744 57.410 9651 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 18.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.36 % Favored : 89.64 % Rotamer: Outliers : 8.53 % Allowed : 19.34 % Favored : 72.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.19 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -1.96 (0.08), residues: 4020 loop : -2.23 (0.09), residues: 4620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP p 93 HIS 0.003 0.001 HIS 8 149 PHE 0.012 0.002 PHE o 134 TYR 0.022 0.002 TYR M 151 ARG 0.008 0.001 ARG S 59 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2911 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 650 poor density : 2261 time to evaluate : 6.277 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8706 (mpp80) cc_final: 0.8178 (mpp80) REVERT: A 50 GLU cc_start: 0.7506 (tt0) cc_final: 0.7296 (tt0) REVERT: A 71 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8938 (pp) REVERT: A 78 LEU cc_start: 0.9181 (OUTLIER) cc_final: 0.8872 (pt) REVERT: A 110 ASP cc_start: 0.7526 (m-30) cc_final: 0.7316 (m-30) REVERT: A 111 MET cc_start: 0.8148 (ttm) cc_final: 0.7691 (ttp) REVERT: A 129 ASP cc_start: 0.8104 (OUTLIER) cc_final: 0.7680 (p0) REVERT: A 151 TYR cc_start: 0.8908 (m-80) cc_final: 0.8678 (m-80) REVERT: A 158 GLU cc_start: 0.6693 (mm-30) cc_final: 0.6325 (mm-30) REVERT: A 167 ARG cc_start: 0.8755 (OUTLIER) cc_final: 0.8426 (ttt180) REVERT: B 63 ARG cc_start: 0.8045 (mtp85) cc_final: 0.7377 (mmm-85) REVERT: B 71 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8642 (pp) REVERT: B 151 TYR cc_start: 0.8645 (m-80) cc_final: 0.8434 (m-80) REVERT: B 167 ARG cc_start: 0.8854 (OUTLIER) cc_final: 0.8154 (ttt90) REVERT: C 77 GLU cc_start: 0.7778 (mm-30) cc_final: 0.6933 (mm-30) REVERT: C 129 ASP cc_start: 0.8186 (m-30) cc_final: 0.7616 (m-30) REVERT: C 158 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6597 (mm-30) REVERT: C 167 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8238 (ttt180) REVERT: D 32 ARG cc_start: 0.8914 (mpp80) cc_final: 0.8657 (mpp80) REVERT: D 74 ARG cc_start: 0.8153 (mmm160) cc_final: 0.7827 (mmm160) REVERT: D 77 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7520 (mm-30) REVERT: D 129 ASP cc_start: 0.8043 (m-30) cc_final: 0.7444 (m-30) REVERT: D 148 GLN cc_start: 0.7990 (mt0) cc_final: 0.7716 (mt0) REVERT: D 158 GLU cc_start: 0.7062 (mm-30) cc_final: 0.6588 (tm-30) REVERT: D 167 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8246 (ttt180) REVERT: E 63 ARG cc_start: 0.8183 (mtp85) cc_final: 0.7698 (mmm-85) REVERT: E 66 MET cc_start: 0.8503 (tpt) cc_final: 0.8241 (tpt) REVERT: E 148 GLN cc_start: 0.8144 (mt0) cc_final: 0.7829 (mt0) REVERT: E 158 GLU cc_start: 0.6837 (mm-30) cc_final: 0.6623 (mm-30) REVERT: E 167 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8743 (ttt-90) REVERT: F 129 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.7991 (m-30) REVERT: F 167 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.7976 (ttt180) REVERT: G 63 ARG cc_start: 0.8047 (mtp85) cc_final: 0.7368 (mmm-85) REVERT: G 71 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8596 (pp) REVERT: G 158 GLU cc_start: 0.6746 (mm-30) cc_final: 0.6490 (tm-30) REVERT: G 167 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.7087 (ttt180) REVERT: H 63 ARG cc_start: 0.8181 (mtp85) cc_final: 0.7692 (mmm-85) REVERT: H 77 GLU cc_start: 0.7400 (mm-30) cc_final: 0.6890 (mm-30) REVERT: H 148 GLN cc_start: 0.8112 (mt0) cc_final: 0.7852 (mt0) REVERT: H 167 ARG cc_start: 0.8980 (OUTLIER) cc_final: 0.8679 (ttt180) REVERT: I 63 ARG cc_start: 0.8047 (mtp85) cc_final: 0.7368 (mmm-85) REVERT: I 71 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8596 (pp) REVERT: I 158 GLU cc_start: 0.6746 (mm-30) cc_final: 0.6489 (tm-30) REVERT: I 167 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.7087 (ttt180) REVERT: J 32 ARG cc_start: 0.8909 (mpp80) cc_final: 0.8646 (mpp80) REVERT: J 106 GLU cc_start: 0.8321 (pm20) cc_final: 0.8080 (mp0) REVERT: J 129 ASP cc_start: 0.7671 (m-30) cc_final: 0.5645 (m-30) REVERT: J 158 GLU cc_start: 0.7069 (mm-30) cc_final: 0.6678 (tm-30) REVERT: J 167 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8272 (ttt180) REVERT: K 106 GLU cc_start: 0.8201 (pm20) cc_final: 0.7983 (mp0) REVERT: K 108 CYS cc_start: 0.8102 (m) cc_final: 0.7700 (m) REVERT: K 139 ARG cc_start: 0.6986 (mtt180) cc_final: 0.6781 (mtt-85) REVERT: K 167 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.7959 (ttt180) REVERT: L 63 ARG cc_start: 0.8180 (mtp85) cc_final: 0.7691 (mmm-85) REVERT: L 77 GLU cc_start: 0.7534 (mm-30) cc_final: 0.7195 (mm-30) REVERT: L 148 GLN cc_start: 0.8113 (mt0) cc_final: 0.7854 (mt0) REVERT: M 129 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.7991 (m-30) REVERT: M 167 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.7975 (ttt180) REVERT: N 63 ARG cc_start: 0.8199 (mtp85) cc_final: 0.7714 (mmm-85) REVERT: O 129 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8095 (m-30) REVERT: O 167 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.7953 (ttt180) REVERT: P 63 ARG cc_start: 0.8023 (mtp85) cc_final: 0.7337 (mmm-85) REVERT: P 71 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8608 (pp) REVERT: P 77 GLU cc_start: 0.7615 (mm-30) cc_final: 0.7333 (mm-30) REVERT: P 78 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8714 (pt) REVERT: P 139 ARG cc_start: 0.6978 (mtt180) cc_final: 0.6756 (mtt-85) REVERT: P 167 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.7334 (ttt180) REVERT: Q 129 ASP cc_start: 0.8386 (OUTLIER) cc_final: 0.8096 (m-30) REVERT: Q 167 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.7953 (ttt180) REVERT: R 63 ARG cc_start: 0.8183 (mtp85) cc_final: 0.7698 (mmm-85) REVERT: R 66 MET cc_start: 0.8504 (tpt) cc_final: 0.8242 (tpt) REVERT: R 148 GLN cc_start: 0.8145 (mt0) cc_final: 0.7829 (mt0) REVERT: R 158 GLU cc_start: 0.6837 (mm-30) cc_final: 0.6623 (mm-30) REVERT: R 167 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8742 (ttt-90) REVERT: S 77 GLU cc_start: 0.7778 (mm-30) cc_final: 0.6933 (mm-30) REVERT: S 129 ASP cc_start: 0.8186 (m-30) cc_final: 0.7616 (m-30) REVERT: S 158 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6597 (mm-30) REVERT: S 167 ARG cc_start: 0.8719 (OUTLIER) cc_final: 0.8238 (ttt180) REVERT: T 32 ARG cc_start: 0.8914 (mpp80) cc_final: 0.8658 (mpp80) REVERT: T 74 ARG cc_start: 0.8153 (mmm160) cc_final: 0.7827 (mmm160) REVERT: T 77 GLU cc_start: 0.7766 (mm-30) cc_final: 0.7522 (mm-30) REVERT: T 106 GLU cc_start: 0.8319 (pm20) cc_final: 0.8114 (mp0) REVERT: T 129 ASP cc_start: 0.8043 (m-30) cc_final: 0.7444 (m-30) REVERT: T 148 GLN cc_start: 0.7995 (mt0) cc_final: 0.7722 (mt0) REVERT: T 158 GLU cc_start: 0.7063 (mm-30) cc_final: 0.6589 (tm-30) REVERT: T 167 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8246 (ttt180) REVERT: U 106 GLU cc_start: 0.8201 (pm20) cc_final: 0.7984 (mp0) REVERT: U 108 CYS cc_start: 0.8103 (m) cc_final: 0.7700 (m) REVERT: U 139 ARG cc_start: 0.6986 (mtt180) cc_final: 0.6780 (mtt-85) REVERT: U 167 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.7958 (ttt180) REVERT: V 63 ARG cc_start: 0.8199 (mtp85) cc_final: 0.7714 (mmm-85) REVERT: W 63 ARG cc_start: 0.8022 (mtp85) cc_final: 0.7335 (mmm-85) REVERT: W 71 LEU cc_start: 0.9164 (OUTLIER) cc_final: 0.8610 (pp) REVERT: W 77 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7334 (mm-30) REVERT: W 129 ASP cc_start: 0.8056 (OUTLIER) cc_final: 0.7853 (m-30) REVERT: W 139 ARG cc_start: 0.6979 (mtt180) cc_final: 0.6756 (mtt-85) REVERT: W 167 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.7259 (ttt180) REVERT: X 63 ARG cc_start: 0.8046 (mtp85) cc_final: 0.7379 (mmm-85) REVERT: X 71 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8642 (pp) REVERT: X 151 TYR cc_start: 0.8652 (m-80) cc_final: 0.8437 (m-80) REVERT: X 167 ARG cc_start: 0.8854 (OUTLIER) cc_final: 0.8153 (ttt90) REVERT: Y 32 ARG cc_start: 0.8922 (mpp80) cc_final: 0.8630 (mpp80) REVERT: Y 106 GLU cc_start: 0.8321 (pm20) cc_final: 0.8081 (mp0) REVERT: Y 129 ASP cc_start: 0.7671 (m-30) cc_final: 0.5691 (m-30) REVERT: Y 158 GLU cc_start: 0.7086 (mm-30) cc_final: 0.6700 (tm-30) REVERT: Y 167 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8272 (ttt180) REVERT: Z 50 GLU cc_start: 0.7546 (tt0) cc_final: 0.7230 (tt0) REVERT: Z 71 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8608 (pp) REVERT: Z 74 ARG cc_start: 0.8186 (mmm160) cc_final: 0.7786 (mmm160) REVERT: Z 78 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8791 (pt) REVERT: Z 158 GLU cc_start: 0.6544 (mm-30) cc_final: 0.6248 (mm-30) REVERT: Z 167 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8437 (ttt180) REVERT: 0 71 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8790 (pp) REVERT: 0 78 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8794 (pt) REVERT: 0 158 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6751 (tm-30) REVERT: 0 167 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8438 (ttt180) REVERT: 1 78 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8775 (pt) REVERT: 1 129 ASP cc_start: 0.8090 (OUTLIER) cc_final: 0.7856 (m-30) REVERT: 1 167 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.8491 (ttt180) REVERT: 2 71 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8790 (pp) REVERT: 2 78 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8794 (pt) REVERT: 2 158 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6751 (tm-30) REVERT: 2 167 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8439 (ttt180) REVERT: 3 129 ASP cc_start: 0.8309 (OUTLIER) cc_final: 0.7916 (m-30) REVERT: 3 167 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.7980 (ttt180) REVERT: 4 63 ARG cc_start: 0.8042 (mtp85) cc_final: 0.7379 (mmm-85) REVERT: 4 71 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8654 (pp) REVERT: 4 167 ARG cc_start: 0.8831 (OUTLIER) cc_final: 0.7527 (ttt180) REVERT: 5 32 ARG cc_start: 0.8922 (mpp80) cc_final: 0.8630 (mpp80) REVERT: 5 106 GLU cc_start: 0.8321 (pm20) cc_final: 0.8080 (mp0) REVERT: 5 129 ASP cc_start: 0.7697 (m-30) cc_final: 0.5693 (m-30) REVERT: 5 158 GLU cc_start: 0.7088 (mm-30) cc_final: 0.6700 (tm-30) REVERT: 5 167 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.8271 (ttt180) REVERT: 6 63 ARG cc_start: 0.8183 (mtp85) cc_final: 0.7698 (mmm-85) REVERT: 6 66 MET cc_start: 0.8503 (tpt) cc_final: 0.8241 (tpt) REVERT: 6 148 GLN cc_start: 0.8144 (mt0) cc_final: 0.7829 (mt0) REVERT: 6 158 GLU cc_start: 0.6837 (mm-30) cc_final: 0.6623 (mm-30) REVERT: 6 167 ARG cc_start: 0.8954 (OUTLIER) cc_final: 0.8743 (ttt-90) REVERT: 7 129 ASP cc_start: 0.8308 (OUTLIER) cc_final: 0.7915 (m-30) REVERT: 7 167 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.7979 (ttt180) REVERT: 8 63 ARG cc_start: 0.8459 (mmm-85) cc_final: 0.8215 (mmm-85) REVERT: 8 66 MET cc_start: 0.8386 (tpt) cc_final: 0.8179 (tpt) REVERT: 8 77 GLU cc_start: 0.7399 (mm-30) cc_final: 0.6966 (mm-30) REVERT: 8 129 ASP cc_start: 0.8168 (m-30) cc_final: 0.7762 (m-30) REVERT: 8 148 GLN cc_start: 0.8087 (mt0) cc_final: 0.7872 (mt0) REVERT: 9 106 GLU cc_start: 0.8201 (pm20) cc_final: 0.7984 (mp0) REVERT: 9 108 CYS cc_start: 0.8103 (m) cc_final: 0.7701 (m) REVERT: 9 139 ARG cc_start: 0.6986 (mtt180) cc_final: 0.6780 (mtt-85) REVERT: 9 167 ARG cc_start: 0.8723 (OUTLIER) cc_final: 0.7960 (ttt180) REVERT: a 77 GLU cc_start: 0.7778 (mm-30) cc_final: 0.6933 (mm-30) REVERT: a 129 ASP cc_start: 0.8186 (m-30) cc_final: 0.7616 (m-30) REVERT: a 158 GLU cc_start: 0.6966 (mm-30) cc_final: 0.6598 (mm-30) REVERT: a 167 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.8239 (ttt180) REVERT: b 63 ARG cc_start: 0.8042 (mtp85) cc_final: 0.7379 (mmm-85) REVERT: b 71 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8653 (pp) REVERT: b 167 ARG cc_start: 0.8831 (OUTLIER) cc_final: 0.7527 (ttt180) REVERT: c 63 ARG cc_start: 0.8459 (mmm-85) cc_final: 0.8215 (mmm-85) REVERT: c 66 MET cc_start: 0.8386 (tpt) cc_final: 0.8179 (tpt) REVERT: c 77 GLU cc_start: 0.7400 (mm-30) cc_final: 0.6967 (mm-30) REVERT: c 129 ASP cc_start: 0.8168 (m-30) cc_final: 0.7762 (m-30) REVERT: c 148 GLN cc_start: 0.8087 (mt0) cc_final: 0.7871 (mt0) REVERT: d 50 GLU cc_start: 0.7547 (tt0) cc_final: 0.7230 (tt0) REVERT: d 71 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8609 (pp) REVERT: d 74 ARG cc_start: 0.8186 (mmm160) cc_final: 0.7786 (mmm160) REVERT: d 78 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8790 (pt) REVERT: d 158 GLU cc_start: 0.6544 (mm-30) cc_final: 0.6248 (mm-30) REVERT: d 167 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8436 (ttt180) REVERT: e 78 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8775 (pt) REVERT: e 129 ASP cc_start: 0.8090 (OUTLIER) cc_final: 0.7856 (m-30) REVERT: e 167 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.8491 (ttt180) REVERT: f 32 ARG cc_start: 0.8706 (mpp80) cc_final: 0.8179 (mpp80) REVERT: f 50 GLU cc_start: 0.7506 (tt0) cc_final: 0.7296 (tt0) REVERT: f 78 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8820 (pt) REVERT: f 111 MET cc_start: 0.8155 (ttm) cc_final: 0.7699 (ttp) REVERT: f 129 ASP cc_start: 0.8118 (OUTLIER) cc_final: 0.7636 (p0) REVERT: f 151 TYR cc_start: 0.8910 (m-80) cc_final: 0.8680 (m-80) REVERT: f 158 GLU cc_start: 0.6660 (mm-30) cc_final: 0.6344 (mm-30) REVERT: f 167 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8501 (ttt180) REVERT: g 32 ARG cc_start: 0.8706 (mpp80) cc_final: 0.8178 (mpp80) REVERT: g 50 GLU cc_start: 0.7505 (tt0) cc_final: 0.7296 (tt0) REVERT: g 78 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8800 (pt) REVERT: g 111 MET cc_start: 0.8156 (ttm) cc_final: 0.7698 (ttp) REVERT: g 129 ASP cc_start: 0.8121 (OUTLIER) cc_final: 0.7636 (p0) REVERT: g 151 TYR cc_start: 0.8906 (m-80) cc_final: 0.8678 (m-80) REVERT: g 158 GLU cc_start: 0.6688 (mm-30) cc_final: 0.6357 (mm-30) REVERT: g 167 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.8501 (ttt180) REVERT: h 63 ARG cc_start: 0.8020 (mtp85) cc_final: 0.7346 (mmm-85) REVERT: h 71 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8632 (pp) REVERT: h 151 TYR cc_start: 0.8646 (m-80) cc_final: 0.8435 (m-80) REVERT: h 167 ARG cc_start: 0.8854 (OUTLIER) cc_final: 0.8154 (ttt90) REVERT: i 32 ARG cc_start: 0.8914 (mpp80) cc_final: 0.8658 (mpp80) REVERT: i 77 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7464 (mm-30) REVERT: i 106 GLU cc_start: 0.8317 (pm20) cc_final: 0.8111 (mp0) REVERT: i 129 ASP cc_start: 0.8071 (m-30) cc_final: 0.7512 (m-30) REVERT: i 148 GLN cc_start: 0.7991 (mt0) cc_final: 0.7718 (mt0) REVERT: i 158 GLU cc_start: 0.7052 (mm-30) cc_final: 0.6669 (tm-30) REVERT: i 167 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8244 (ttt180) REVERT: j 32 ARG cc_start: 0.8873 (mpp80) cc_final: 0.8660 (mpp80) REVERT: j 77 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7546 (mm-30) REVERT: j 106 GLU cc_start: 0.8309 (pm20) cc_final: 0.8070 (mp0) REVERT: j 129 ASP cc_start: 0.8178 (m-30) cc_final: 0.7635 (m-30) REVERT: j 158 GLU cc_start: 0.7061 (mm-30) cc_final: 0.6642 (tm-30) REVERT: j 167 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.8274 (ttt180) REVERT: k 63 ARG cc_start: 0.8042 (mtp85) cc_final: 0.7379 (mmm-85) REVERT: k 71 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8654 (pp) REVERT: k 167 ARG cc_start: 0.8831 (OUTLIER) cc_final: 0.7527 (ttt180) REVERT: l 63 ARG cc_start: 0.8022 (mtp85) cc_final: 0.7335 (mmm-85) REVERT: l 71 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8610 (pp) REVERT: l 77 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7334 (mm-30) REVERT: l 129 ASP cc_start: 0.8056 (OUTLIER) cc_final: 0.7854 (m-30) REVERT: l 139 ARG cc_start: 0.6979 (mtt180) cc_final: 0.6756 (mtt-85) REVERT: l 167 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.7259 (ttt180) REVERT: m 106 GLU cc_start: 0.8308 (pm20) cc_final: 0.8070 (mp0) REVERT: m 129 ASP cc_start: 0.8174 (m-30) cc_final: 0.7632 (m-30) REVERT: m 158 GLU cc_start: 0.7102 (mm-30) cc_final: 0.6840 (mm-30) REVERT: m 167 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8274 (ttt180) REVERT: n 78 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8752 (pt) REVERT: n 129 ASP cc_start: 0.8089 (OUTLIER) cc_final: 0.7398 (p0) REVERT: n 167 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8491 (ttt180) REVERT: o 63 ARG cc_start: 0.8458 (mmm-85) cc_final: 0.8215 (mmm-85) REVERT: o 66 MET cc_start: 0.8386 (tpt) cc_final: 0.8179 (tpt) REVERT: o 77 GLU cc_start: 0.7402 (mm-30) cc_final: 0.6969 (mm-30) REVERT: o 129 ASP cc_start: 0.8165 (m-30) cc_final: 0.7762 (m-30) REVERT: o 148 GLN cc_start: 0.8088 (mt0) cc_final: 0.7872 (mt0) REVERT: p 129 ASP cc_start: 0.8387 (OUTLIER) cc_final: 0.8096 (m-30) REVERT: p 167 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.7953 (ttt180) REVERT: q 63 ARG cc_start: 0.8198 (mtp85) cc_final: 0.7714 (mmm-85) REVERT: r 129 ASP cc_start: 0.8347 (OUTLIER) cc_final: 0.7991 (m-30) REVERT: r 167 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.7975 (ttt180) REVERT: s 32 ARG cc_start: 0.8942 (mpp80) cc_final: 0.8443 (mpp80) REVERT: s 50 GLU cc_start: 0.7546 (tt0) cc_final: 0.7230 (tt0) REVERT: s 71 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8609 (pp) REVERT: s 74 ARG cc_start: 0.8184 (mmm160) cc_final: 0.7784 (mmm160) REVERT: s 78 LEU cc_start: 0.9088 (OUTLIER) cc_final: 0.8786 (pt) REVERT: s 158 GLU cc_start: 0.6544 (mm-30) cc_final: 0.6231 (mm-30) REVERT: s 167 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.8427 (ttt180) REVERT: t 71 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8790 (pp) REVERT: t 78 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8794 (pt) REVERT: t 158 GLU cc_start: 0.6957 (mm-30) cc_final: 0.6751 (tm-30) REVERT: t 167 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8438 (ttt180) REVERT: u 63 ARG cc_start: 0.8047 (mtp85) cc_final: 0.7367 (mmm-85) REVERT: u 71 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8596 (pp) REVERT: u 158 GLU cc_start: 0.6745 (mm-30) cc_final: 0.6490 (tm-30) REVERT: u 167 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.7087 (ttt180) REVERT: v 106 GLU cc_start: 0.8308 (pm20) cc_final: 0.8070 (mp0) REVERT: v 129 ASP cc_start: 0.8174 (m-30) cc_final: 0.7632 (m-30) REVERT: v 158 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6840 (mm-30) REVERT: v 167 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8274 (ttt180) REVERT: w 63 ARG cc_start: 0.8182 (mtp85) cc_final: 0.7691 (mmm-85) REVERT: w 77 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7191 (mm-30) REVERT: w 148 GLN cc_start: 0.8112 (mt0) cc_final: 0.7854 (mt0) REVERT: x 167 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.7980 (ttt180) outliers start: 650 outliers final: 338 residues processed: 2674 average time/residue: 0.6782 time to fit residues: 2999.6100 Evaluate side-chains 2559 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 438 poor density : 2121 time to evaluate : 6.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 HIS Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 129 ASP Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 167 ARG Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 35 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 167 ARG Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 167 ARG Chi-restraints excluded: chain E residue 33 VAL Chi-restraints excluded: chain E residue 36 HIS Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 129 ASP Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain E residue 167 ARG Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 129 ASP Chi-restraints excluded: chain F residue 138 ILE Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 167 ARG Chi-restraints excluded: chain F residue 172 VAL Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain G residue 167 ARG Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 36 HIS Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 115 ILE Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 167 ARG Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain I residue 167 ARG Chi-restraints excluded: chain J residue 35 VAL Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 125 VAL Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 71 LEU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 154 MET Chi-restraints excluded: chain K residue 167 ARG Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 36 HIS Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 115 ILE Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 35 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 129 ASP Chi-restraints excluded: chain M residue 138 ILE Chi-restraints excluded: chain M residue 154 MET Chi-restraints excluded: chain M residue 167 ARG Chi-restraints excluded: chain M residue 172 VAL Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 71 LEU Chi-restraints excluded: chain N residue 125 VAL Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 129 ASP Chi-restraints excluded: chain O residue 138 ILE Chi-restraints excluded: chain O residue 154 MET Chi-restraints excluded: chain O residue 167 ARG Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 78 LEU Chi-restraints excluded: chain P residue 138 ILE Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 ARG Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 35 VAL Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 129 ASP Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 154 MET Chi-restraints excluded: chain Q residue 167 ARG Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain R residue 33 VAL Chi-restraints excluded: chain R residue 36 HIS Chi-restraints excluded: chain R residue 46 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 71 LEU Chi-restraints excluded: chain R residue 125 VAL Chi-restraints excluded: chain R residue 129 ASP Chi-restraints excluded: chain R residue 138 ILE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain R residue 167 ARG Chi-restraints excluded: chain S residue 35 VAL Chi-restraints excluded: chain S residue 71 LEU Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain T residue 35 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 71 LEU Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 167 ARG Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 138 ILE Chi-restraints excluded: chain U residue 154 MET Chi-restraints excluded: chain U residue 167 ARG Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 71 LEU Chi-restraints excluded: chain V residue 125 VAL Chi-restraints excluded: chain V residue 129 ASP Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 129 ASP Chi-restraints excluded: chain W residue 138 ILE Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 167 ARG Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 35 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 167 ARG Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 125 VAL Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Z residue 36 HIS Chi-restraints excluded: chain Z residue 71 LEU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 115 ILE Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 160 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 78 LEU Chi-restraints excluded: chain 0 residue 115 ILE Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 162 THR Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 0 residue 172 VAL Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 115 ILE Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 129 ASP Chi-restraints excluded: chain 1 residue 162 THR Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 78 LEU Chi-restraints excluded: chain 2 residue 115 ILE Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 162 THR Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 35 VAL Chi-restraints excluded: chain 3 residue 46 VAL Chi-restraints excluded: chain 3 residue 71 LEU Chi-restraints excluded: chain 3 residue 78 LEU Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 125 VAL Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 6 residue 33 VAL Chi-restraints excluded: chain 6 residue 36 HIS Chi-restraints excluded: chain 6 residue 46 VAL Chi-restraints excluded: chain 6 residue 51 ILE Chi-restraints excluded: chain 6 residue 71 LEU Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 129 ASP Chi-restraints excluded: chain 6 residue 138 ILE Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 6 residue 167 ARG Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 35 VAL Chi-restraints excluded: chain 7 residue 46 VAL Chi-restraints excluded: chain 7 residue 71 LEU Chi-restraints excluded: chain 7 residue 78 LEU Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 33 VAL Chi-restraints excluded: chain 8 residue 36 HIS Chi-restraints excluded: chain 8 residue 51 ILE Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 115 ILE Chi-restraints excluded: chain 8 residue 125 VAL Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 35 VAL Chi-restraints excluded: chain 9 residue 46 VAL Chi-restraints excluded: chain 9 residue 71 LEU Chi-restraints excluded: chain 9 residue 78 LEU Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 154 MET Chi-restraints excluded: chain 9 residue 167 ARG Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 36 HIS Chi-restraints excluded: chain c residue 51 ILE Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 115 ILE Chi-restraints excluded: chain c residue 125 VAL Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain d residue 36 HIS Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 160 VAL Chi-restraints excluded: chain d residue 162 THR Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 115 ILE Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 129 ASP Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 115 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 129 ASP Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 162 THR Chi-restraints excluded: chain f residue 167 ARG Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 115 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 129 ASP Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain g residue 162 THR Chi-restraints excluded: chain g residue 167 ARG Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain h residue 167 ARG Chi-restraints excluded: chain i residue 35 VAL Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 167 ARG Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 125 VAL Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 129 ASP Chi-restraints excluded: chain l residue 138 ILE Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain l residue 167 ARG Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 115 ILE Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 129 ASP Chi-restraints excluded: chain n residue 162 THR Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 36 HIS Chi-restraints excluded: chain o residue 51 ILE Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 115 ILE Chi-restraints excluded: chain o residue 125 VAL Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 35 VAL Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 71 LEU Chi-restraints excluded: chain p residue 78 LEU Chi-restraints excluded: chain p residue 129 ASP Chi-restraints excluded: chain p residue 138 ILE Chi-restraints excluded: chain p residue 154 MET Chi-restraints excluded: chain p residue 167 ARG Chi-restraints excluded: chain p residue 172 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 71 LEU Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 129 ASP Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 35 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 71 LEU Chi-restraints excluded: chain r residue 78 LEU Chi-restraints excluded: chain r residue 129 ASP Chi-restraints excluded: chain r residue 138 ILE Chi-restraints excluded: chain r residue 154 MET Chi-restraints excluded: chain r residue 167 ARG Chi-restraints excluded: chain r residue 172 VAL Chi-restraints excluded: chain s residue 36 HIS Chi-restraints excluded: chain s residue 71 LEU Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 115 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain s residue 162 THR Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 71 LEU Chi-restraints excluded: chain t residue 78 LEU Chi-restraints excluded: chain t residue 115 ILE Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 162 THR Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain t residue 172 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain u residue 167 ARG Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 36 HIS Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 71 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 115 ILE Chi-restraints excluded: chain w residue 125 VAL Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 35 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 78 LEU Chi-restraints excluded: chain x residue 167 ARG Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 755 optimal weight: 4.9990 chunk 574 optimal weight: 8.9990 chunk 396 optimal weight: 8.9990 chunk 84 optimal weight: 5.9990 chunk 364 optimal weight: 10.0000 chunk 513 optimal weight: 9.9990 chunk 766 optimal weight: 9.9990 chunk 811 optimal weight: 1.9990 chunk 400 optimal weight: 6.9990 chunk 726 optimal weight: 2.9990 chunk 218 optimal weight: 2.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 123 ASN ** F 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 148 GLN ** M 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 123 ASN ** T 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 123 ASN ** 7 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 123 ASN c 123 ASN ** d 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** o 123 ASN ** p 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.3141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.064 68220 Z= 0.479 Angle : 0.661 7.450 92160 Z= 0.350 Chirality : 0.051 0.206 11100 Planarity : 0.006 0.052 11400 Dihedral : 7.988 59.573 9635 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 19.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.73 % Favored : 89.27 % Rotamer: Outliers : 10.10 % Allowed : 20.10 % Favored : 69.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.44 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -2.01 (0.08), residues: 4020 loop : -2.52 (0.09), residues: 4620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP 7 93 HIS 0.004 0.001 HIS A 166 PHE 0.015 0.002 PHE c 134 TYR 0.028 0.002 TYR M 151 ARG 0.006 0.001 ARG a 74 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2920 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 770 poor density : 2150 time to evaluate : 6.324 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8772 (mpp80) cc_final: 0.8220 (mpp80) REVERT: A 45 ASP cc_start: 0.7613 (OUTLIER) cc_final: 0.7202 (m-30) REVERT: A 71 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8873 (pp) REVERT: A 78 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.8824 (pt) REVERT: A 129 ASP cc_start: 0.8169 (OUTLIER) cc_final: 0.7572 (p0) REVERT: A 158 GLU cc_start: 0.6824 (mm-30) cc_final: 0.6570 (mm-30) REVERT: A 167 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8333 (ttt180) REVERT: B 74 ARG cc_start: 0.8492 (mmm160) cc_final: 0.8213 (mmm160) REVERT: B 167 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.8145 (ttt180) REVERT: C 77 GLU cc_start: 0.7688 (mm-30) cc_final: 0.7379 (mm-30) REVERT: C 129 ASP cc_start: 0.8261 (m-30) cc_final: 0.7813 (m-30) REVERT: C 158 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6360 (tm-30) REVERT: C 167 ARG cc_start: 0.8747 (OUTLIER) cc_final: 0.8268 (ttt180) REVERT: D 32 ARG cc_start: 0.8906 (mpp80) cc_final: 0.8660 (mpp80) REVERT: D 37 GLN cc_start: 0.8264 (OUTLIER) cc_final: 0.8051 (mt0) REVERT: D 77 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7427 (mm-30) REVERT: D 129 ASP cc_start: 0.8282 (m-30) cc_final: 0.7796 (m-30) REVERT: D 148 GLN cc_start: 0.7969 (mt0) cc_final: 0.7722 (mt0) REVERT: D 158 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6766 (mm-30) REVERT: D 167 ARG cc_start: 0.8816 (OUTLIER) cc_final: 0.8328 (ttt180) REVERT: E 77 GLU cc_start: 0.7466 (mm-30) cc_final: 0.6683 (mm-30) REVERT: E 148 GLN cc_start: 0.8176 (mt0) cc_final: 0.7877 (mt0) REVERT: E 157 SER cc_start: 0.8948 (m) cc_final: 0.7945 (t) REVERT: E 158 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6498 (mm-30) REVERT: F 167 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8494 (ttt180) REVERT: G 71 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8839 (pp) REVERT: G 158 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6763 (mm-30) REVERT: G 167 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.7781 (ttt180) REVERT: H 66 MET cc_start: 0.8531 (tpt) cc_final: 0.8248 (tpt) REVERT: H 77 GLU cc_start: 0.7313 (mm-30) cc_final: 0.6876 (mm-30) REVERT: H 148 GLN cc_start: 0.8137 (mt0) cc_final: 0.7882 (mt0) REVERT: H 167 ARG cc_start: 0.8925 (OUTLIER) cc_final: 0.8714 (ttt-90) REVERT: I 71 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8839 (pp) REVERT: I 158 GLU cc_start: 0.7025 (mm-30) cc_final: 0.6763 (mm-30) REVERT: I 167 ARG cc_start: 0.8848 (OUTLIER) cc_final: 0.7781 (ttt180) REVERT: J 32 ARG cc_start: 0.8924 (mpp80) cc_final: 0.8670 (mpp80) REVERT: J 129 ASP cc_start: 0.8260 (m-30) cc_final: 0.7616 (m-30) REVERT: J 158 GLU cc_start: 0.7032 (mm-30) cc_final: 0.6727 (mm-30) REVERT: J 167 ARG cc_start: 0.8744 (OUTLIER) cc_final: 0.8245 (ttt180) REVERT: K 106 GLU cc_start: 0.8173 (pm20) cc_final: 0.7942 (mp0) REVERT: K 108 CYS cc_start: 0.8136 (m) cc_final: 0.7712 (m) REVERT: K 167 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.8505 (ttt180) REVERT: L 66 MET cc_start: 0.8537 (tpt) cc_final: 0.8256 (tpt) REVERT: L 77 GLU cc_start: 0.7414 (mm-30) cc_final: 0.6983 (mm-30) REVERT: L 148 GLN cc_start: 0.8137 (mt0) cc_final: 0.7881 (mt0) REVERT: M 167 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8494 (ttt180) REVERT: O 129 ASP cc_start: 0.8315 (OUTLIER) cc_final: 0.8071 (m-30) REVERT: O 167 ARG cc_start: 0.8731 (OUTLIER) cc_final: 0.8470 (ttt180) REVERT: P 71 LEU cc_start: 0.9233 (OUTLIER) cc_final: 0.8841 (pp) REVERT: P 77 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7298 (mm-30) REVERT: P 78 LEU cc_start: 0.9083 (OUTLIER) cc_final: 0.8714 (pt) REVERT: P 167 ARG cc_start: 0.8857 (OUTLIER) cc_final: 0.7697 (ttt180) REVERT: Q 129 ASP cc_start: 0.8315 (OUTLIER) cc_final: 0.8072 (m-30) REVERT: Q 167 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8474 (ttt180) REVERT: R 77 GLU cc_start: 0.7466 (mm-30) cc_final: 0.6683 (mm-30) REVERT: R 148 GLN cc_start: 0.8176 (mt0) cc_final: 0.7877 (mt0) REVERT: R 157 SER cc_start: 0.8948 (m) cc_final: 0.7946 (t) REVERT: R 158 GLU cc_start: 0.6787 (mm-30) cc_final: 0.6498 (mm-30) REVERT: S 77 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7380 (mm-30) REVERT: S 129 ASP cc_start: 0.8261 (m-30) cc_final: 0.7813 (m-30) REVERT: S 158 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6360 (tm-30) REVERT: S 167 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.8269 (ttt180) REVERT: T 32 ARG cc_start: 0.8906 (mpp80) cc_final: 0.8659 (mpp80) REVERT: T 37 GLN cc_start: 0.8264 (OUTLIER) cc_final: 0.8054 (mt0) REVERT: T 77 GLU cc_start: 0.7661 (mm-30) cc_final: 0.7425 (mm-30) REVERT: T 129 ASP cc_start: 0.8283 (m-30) cc_final: 0.7795 (m-30) REVERT: T 148 GLN cc_start: 0.7985 (mt0) cc_final: 0.7726 (mt0) REVERT: T 158 GLU cc_start: 0.7120 (mm-30) cc_final: 0.6768 (mm-30) REVERT: T 167 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.8329 (ttt180) REVERT: U 106 GLU cc_start: 0.8173 (pm20) cc_final: 0.7942 (mp0) REVERT: U 108 CYS cc_start: 0.8137 (m) cc_final: 0.7712 (m) REVERT: U 167 ARG cc_start: 0.8749 (OUTLIER) cc_final: 0.8505 (ttt180) REVERT: W 71 LEU cc_start: 0.9237 (OUTLIER) cc_final: 0.8846 (pp) REVERT: W 74 ARG cc_start: 0.8249 (mmm160) cc_final: 0.8009 (mmm160) REVERT: W 77 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7418 (mm-30) REVERT: W 78 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8677 (pt) REVERT: W 167 ARG cc_start: 0.8857 (OUTLIER) cc_final: 0.7627 (ttt180) REVERT: X 74 ARG cc_start: 0.8492 (mmm160) cc_final: 0.8210 (mmm160) REVERT: X 167 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.8144 (ttt180) REVERT: Y 32 ARG cc_start: 0.8928 (mpp80) cc_final: 0.8682 (mpp80) REVERT: Y 129 ASP cc_start: 0.8285 (m-30) cc_final: 0.7628 (m-30) REVERT: Y 158 GLU cc_start: 0.7033 (mm-30) cc_final: 0.6728 (mm-30) REVERT: Y 167 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8245 (ttt180) REVERT: Z 37 GLN cc_start: 0.8545 (OUTLIER) cc_final: 0.8210 (pt0) REVERT: Z 45 ASP cc_start: 0.7619 (OUTLIER) cc_final: 0.7211 (m-30) REVERT: Z 71 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8861 (pp) REVERT: Z 73 MET cc_start: 0.8733 (ptt) cc_final: 0.8486 (ptm) REVERT: Z 78 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8773 (pt) REVERT: Z 151 TYR cc_start: 0.8924 (m-80) cc_final: 0.8524 (m-80) REVERT: Z 158 GLU cc_start: 0.6727 (mm-30) cc_final: 0.6524 (mm-30) REVERT: Z 167 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8459 (ttt180) REVERT: 0 71 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8867 (pp) REVERT: 0 77 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7638 (mm-30) REVERT: 0 78 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8751 (pt) REVERT: 0 151 TYR cc_start: 0.8946 (m-80) cc_final: 0.8709 (m-80) REVERT: 0 167 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8553 (ttt180) REVERT: 1 37 GLN cc_start: 0.8436 (OUTLIER) cc_final: 0.8236 (pt0) REVERT: 1 78 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8847 (pt) REVERT: 1 129 ASP cc_start: 0.8214 (OUTLIER) cc_final: 0.7435 (p0) REVERT: 1 151 TYR cc_start: 0.8936 (m-80) cc_final: 0.8664 (m-80) REVERT: 1 167 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.8459 (ttt180) REVERT: 2 71 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8866 (pp) REVERT: 2 77 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7638 (mm-30) REVERT: 2 78 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8751 (pt) REVERT: 2 151 TYR cc_start: 0.8946 (m-80) cc_final: 0.8709 (m-80) REVERT: 2 167 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8553 (ttt180) REVERT: 3 129 ASP cc_start: 0.8230 (OUTLIER) cc_final: 0.8002 (m-30) REVERT: 3 167 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.8477 (ttt180) REVERT: 4 71 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8838 (pp) REVERT: 4 129 ASP cc_start: 0.8217 (m-30) cc_final: 0.7987 (m-30) REVERT: 4 158 GLU cc_start: 0.6911 (mm-30) cc_final: 0.6579 (mm-30) REVERT: 4 167 ARG cc_start: 0.8873 (OUTLIER) cc_final: 0.8144 (ttt90) REVERT: 5 32 ARG cc_start: 0.8928 (mpp80) cc_final: 0.8682 (mpp80) REVERT: 5 129 ASP cc_start: 0.8288 (m-30) cc_final: 0.7659 (m-30) REVERT: 5 158 GLU cc_start: 0.7033 (mm-30) cc_final: 0.6728 (mm-30) REVERT: 5 167 ARG cc_start: 0.8743 (OUTLIER) cc_final: 0.8244 (ttt180) REVERT: 6 77 GLU cc_start: 0.7467 (mm-30) cc_final: 0.6683 (mm-30) REVERT: 6 148 GLN cc_start: 0.8176 (mt0) cc_final: 0.7877 (mt0) REVERT: 6 157 SER cc_start: 0.8948 (m) cc_final: 0.7945 (t) REVERT: 6 158 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6498 (mm-30) REVERT: 7 129 ASP cc_start: 0.8230 (OUTLIER) cc_final: 0.8004 (m-30) REVERT: 7 167 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.8477 (ttt180) REVERT: 8 66 MET cc_start: 0.8549 (tpt) cc_final: 0.8279 (tpt) REVERT: 8 77 GLU cc_start: 0.7294 (mm-30) cc_final: 0.6856 (mm-30) REVERT: 8 148 GLN cc_start: 0.8159 (mt0) cc_final: 0.7826 (mt0) REVERT: 9 106 GLU cc_start: 0.8176 (pm20) cc_final: 0.7946 (mp0) REVERT: 9 108 CYS cc_start: 0.8138 (m) cc_final: 0.7714 (m) REVERT: 9 167 ARG cc_start: 0.8751 (OUTLIER) cc_final: 0.8505 (ttt180) REVERT: a 77 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7380 (mm-30) REVERT: a 129 ASP cc_start: 0.8261 (m-30) cc_final: 0.7813 (m-30) REVERT: a 158 GLU cc_start: 0.7013 (mm-30) cc_final: 0.6360 (tm-30) REVERT: a 167 ARG cc_start: 0.8747 (OUTLIER) cc_final: 0.8268 (ttt180) REVERT: b 71 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8838 (pp) REVERT: b 129 ASP cc_start: 0.8217 (m-30) cc_final: 0.7987 (m-30) REVERT: b 158 GLU cc_start: 0.6910 (mm-30) cc_final: 0.6579 (mm-30) REVERT: b 167 ARG cc_start: 0.8873 (OUTLIER) cc_final: 0.8144 (ttt90) REVERT: c 66 MET cc_start: 0.8550 (tpt) cc_final: 0.8279 (tpt) REVERT: c 77 GLU cc_start: 0.7294 (mm-30) cc_final: 0.6856 (mm-30) REVERT: c 148 GLN cc_start: 0.8159 (mt0) cc_final: 0.7826 (mt0) REVERT: d 37 GLN cc_start: 0.8546 (OUTLIER) cc_final: 0.8210 (pt0) REVERT: d 45 ASP cc_start: 0.7620 (OUTLIER) cc_final: 0.7211 (m-30) REVERT: d 71 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8862 (pp) REVERT: d 73 MET cc_start: 0.8735 (ptt) cc_final: 0.8486 (ptm) REVERT: d 78 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8773 (pt) REVERT: d 151 TYR cc_start: 0.8923 (m-80) cc_final: 0.8524 (m-80) REVERT: d 158 GLU cc_start: 0.6726 (mm-30) cc_final: 0.6524 (mm-30) REVERT: d 167 ARG cc_start: 0.8734 (OUTLIER) cc_final: 0.8458 (ttt180) REVERT: e 37 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.8236 (pt0) REVERT: e 78 LEU cc_start: 0.9117 (OUTLIER) cc_final: 0.8847 (pt) REVERT: e 129 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7436 (p0) REVERT: e 151 TYR cc_start: 0.8936 (m-80) cc_final: 0.8663 (m-80) REVERT: e 167 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.8458 (ttt180) REVERT: f 32 ARG cc_start: 0.8773 (mpp80) cc_final: 0.8220 (mpp80) REVERT: f 45 ASP cc_start: 0.7622 (OUTLIER) cc_final: 0.7213 (m-30) REVERT: f 78 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8742 (pt) REVERT: f 129 ASP cc_start: 0.8201 (OUTLIER) cc_final: 0.7583 (p0) REVERT: f 158 GLU cc_start: 0.6868 (mm-30) cc_final: 0.6667 (mm-30) REVERT: f 167 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8338 (ttt180) REVERT: g 32 ARG cc_start: 0.8773 (mpp80) cc_final: 0.8221 (mpp80) REVERT: g 45 ASP cc_start: 0.7609 (OUTLIER) cc_final: 0.7195 (m-30) REVERT: g 78 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8841 (pt) REVERT: g 129 ASP cc_start: 0.8204 (OUTLIER) cc_final: 0.7582 (p0) REVERT: g 158 GLU cc_start: 0.6883 (mm-30) cc_final: 0.6644 (mm-30) REVERT: g 167 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8337 (ttt180) REVERT: h 167 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.8144 (ttt180) REVERT: i 32 ARG cc_start: 0.8905 (mpp80) cc_final: 0.8658 (mpp80) REVERT: i 37 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.8050 (mt0) REVERT: i 77 GLU cc_start: 0.7696 (mm-30) cc_final: 0.7452 (mm-30) REVERT: i 129 ASP cc_start: 0.8261 (m-30) cc_final: 0.7816 (m-30) REVERT: i 148 GLN cc_start: 0.7970 (mt0) cc_final: 0.7728 (mt0) REVERT: i 158 GLU cc_start: 0.7051 (mm-30) cc_final: 0.6474 (mm-30) REVERT: i 167 ARG cc_start: 0.8817 (OUTLIER) cc_final: 0.8327 (ttt180) REVERT: j 77 GLU cc_start: 0.7791 (mm-30) cc_final: 0.7552 (mm-30) REVERT: j 106 GLU cc_start: 0.8289 (pm20) cc_final: 0.8064 (mp0) REVERT: j 129 ASP cc_start: 0.8275 (m-30) cc_final: 0.7785 (m-30) REVERT: j 158 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6694 (mm-30) REVERT: j 167 ARG cc_start: 0.8741 (OUTLIER) cc_final: 0.8226 (ttt180) REVERT: k 71 LEU cc_start: 0.9243 (OUTLIER) cc_final: 0.8838 (pp) REVERT: k 129 ASP cc_start: 0.8216 (m-30) cc_final: 0.7987 (m-30) REVERT: k 158 GLU cc_start: 0.6911 (mm-30) cc_final: 0.6579 (mm-30) REVERT: k 167 ARG cc_start: 0.8873 (OUTLIER) cc_final: 0.8144 (ttt90) REVERT: l 71 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8847 (pp) REVERT: l 74 ARG cc_start: 0.8249 (mmm160) cc_final: 0.8009 (mmm160) REVERT: l 77 GLU cc_start: 0.7630 (mm-30) cc_final: 0.7419 (mm-30) REVERT: l 78 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8677 (pt) REVERT: l 167 ARG cc_start: 0.8857 (OUTLIER) cc_final: 0.7627 (ttt180) REVERT: m 106 GLU cc_start: 0.8289 (pm20) cc_final: 0.8066 (mp0) REVERT: m 123 ASN cc_start: 0.8564 (m-40) cc_final: 0.8363 (m-40) REVERT: m 129 ASP cc_start: 0.8288 (m-30) cc_final: 0.7780 (m-30) REVERT: m 158 GLU cc_start: 0.7075 (mm-30) cc_final: 0.6780 (mm-30) REVERT: m 167 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8229 (ttt180) REVERT: n 78 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8870 (pt) REVERT: n 129 ASP cc_start: 0.8215 (OUTLIER) cc_final: 0.7398 (p0) REVERT: n 151 TYR cc_start: 0.8935 (m-80) cc_final: 0.8671 (m-80) REVERT: n 167 ARG cc_start: 0.8714 (OUTLIER) cc_final: 0.8460 (ttt180) REVERT: o 66 MET cc_start: 0.8550 (tpt) cc_final: 0.8280 (tpt) REVERT: o 77 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6863 (mm-30) REVERT: o 148 GLN cc_start: 0.8159 (mt0) cc_final: 0.7826 (mt0) REVERT: p 129 ASP cc_start: 0.8315 (OUTLIER) cc_final: 0.8072 (m-30) REVERT: p 167 ARG cc_start: 0.8735 (OUTLIER) cc_final: 0.8474 (ttt180) REVERT: r 167 ARG cc_start: 0.8742 (OUTLIER) cc_final: 0.8493 (ttt180) REVERT: s 32 ARG cc_start: 0.8910 (mpp80) cc_final: 0.8225 (mpp80) REVERT: s 37 GLN cc_start: 0.8549 (OUTLIER) cc_final: 0.8211 (pt0) REVERT: s 45 ASP cc_start: 0.7619 (OUTLIER) cc_final: 0.7210 (m-30) REVERT: s 71 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8864 (pp) REVERT: s 73 MET cc_start: 0.8735 (ptt) cc_final: 0.8488 (ptm) REVERT: s 78 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8788 (pt) REVERT: s 151 TYR cc_start: 0.8924 (m-80) cc_final: 0.8525 (m-80) REVERT: s 167 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8448 (ttt180) REVERT: t 71 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8866 (pp) REVERT: t 77 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7638 (mm-30) REVERT: t 78 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8751 (pt) REVERT: t 151 TYR cc_start: 0.8947 (m-80) cc_final: 0.8709 (m-80) REVERT: t 167 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8552 (ttt180) REVERT: u 71 LEU cc_start: 0.9253 (OUTLIER) cc_final: 0.8840 (pp) REVERT: u 167 ARG cc_start: 0.8847 (OUTLIER) cc_final: 0.7780 (ttt180) REVERT: v 106 GLU cc_start: 0.8289 (pm20) cc_final: 0.8067 (mp0) REVERT: v 123 ASN cc_start: 0.8564 (m-40) cc_final: 0.8362 (m-40) REVERT: v 129 ASP cc_start: 0.8288 (m-30) cc_final: 0.7781 (m-30) REVERT: v 158 GLU cc_start: 0.7074 (mm-30) cc_final: 0.6778 (mm-30) REVERT: v 167 ARG cc_start: 0.8745 (OUTLIER) cc_final: 0.8230 (ttt180) REVERT: w 66 MET cc_start: 0.8538 (tpt) cc_final: 0.8256 (tpt) REVERT: w 77 GLU cc_start: 0.7411 (mm-30) cc_final: 0.6974 (mm-30) REVERT: w 148 GLN cc_start: 0.8136 (mt0) cc_final: 0.7881 (mt0) REVERT: x 74 ARG cc_start: 0.8272 (mmm160) cc_final: 0.7772 (mmm160) REVERT: x 167 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.8476 (ttt180) outliers start: 770 outliers final: 469 residues processed: 2652 average time/residue: 0.6575 time to fit residues: 2917.1571 Evaluate side-chains 2615 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 574 poor density : 2041 time to evaluate : 6.276 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 ASP Chi-restraints excluded: chain A residue 71 LEU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 129 ASP Chi-restraints excluded: chain A residue 162 THR Chi-restraints excluded: chain A residue 167 ARG Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 35 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 125 VAL Chi-restraints excluded: chain B residue 129 ASP Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 167 ARG Chi-restraints excluded: chain B residue 172 VAL Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 36 HIS Chi-restraints excluded: chain C residue 71 LEU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 125 VAL Chi-restraints excluded: chain C residue 160 VAL Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 36 HIS Chi-restraints excluded: chain D residue 37 GLN Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 125 VAL Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 167 ARG Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain E residue 45 ASP Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 129 ASP Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 28 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 37 GLN Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 138 ILE Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain F residue 167 ARG Chi-restraints excluded: chain F residue 172 VAL Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 35 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 125 VAL Chi-restraints excluded: chain G residue 129 ASP Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain G residue 167 ARG Chi-restraints excluded: chain G residue 172 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 167 ARG Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 129 ASP Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain I residue 167 ARG Chi-restraints excluded: chain I residue 172 VAL Chi-restraints excluded: chain J residue 35 VAL Chi-restraints excluded: chain J residue 36 HIS Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 125 VAL Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain J residue 172 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 35 VAL Chi-restraints excluded: chain K residue 37 GLN Chi-restraints excluded: chain K residue 46 VAL Chi-restraints excluded: chain K residue 71 LEU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 154 MET Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 167 ARG Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 33 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 35 VAL Chi-restraints excluded: chain M residue 37 GLN Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 71 LEU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 138 ILE Chi-restraints excluded: chain M residue 154 MET Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain M residue 167 ARG Chi-restraints excluded: chain M residue 172 VAL Chi-restraints excluded: chain N residue 33 VAL Chi-restraints excluded: chain N residue 36 HIS Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 71 LEU Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 125 VAL Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 71 LEU Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 125 VAL Chi-restraints excluded: chain O residue 129 ASP Chi-restraints excluded: chain O residue 154 MET Chi-restraints excluded: chain O residue 165 GLU Chi-restraints excluded: chain O residue 167 ARG Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 35 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 78 LEU Chi-restraints excluded: chain P residue 125 VAL Chi-restraints excluded: chain P residue 129 ASP Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 ARG Chi-restraints excluded: chain P residue 172 VAL Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 35 VAL Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 71 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 125 VAL Chi-restraints excluded: chain Q residue 129 ASP Chi-restraints excluded: chain Q residue 154 MET Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 167 ARG Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain R residue 45 ASP Chi-restraints excluded: chain R residue 46 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 71 LEU Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 125 VAL Chi-restraints excluded: chain R residue 129 ASP Chi-restraints excluded: chain R residue 138 ILE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 35 VAL Chi-restraints excluded: chain S residue 36 HIS Chi-restraints excluded: chain S residue 71 LEU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 125 VAL Chi-restraints excluded: chain S residue 160 VAL Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain S residue 172 VAL Chi-restraints excluded: chain T residue 35 VAL Chi-restraints excluded: chain T residue 36 HIS Chi-restraints excluded: chain T residue 37 GLN Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 71 LEU Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 125 VAL Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 167 ARG Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 35 VAL Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 138 ILE Chi-restraints excluded: chain U residue 154 MET Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 167 ARG Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 33 VAL Chi-restraints excluded: chain V residue 36 HIS Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 71 LEU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 125 VAL Chi-restraints excluded: chain V residue 129 ASP Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 35 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 78 LEU Chi-restraints excluded: chain W residue 125 VAL Chi-restraints excluded: chain W residue 129 ASP Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 167 ARG Chi-restraints excluded: chain W residue 172 VAL Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 35 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 125 VAL Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 167 ARG Chi-restraints excluded: chain X residue 172 VAL Chi-restraints excluded: chain Y residue 35 VAL Chi-restraints excluded: chain Y residue 36 HIS Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 125 VAL Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Y residue 172 VAL Chi-restraints excluded: chain Z residue 36 HIS Chi-restraints excluded: chain Z residue 37 GLN Chi-restraints excluded: chain Z residue 45 ASP Chi-restraints excluded: chain Z residue 71 LEU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 115 ILE Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 71 LEU Chi-restraints excluded: chain 0 residue 78 LEU Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 115 ILE Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 162 THR Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 0 residue 172 VAL Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 37 GLN Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 129 ASP Chi-restraints excluded: chain 1 residue 162 THR Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 1 residue 172 VAL Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 71 LEU Chi-restraints excluded: chain 2 residue 78 LEU Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 115 ILE Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 162 THR Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 35 VAL Chi-restraints excluded: chain 3 residue 46 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 71 LEU Chi-restraints excluded: chain 3 residue 78 LEU Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 35 VAL Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 125 VAL Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 4 residue 172 VAL Chi-restraints excluded: chain 5 residue 35 VAL Chi-restraints excluded: chain 5 residue 36 HIS Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 125 VAL Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 5 residue 172 VAL Chi-restraints excluded: chain 6 residue 45 ASP Chi-restraints excluded: chain 6 residue 46 VAL Chi-restraints excluded: chain 6 residue 51 ILE Chi-restraints excluded: chain 6 residue 71 LEU Chi-restraints excluded: chain 6 residue 78 LEU Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 129 ASP Chi-restraints excluded: chain 6 residue 138 ILE Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 35 VAL Chi-restraints excluded: chain 7 residue 46 VAL Chi-restraints excluded: chain 7 residue 51 ILE Chi-restraints excluded: chain 7 residue 71 LEU Chi-restraints excluded: chain 7 residue 78 LEU Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 33 VAL Chi-restraints excluded: chain 8 residue 51 ILE Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 125 VAL Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 35 VAL Chi-restraints excluded: chain 9 residue 37 GLN Chi-restraints excluded: chain 9 residue 46 VAL Chi-restraints excluded: chain 9 residue 71 LEU Chi-restraints excluded: chain 9 residue 78 LEU Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 154 MET Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain 9 residue 167 ARG Chi-restraints excluded: chain 9 residue 172 VAL Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 36 HIS Chi-restraints excluded: chain a residue 71 LEU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 125 VAL Chi-restraints excluded: chain a residue 160 VAL Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain a residue 172 VAL Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 35 VAL Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 125 VAL Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain b residue 172 VAL Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 51 ILE Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 125 VAL Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain d residue 36 HIS Chi-restraints excluded: chain d residue 37 GLN Chi-restraints excluded: chain d residue 45 ASP Chi-restraints excluded: chain d residue 71 LEU Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 162 THR Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 37 GLN Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 129 ASP Chi-restraints excluded: chain e residue 162 THR Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain e residue 172 VAL Chi-restraints excluded: chain f residue 45 ASP Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 129 ASP Chi-restraints excluded: chain f residue 162 THR Chi-restraints excluded: chain f residue 167 ARG Chi-restraints excluded: chain f residue 172 VAL Chi-restraints excluded: chain g residue 45 ASP Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 129 ASP Chi-restraints excluded: chain g residue 162 THR Chi-restraints excluded: chain g residue 167 ARG Chi-restraints excluded: chain g residue 172 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 35 VAL Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 125 VAL Chi-restraints excluded: chain h residue 129 ASP Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain h residue 167 ARG Chi-restraints excluded: chain h residue 172 VAL Chi-restraints excluded: chain i residue 35 VAL Chi-restraints excluded: chain i residue 36 HIS Chi-restraints excluded: chain i residue 37 GLN Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 71 LEU Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 125 VAL Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 160 VAL Chi-restraints excluded: chain i residue 167 ARG Chi-restraints excluded: chain i residue 172 VAL Chi-restraints excluded: chain j residue 35 VAL Chi-restraints excluded: chain j residue 36 HIS Chi-restraints excluded: chain j residue 71 LEU Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 125 VAL Chi-restraints excluded: chain j residue 160 VAL Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain j residue 172 VAL Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 35 VAL Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 125 VAL Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain k residue 172 VAL Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 35 VAL Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 78 LEU Chi-restraints excluded: chain l residue 125 VAL Chi-restraints excluded: chain l residue 129 ASP Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain l residue 167 ARG Chi-restraints excluded: chain l residue 172 VAL Chi-restraints excluded: chain m residue 35 VAL Chi-restraints excluded: chain m residue 36 HIS Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 125 VAL Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain m residue 172 VAL Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 129 ASP Chi-restraints excluded: chain n residue 162 THR Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain n residue 172 VAL Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 51 ILE Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 125 VAL Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 35 VAL Chi-restraints excluded: chain p residue 46 VAL Chi-restraints excluded: chain p residue 51 ILE Chi-restraints excluded: chain p residue 71 LEU Chi-restraints excluded: chain p residue 78 LEU Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 125 VAL Chi-restraints excluded: chain p residue 129 ASP Chi-restraints excluded: chain p residue 154 MET Chi-restraints excluded: chain p residue 165 GLU Chi-restraints excluded: chain p residue 167 ARG Chi-restraints excluded: chain p residue 172 VAL Chi-restraints excluded: chain q residue 33 VAL Chi-restraints excluded: chain q residue 36 HIS Chi-restraints excluded: chain q residue 51 ILE Chi-restraints excluded: chain q residue 71 LEU Chi-restraints excluded: chain q residue 78 LEU Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 129 ASP Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain r residue 28 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 35 VAL Chi-restraints excluded: chain r residue 37 GLN Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 71 LEU Chi-restraints excluded: chain r residue 78 LEU Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 138 ILE Chi-restraints excluded: chain r residue 154 MET Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain r residue 167 ARG Chi-restraints excluded: chain r residue 172 VAL Chi-restraints excluded: chain s residue 36 HIS Chi-restraints excluded: chain s residue 37 GLN Chi-restraints excluded: chain s residue 45 ASP Chi-restraints excluded: chain s residue 71 LEU Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 115 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 162 THR Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain s residue 172 VAL Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 71 LEU Chi-restraints excluded: chain t residue 78 LEU Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 115 ILE Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 162 THR Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain t residue 172 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 35 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 125 VAL Chi-restraints excluded: chain u residue 129 ASP Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain u residue 167 ARG Chi-restraints excluded: chain u residue 172 VAL Chi-restraints excluded: chain v residue 35 VAL Chi-restraints excluded: chain v residue 36 HIS Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 125 VAL Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain v residue 172 VAL Chi-restraints excluded: chain w residue 33 VAL Chi-restraints excluded: chain w residue 51 ILE Chi-restraints excluded: chain w residue 71 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 125 VAL Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 35 VAL Chi-restraints excluded: chain x residue 46 VAL Chi-restraints excluded: chain x residue 51 ILE Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 78 LEU Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 165 GLU Chi-restraints excluded: chain x residue 167 ARG Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 676 optimal weight: 6.9990 chunk 460 optimal weight: 0.9980 chunk 11 optimal weight: 0.3980 chunk 604 optimal weight: 0.9990 chunk 335 optimal weight: 3.9990 chunk 692 optimal weight: 0.4980 chunk 561 optimal weight: 5.9990 chunk 0 optimal weight: 10.0000 chunk 414 optimal weight: 0.6980 chunk 728 optimal weight: 5.9990 chunk 204 optimal weight: 0.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 GLN ** D 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN I 148 GLN ** M 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** T 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN X 148 GLN ** Z 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 0 148 GLN ** 1 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 148 GLN 4 148 GLN b 148 GLN ** d 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** i 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN l 148 GLN ** r 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 148 GLN u 148 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7916 moved from start: 0.3425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 68220 Z= 0.183 Angle : 0.571 7.593 92160 Z= 0.297 Chirality : 0.049 0.230 11100 Planarity : 0.005 0.045 11400 Dihedral : 7.360 55.452 9631 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 16.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.80 % Favored : 91.20 % Rotamer: Outliers : 7.17 % Allowed : 23.49 % Favored : 69.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.11 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -1.85 (0.08), residues: 4020 loop : -2.23 (0.09), residues: 4620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP i 93 HIS 0.003 0.001 HIS c 149 PHE 0.013 0.002 PHE c 134 TYR 0.020 0.002 TYR 9 151 ARG 0.009 0.000 ARG a 59 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2806 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 546 poor density : 2260 time to evaluate : 6.203 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8579 (mpp80) cc_final: 0.8131 (mpp80) REVERT: A 78 LEU cc_start: 0.8998 (OUTLIER) cc_final: 0.8547 (pt) REVERT: A 129 ASP cc_start: 0.8143 (OUTLIER) cc_final: 0.7788 (m-30) REVERT: A 151 TYR cc_start: 0.8812 (m-80) cc_final: 0.8536 (m-80) REVERT: A 158 GLU cc_start: 0.6398 (mm-30) cc_final: 0.6133 (mm-30) REVERT: B 63 ARG cc_start: 0.8055 (mtp85) cc_final: 0.7318 (mmm-85) REVERT: B 71 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.8912 (pp) REVERT: B 78 LEU cc_start: 0.8840 (OUTLIER) cc_final: 0.8475 (pt) REVERT: B 167 ARG cc_start: 0.8771 (OUTLIER) cc_final: 0.7632 (ttt90) REVERT: C 77 GLU cc_start: 0.7577 (mm-30) cc_final: 0.6198 (mm-30) REVERT: C 129 ASP cc_start: 0.8181 (m-30) cc_final: 0.7524 (m-30) REVERT: C 157 SER cc_start: 0.9067 (m) cc_final: 0.7631 (t) REVERT: C 158 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6269 (mm-30) REVERT: C 167 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.8299 (ttt180) REVERT: D 74 ARG cc_start: 0.8294 (mmm160) cc_final: 0.8045 (mmm160) REVERT: D 77 GLU cc_start: 0.7528 (mm-30) cc_final: 0.6362 (mm-30) REVERT: D 129 ASP cc_start: 0.8288 (m-30) cc_final: 0.7726 (m-30) REVERT: D 157 SER cc_start: 0.9025 (m) cc_final: 0.7573 (t) REVERT: D 158 GLU cc_start: 0.6764 (mm-30) cc_final: 0.6301 (mm-30) REVERT: E 71 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8866 (pp) REVERT: E 77 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6688 (mm-30) REVERT: E 129 ASP cc_start: 0.8249 (m-30) cc_final: 0.7990 (m-30) REVERT: E 148 GLN cc_start: 0.8057 (mt0) cc_final: 0.7822 (mt0) REVERT: E 157 SER cc_start: 0.8893 (m) cc_final: 0.8047 (t) REVERT: F 63 ARG cc_start: 0.8424 (mmm-85) cc_final: 0.8209 (mmm-85) REVERT: F 157 SER cc_start: 0.8892 (m) cc_final: 0.8065 (t) REVERT: F 167 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.7932 (ttt180) REVERT: G 63 ARG cc_start: 0.8075 (mtp85) cc_final: 0.7274 (mmm-85) REVERT: G 71 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8888 (pp) REVERT: G 129 ASP cc_start: 0.8414 (m-30) cc_final: 0.8178 (m-30) REVERT: G 157 SER cc_start: 0.8463 (m) cc_final: 0.7348 (t) REVERT: G 158 GLU cc_start: 0.6694 (mm-30) cc_final: 0.6432 (mm-30) REVERT: H 71 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8868 (pp) REVERT: H 77 GLU cc_start: 0.7203 (mm-30) cc_final: 0.6708 (mm-30) REVERT: H 148 GLN cc_start: 0.8067 (mt0) cc_final: 0.7835 (mt0) REVERT: H 167 ARG cc_start: 0.8948 (OUTLIER) cc_final: 0.8745 (ttt-90) REVERT: I 63 ARG cc_start: 0.8074 (mtp85) cc_final: 0.7274 (mmm-85) REVERT: I 71 LEU cc_start: 0.9201 (OUTLIER) cc_final: 0.8888 (pp) REVERT: I 129 ASP cc_start: 0.8414 (m-30) cc_final: 0.8178 (m-30) REVERT: I 157 SER cc_start: 0.8463 (m) cc_final: 0.7348 (t) REVERT: I 158 GLU cc_start: 0.6694 (mm-30) cc_final: 0.6431 (mm-30) REVERT: J 32 ARG cc_start: 0.8803 (mpp80) cc_final: 0.8582 (mpp80) REVERT: J 129 ASP cc_start: 0.8290 (m-30) cc_final: 0.7818 (m-30) REVERT: J 157 SER cc_start: 0.8896 (m) cc_final: 0.7974 (t) REVERT: J 158 GLU cc_start: 0.6688 (mm-30) cc_final: 0.6437 (tm-30) REVERT: J 167 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.8335 (ttt180) REVERT: K 63 ARG cc_start: 0.8448 (mmm-85) cc_final: 0.8231 (mmm-85) REVERT: K 108 CYS cc_start: 0.8140 (m) cc_final: 0.7724 (m) REVERT: K 129 ASP cc_start: 0.8338 (OUTLIER) cc_final: 0.7981 (m-30) REVERT: K 157 SER cc_start: 0.8903 (m) cc_final: 0.8035 (t) REVERT: K 167 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.7909 (ttt180) REVERT: L 71 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8866 (pp) REVERT: L 77 GLU cc_start: 0.7168 (mm-30) cc_final: 0.6571 (mm-30) REVERT: L 148 GLN cc_start: 0.8065 (mt0) cc_final: 0.7836 (mt0) REVERT: M 63 ARG cc_start: 0.8423 (mmm-85) cc_final: 0.8209 (mmm-85) REVERT: M 157 SER cc_start: 0.8892 (m) cc_final: 0.8065 (t) REVERT: M 167 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.7932 (ttt180) REVERT: N 63 ARG cc_start: 0.8094 (mtp85) cc_final: 0.7629 (mmm-85) REVERT: N 71 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8833 (pp) REVERT: N 77 GLU cc_start: 0.7324 (mm-30) cc_final: 0.6604 (mm-30) REVERT: N 129 ASP cc_start: 0.8252 (OUTLIER) cc_final: 0.8029 (m-30) REVERT: O 63 ARG cc_start: 0.8431 (mmm-85) cc_final: 0.8206 (mmm-85) REVERT: O 74 ARG cc_start: 0.8229 (mmm160) cc_final: 0.7702 (mmm160) REVERT: O 129 ASP cc_start: 0.8331 (OUTLIER) cc_final: 0.7602 (m-30) REVERT: P 63 ARG cc_start: 0.8041 (mtp85) cc_final: 0.7320 (mmm-85) REVERT: P 71 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8887 (pp) REVERT: P 78 LEU cc_start: 0.8759 (OUTLIER) cc_final: 0.8423 (pt) REVERT: Q 63 ARG cc_start: 0.8432 (mmm-85) cc_final: 0.8206 (mmm-85) REVERT: Q 74 ARG cc_start: 0.8229 (mmm160) cc_final: 0.7702 (mmm160) REVERT: Q 129 ASP cc_start: 0.8331 (OUTLIER) cc_final: 0.7603 (m-30) REVERT: R 71 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8865 (pp) REVERT: R 77 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6688 (mm-30) REVERT: R 129 ASP cc_start: 0.8248 (m-30) cc_final: 0.7990 (m-30) REVERT: R 148 GLN cc_start: 0.8058 (mt0) cc_final: 0.7823 (mt0) REVERT: R 157 SER cc_start: 0.8893 (m) cc_final: 0.8047 (t) REVERT: S 77 GLU cc_start: 0.7577 (mm-30) cc_final: 0.6197 (mm-30) REVERT: S 129 ASP cc_start: 0.8181 (m-30) cc_final: 0.7524 (m-30) REVERT: S 157 SER cc_start: 0.9067 (m) cc_final: 0.7630 (t) REVERT: S 158 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6268 (mm-30) REVERT: S 167 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.8299 (ttt180) REVERT: T 74 ARG cc_start: 0.8294 (mmm160) cc_final: 0.8046 (mmm160) REVERT: T 77 GLU cc_start: 0.7528 (mm-30) cc_final: 0.6354 (mm-30) REVERT: T 129 ASP cc_start: 0.8288 (m-30) cc_final: 0.7726 (m-30) REVERT: T 157 SER cc_start: 0.9025 (m) cc_final: 0.7570 (t) REVERT: T 158 GLU cc_start: 0.6766 (mm-30) cc_final: 0.6300 (mm-30) REVERT: U 63 ARG cc_start: 0.8449 (mmm-85) cc_final: 0.8232 (mmm-85) REVERT: U 108 CYS cc_start: 0.8141 (m) cc_final: 0.7725 (m) REVERT: U 129 ASP cc_start: 0.8337 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: U 157 SER cc_start: 0.8901 (m) cc_final: 0.8033 (t) REVERT: U 167 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.7909 (ttt180) REVERT: V 63 ARG cc_start: 0.8094 (mtp85) cc_final: 0.7629 (mmm-85) REVERT: V 71 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8836 (pp) REVERT: V 77 GLU cc_start: 0.7324 (mm-30) cc_final: 0.6603 (mm-30) REVERT: V 129 ASP cc_start: 0.8252 (OUTLIER) cc_final: 0.8028 (m-30) REVERT: W 63 ARG cc_start: 0.8041 (mtp85) cc_final: 0.7318 (mmm-85) REVERT: W 71 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8892 (pp) REVERT: W 74 ARG cc_start: 0.8314 (mmm160) cc_final: 0.8065 (mmm160) REVERT: W 129 ASP cc_start: 0.8132 (OUTLIER) cc_final: 0.7795 (m-30) REVERT: X 63 ARG cc_start: 0.8054 (mtp85) cc_final: 0.7317 (mmm-85) REVERT: X 71 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8956 (pp) REVERT: X 74 ARG cc_start: 0.8346 (mmm160) cc_final: 0.8004 (mmm160) REVERT: X 78 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8464 (pt) REVERT: X 167 ARG cc_start: 0.8768 (OUTLIER) cc_final: 0.7627 (ttt90) REVERT: Y 32 ARG cc_start: 0.8797 (mpp80) cc_final: 0.8574 (mpp80) REVERT: Y 129 ASP cc_start: 0.8311 (m-30) cc_final: 0.7999 (m-30) REVERT: Y 157 SER cc_start: 0.8896 (m) cc_final: 0.7973 (t) REVERT: Y 158 GLU cc_start: 0.6689 (mm-30) cc_final: 0.6443 (tm-30) REVERT: Y 167 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.8333 (ttt180) REVERT: Z 78 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8429 (pt) REVERT: Z 151 TYR cc_start: 0.8784 (m-80) cc_final: 0.8512 (m-80) REVERT: Z 167 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.8257 (ttt180) REVERT: 0 78 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8438 (pt) REVERT: 1 78 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8593 (pt) REVERT: 1 167 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8274 (ttt180) REVERT: 2 78 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8437 (pt) REVERT: 3 63 ARG cc_start: 0.8426 (mmm-85) cc_final: 0.8202 (mmm-85) REVERT: 3 74 ARG cc_start: 0.8159 (mmm160) cc_final: 0.7475 (mmm160) REVERT: 3 129 ASP cc_start: 0.8118 (OUTLIER) cc_final: 0.7489 (m-30) REVERT: 3 157 SER cc_start: 0.8839 (m) cc_final: 0.7925 (t) REVERT: 4 63 ARG cc_start: 0.8014 (mtp85) cc_final: 0.7301 (mmm-85) REVERT: 4 71 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8900 (pp) REVERT: 4 157 SER cc_start: 0.8450 (m) cc_final: 0.8048 (m) REVERT: 5 32 ARG cc_start: 0.8797 (mpp80) cc_final: 0.8571 (mpp80) REVERT: 5 129 ASP cc_start: 0.8327 (m-30) cc_final: 0.7842 (m-30) REVERT: 5 157 SER cc_start: 0.8895 (m) cc_final: 0.7974 (t) REVERT: 5 158 GLU cc_start: 0.6691 (mm-30) cc_final: 0.6442 (tm-30) REVERT: 5 167 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.8334 (ttt180) REVERT: 6 63 ARG cc_start: 0.8112 (mtp85) cc_final: 0.7492 (mmm-85) REVERT: 6 71 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8864 (pp) REVERT: 6 77 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6688 (mm-30) REVERT: 6 129 ASP cc_start: 0.8248 (m-30) cc_final: 0.7990 (m-30) REVERT: 6 148 GLN cc_start: 0.8057 (mt0) cc_final: 0.7824 (mt0) REVERT: 6 157 SER cc_start: 0.8893 (m) cc_final: 0.8049 (t) REVERT: 7 63 ARG cc_start: 0.8426 (mmm-85) cc_final: 0.8203 (mmm-85) REVERT: 7 74 ARG cc_start: 0.8161 (mmm160) cc_final: 0.7476 (mmm160) REVERT: 7 129 ASP cc_start: 0.8117 (OUTLIER) cc_final: 0.7483 (m-30) REVERT: 7 157 SER cc_start: 0.8839 (m) cc_final: 0.7928 (t) REVERT: 8 71 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8769 (pp) REVERT: 8 77 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6727 (mm-30) REVERT: 8 148 GLN cc_start: 0.8034 (mt0) cc_final: 0.7825 (mt0) REVERT: 9 63 ARG cc_start: 0.8448 (mmm-85) cc_final: 0.8232 (mmm-85) REVERT: 9 71 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8961 (pp) REVERT: 9 108 CYS cc_start: 0.8142 (m) cc_final: 0.7724 (m) REVERT: 9 129 ASP cc_start: 0.8226 (OUTLIER) cc_final: 0.7764 (m-30) REVERT: 9 157 SER cc_start: 0.8870 (m) cc_final: 0.7980 (t) REVERT: 9 167 ARG cc_start: 0.8675 (OUTLIER) cc_final: 0.7909 (ttt180) REVERT: a 77 GLU cc_start: 0.7577 (mm-30) cc_final: 0.6196 (mm-30) REVERT: a 129 ASP cc_start: 0.8180 (m-30) cc_final: 0.7518 (m-30) REVERT: a 157 SER cc_start: 0.9067 (m) cc_final: 0.7632 (t) REVERT: a 158 GLU cc_start: 0.6523 (mm-30) cc_final: 0.6269 (mm-30) REVERT: a 167 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.8299 (ttt180) REVERT: b 63 ARG cc_start: 0.8015 (mtp85) cc_final: 0.7300 (mmm-85) REVERT: b 71 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8899 (pp) REVERT: b 157 SER cc_start: 0.8449 (m) cc_final: 0.8048 (m) REVERT: c 71 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8769 (pp) REVERT: c 77 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6726 (mm-30) REVERT: c 148 GLN cc_start: 0.8033 (mt0) cc_final: 0.7824 (mt0) REVERT: d 78 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8428 (pt) REVERT: d 151 TYR cc_start: 0.8783 (m-80) cc_final: 0.8512 (m-80) REVERT: d 167 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.8259 (ttt180) REVERT: e 78 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8594 (pt) REVERT: e 167 ARG cc_start: 0.8589 (OUTLIER) cc_final: 0.8274 (ttt180) REVERT: f 32 ARG cc_start: 0.8593 (mpp80) cc_final: 0.8145 (mpp80) REVERT: f 78 LEU cc_start: 0.8864 (OUTLIER) cc_final: 0.8456 (pt) REVERT: f 151 TYR cc_start: 0.8812 (m-80) cc_final: 0.8543 (m-80) REVERT: f 158 GLU cc_start: 0.6478 (mm-30) cc_final: 0.6236 (mm-30) REVERT: g 32 ARG cc_start: 0.8592 (mpp80) cc_final: 0.8142 (mpp80) REVERT: g 78 LEU cc_start: 0.8877 (OUTLIER) cc_final: 0.8405 (pt) REVERT: g 151 TYR cc_start: 0.8814 (m-80) cc_final: 0.8544 (m-80) REVERT: g 158 GLU cc_start: 0.6475 (mm-30) cc_final: 0.6249 (mm-30) REVERT: h 63 ARG cc_start: 0.8057 (mtp85) cc_final: 0.7319 (mmm-85) REVERT: h 78 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8498 (pt) REVERT: h 167 ARG cc_start: 0.8769 (OUTLIER) cc_final: 0.7626 (ttt90) REVERT: i 74 ARG cc_start: 0.8294 (mmm160) cc_final: 0.7970 (mmm160) REVERT: i 77 GLU cc_start: 0.7603 (mm-30) cc_final: 0.6536 (mm-30) REVERT: i 129 ASP cc_start: 0.8220 (m-30) cc_final: 0.7564 (m-30) REVERT: i 157 SER cc_start: 0.8944 (m) cc_final: 0.7747 (t) REVERT: i 158 GLU cc_start: 0.6719 (mm-30) cc_final: 0.6455 (tm-30) REVERT: j 77 GLU cc_start: 0.7620 (mm-30) cc_final: 0.6541 (mm-30) REVERT: j 129 ASP cc_start: 0.8225 (m-30) cc_final: 0.7783 (m-30) REVERT: j 157 SER cc_start: 0.8953 (m) cc_final: 0.7735 (t) REVERT: j 158 GLU cc_start: 0.6806 (mm-30) cc_final: 0.6547 (tm-30) REVERT: j 167 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.8338 (ttt180) REVERT: k 63 ARG cc_start: 0.8015 (mtp85) cc_final: 0.7301 (mmm-85) REVERT: k 71 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8899 (pp) REVERT: k 157 SER cc_start: 0.8450 (m) cc_final: 0.8048 (m) REVERT: l 63 ARG cc_start: 0.8042 (mtp85) cc_final: 0.7318 (mmm-85) REVERT: l 71 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8892 (pp) REVERT: l 74 ARG cc_start: 0.8314 (mmm160) cc_final: 0.8064 (mmm160) REVERT: l 129 ASP cc_start: 0.8132 (OUTLIER) cc_final: 0.7795 (m-30) REVERT: m 74 ARG cc_start: 0.8284 (mmm160) cc_final: 0.8034 (mmm160) REVERT: m 129 ASP cc_start: 0.8218 (m-30) cc_final: 0.7810 (m-30) REVERT: m 157 SER cc_start: 0.8901 (m) cc_final: 0.7846 (t) REVERT: m 158 GLU cc_start: 0.6795 (mm-30) cc_final: 0.6296 (mm-30) REVERT: m 167 ARG cc_start: 0.8782 (OUTLIER) cc_final: 0.8329 (ttt180) REVERT: n 78 LEU cc_start: 0.8846 (OUTLIER) cc_final: 0.8599 (pt) REVERT: n 111 MET cc_start: 0.8152 (ttm) cc_final: 0.7923 (ttp) REVERT: n 129 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7812 (m-30) REVERT: n 151 TYR cc_start: 0.8803 (m-80) cc_final: 0.8590 (m-80) REVERT: n 167 ARG cc_start: 0.8595 (OUTLIER) cc_final: 0.8292 (ttt180) REVERT: o 71 LEU cc_start: 0.9074 (OUTLIER) cc_final: 0.8744 (pp) REVERT: o 77 GLU cc_start: 0.7271 (mm-30) cc_final: 0.6721 (mm-30) REVERT: o 148 GLN cc_start: 0.8034 (mt0) cc_final: 0.7824 (mt0) REVERT: p 63 ARG cc_start: 0.8432 (mmm-85) cc_final: 0.8206 (mmm-85) REVERT: p 74 ARG cc_start: 0.8229 (mmm160) cc_final: 0.7702 (mmm160) REVERT: p 129 ASP cc_start: 0.8331 (OUTLIER) cc_final: 0.7603 (m-30) REVERT: q 63 ARG cc_start: 0.8092 (mtp85) cc_final: 0.7628 (mmm-85) REVERT: q 71 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8832 (pp) REVERT: q 77 GLU cc_start: 0.7332 (mm-30) cc_final: 0.6614 (mm-30) REVERT: q 129 ASP cc_start: 0.8250 (OUTLIER) cc_final: 0.8028 (m-30) REVERT: r 63 ARG cc_start: 0.8424 (mmm-85) cc_final: 0.8209 (mmm-85) REVERT: r 157 SER cc_start: 0.8893 (m) cc_final: 0.8069 (t) REVERT: r 167 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.7932 (ttt180) REVERT: s 32 ARG cc_start: 0.8852 (mpp80) cc_final: 0.8533 (mpp80) REVERT: s 78 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8486 (pt) REVERT: s 151 TYR cc_start: 0.8786 (m-80) cc_final: 0.8512 (m-80) REVERT: s 167 ARG cc_start: 0.8661 (OUTLIER) cc_final: 0.8271 (ttt180) REVERT: t 78 LEU cc_start: 0.8861 (OUTLIER) cc_final: 0.8438 (pt) REVERT: u 63 ARG cc_start: 0.8074 (mtp85) cc_final: 0.7272 (mmm-85) REVERT: u 71 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8868 (pp) REVERT: v 74 ARG cc_start: 0.8285 (mmm160) cc_final: 0.8034 (mmm160) REVERT: v 129 ASP cc_start: 0.8219 (m-30) cc_final: 0.7810 (m-30) REVERT: v 157 SER cc_start: 0.8900 (m) cc_final: 0.7846 (t) REVERT: v 158 GLU cc_start: 0.6794 (mm-30) cc_final: 0.6296 (mm-30) REVERT: v 167 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.8329 (ttt180) REVERT: w 71 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8863 (pp) REVERT: w 77 GLU cc_start: 0.7159 (mm-30) cc_final: 0.6560 (mm-30) REVERT: w 148 GLN cc_start: 0.8065 (mt0) cc_final: 0.7837 (mt0) REVERT: x 63 ARG cc_start: 0.8426 (mmm-85) cc_final: 0.8202 (mmm-85) REVERT: x 71 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8950 (pp) REVERT: x 157 SER cc_start: 0.8856 (m) cc_final: 0.7933 (t) outliers start: 546 outliers final: 261 residues processed: 2573 average time/residue: 0.6653 time to fit residues: 2844.4901 Evaluate side-chains 2430 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 2088 time to evaluate : 6.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 HIS Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 129 ASP Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 125 VAL Chi-restraints excluded: chain B residue 129 ASP Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 167 ARG Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 138 ILE Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain E residue 71 LEU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 111 MET Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain F residue 167 ARG Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 125 VAL Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 157 SER Chi-restraints excluded: chain H residue 167 ARG Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 71 LEU Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 167 ARG Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 71 LEU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain M residue 167 ARG Chi-restraints excluded: chain N residue 36 HIS Chi-restraints excluded: chain N residue 71 LEU Chi-restraints excluded: chain N residue 111 MET Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 129 ASP Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 165 GLU Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 78 LEU Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 129 ASP Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain R residue 71 LEU Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 111 MET Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 138 ILE Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 71 LEU Chi-restraints excluded: chain T residue 115 ILE Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 71 LEU Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 152 VAL Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 167 ARG Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 36 HIS Chi-restraints excluded: chain V residue 71 LEU Chi-restraints excluded: chain V residue 111 MET Chi-restraints excluded: chain V residue 129 ASP Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 129 ASP Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 78 LEU Chi-restraints excluded: chain X residue 125 VAL Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 167 ARG Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Z residue 36 HIS Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 115 ILE Chi-restraints excluded: chain Z residue 129 ASP Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 78 LEU Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 115 ILE Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 115 ILE Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 78 LEU Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 115 ILE Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 152 VAL Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 129 ASP Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 5 residue 33 VAL Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 6 residue 71 LEU Chi-restraints excluded: chain 6 residue 78 LEU Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 111 MET Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 152 VAL Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 8 residue 33 VAL Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 71 LEU Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 152 VAL Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain 9 residue 167 ARG Chi-restraints excluded: chain 9 residue 172 VAL Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 138 ILE Chi-restraints excluded: chain a residue 162 THR Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 129 ASP Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain c residue 33 VAL Chi-restraints excluded: chain c residue 71 LEU Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain d residue 36 HIS Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 129 ASP Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 115 ILE Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 102 LEU Chi-restraints excluded: chain f residue 115 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 102 LEU Chi-restraints excluded: chain g residue 115 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 78 LEU Chi-restraints excluded: chain h residue 125 VAL Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain h residue 167 ARG Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 162 THR Chi-restraints excluded: chain j residue 33 VAL Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 129 ASP Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 129 ASP Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain m residue 33 VAL Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 138 ILE Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 115 ILE Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 129 ASP Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain o residue 33 VAL Chi-restraints excluded: chain o residue 71 LEU Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 129 ASP Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 165 GLU Chi-restraints excluded: chain q residue 36 HIS Chi-restraints excluded: chain q residue 71 LEU Chi-restraints excluded: chain q residue 111 MET Chi-restraints excluded: chain q residue 129 ASP Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain r residue 167 ARG Chi-restraints excluded: chain s residue 36 HIS Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 115 ILE Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 78 LEU Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 115 ILE Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 125 VAL Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 138 ILE Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 71 LEU Chi-restraints excluded: chain w residue 78 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain w residue 157 SER Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 165 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 273 optimal weight: 7.9990 chunk 731 optimal weight: 0.9990 chunk 160 optimal weight: 3.9990 chunk 476 optimal weight: 10.0000 chunk 200 optimal weight: 7.9990 chunk 812 optimal weight: 0.9990 chunk 674 optimal weight: 1.9990 chunk 376 optimal weight: 0.9980 chunk 67 optimal weight: 0.6980 chunk 268 optimal weight: 8.9990 chunk 426 optimal weight: 0.5980 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 148 GLN B 148 GLN ** F 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 GLN ** P 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** W 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN X 148 GLN ** Z 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 148 GLN ** 0 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 GLN b 148 GLN ** d 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 148 GLN f 148 GLN g 148 GLN h 148 GLN ** j 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN ** l 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN ** m 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 123 ASN s 148 GLN ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 GLN ** v 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7910 moved from start: 0.3685 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 68220 Z= 0.191 Angle : 0.582 9.104 92160 Z= 0.298 Chirality : 0.048 0.232 11100 Planarity : 0.005 0.041 11400 Dihedral : 6.643 46.629 9536 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 17.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.94 % Favored : 91.06 % Rotamer: Outliers : 7.23 % Allowed : 24.29 % Favored : 68.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.93 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -1.68 (0.08), residues: 4020 loop : -2.17 (0.09), residues: 4620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP F 93 HIS 0.003 0.001 HIS L 149 PHE 0.014 0.002 PHE p 134 TYR 0.022 0.002 TYR U 151 ARG 0.005 0.001 ARG c 63 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2677 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 551 poor density : 2126 time to evaluate : 6.170 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 78 LEU cc_start: 0.8584 (OUTLIER) cc_final: 0.8023 (pt) REVERT: A 158 GLU cc_start: 0.6289 (mm-30) cc_final: 0.5970 (mm-30) REVERT: B 63 ARG cc_start: 0.7936 (mtp85) cc_final: 0.7288 (mmm-85) REVERT: B 71 LEU cc_start: 0.9212 (OUTLIER) cc_final: 0.8847 (pp) REVERT: C 77 GLU cc_start: 0.7593 (mm-30) cc_final: 0.6218 (mm-30) REVERT: C 129 ASP cc_start: 0.8100 (m-30) cc_final: 0.7632 (m-30) REVERT: C 157 SER cc_start: 0.9016 (m) cc_final: 0.7584 (t) REVERT: C 158 GLU cc_start: 0.6438 (mm-30) cc_final: 0.6209 (mm-30) REVERT: C 167 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.8371 (ttt180) REVERT: D 77 GLU cc_start: 0.7583 (mm-30) cc_final: 0.6415 (mm-30) REVERT: D 129 ASP cc_start: 0.8143 (m-30) cc_final: 0.7677 (m-30) REVERT: D 157 SER cc_start: 0.8991 (m) cc_final: 0.7315 (t) REVERT: D 158 GLU cc_start: 0.6764 (mm-30) cc_final: 0.6334 (mm-30) REVERT: E 77 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6754 (mm-30) REVERT: E 129 ASP cc_start: 0.8119 (m-30) cc_final: 0.7872 (m-30) REVERT: E 148 GLN cc_start: 0.8019 (mt0) cc_final: 0.7778 (mt0) REVERT: E 157 SER cc_start: 0.8754 (m) cc_final: 0.7897 (t) REVERT: F 157 SER cc_start: 0.8803 (m) cc_final: 0.8010 (t) REVERT: G 63 ARG cc_start: 0.8004 (mtp85) cc_final: 0.7208 (mmm-85) REVERT: G 71 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8867 (pp) REVERT: G 77 GLU cc_start: 0.7515 (mm-30) cc_final: 0.6296 (mm-30) REVERT: G 157 SER cc_start: 0.8490 (m) cc_final: 0.7413 (t) REVERT: H 148 GLN cc_start: 0.8039 (mt0) cc_final: 0.7793 (mt0) REVERT: H 167 ARG cc_start: 0.8939 (OUTLIER) cc_final: 0.8644 (ttt180) REVERT: I 63 ARG cc_start: 0.8004 (mtp85) cc_final: 0.7207 (mmm-85) REVERT: I 71 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8867 (pp) REVERT: I 77 GLU cc_start: 0.7515 (mm-30) cc_final: 0.6296 (mm-30) REVERT: I 157 SER cc_start: 0.8491 (m) cc_final: 0.7413 (t) REVERT: J 32 ARG cc_start: 0.8796 (mpp80) cc_final: 0.8564 (mpp80) REVERT: J 158 GLU cc_start: 0.6689 (mm-30) cc_final: 0.6479 (tm-30) REVERT: J 167 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.8315 (ttt180) REVERT: K 157 SER cc_start: 0.8849 (m) cc_final: 0.8077 (t) REVERT: L 77 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6964 (mm-30) REVERT: L 148 GLN cc_start: 0.8038 (mt0) cc_final: 0.7796 (mt0) REVERT: M 157 SER cc_start: 0.8804 (m) cc_final: 0.8011 (t) REVERT: N 77 GLU cc_start: 0.7357 (mm-30) cc_final: 0.6594 (mm-30) REVERT: N 129 ASP cc_start: 0.8007 (OUTLIER) cc_final: 0.7781 (m-30) REVERT: N 154 MET cc_start: 0.8472 (ptp) cc_final: 0.7990 (mtm) REVERT: O 63 ARG cc_start: 0.8462 (mmm-85) cc_final: 0.8253 (mmm-85) REVERT: O 74 ARG cc_start: 0.8147 (mmm160) cc_final: 0.7719 (mmm160) REVERT: O 129 ASP cc_start: 0.8273 (OUTLIER) cc_final: 0.7422 (m-30) REVERT: P 63 ARG cc_start: 0.8024 (mtp85) cc_final: 0.7313 (mmm-85) REVERT: P 71 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8893 (pp) REVERT: P 77 GLU cc_start: 0.7869 (mm-30) cc_final: 0.7562 (mm-30) REVERT: Q 63 ARG cc_start: 0.8463 (mmm-85) cc_final: 0.8254 (mmm-85) REVERT: Q 74 ARG cc_start: 0.8147 (mmm160) cc_final: 0.7718 (mmm160) REVERT: Q 129 ASP cc_start: 0.8274 (OUTLIER) cc_final: 0.7423 (m-30) REVERT: R 77 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6754 (mm-30) REVERT: R 129 ASP cc_start: 0.8120 (m-30) cc_final: 0.7872 (m-30) REVERT: R 148 GLN cc_start: 0.8020 (mt0) cc_final: 0.7778 (mt0) REVERT: R 157 SER cc_start: 0.8754 (m) cc_final: 0.7898 (t) REVERT: S 77 GLU cc_start: 0.7594 (mm-30) cc_final: 0.6219 (mm-30) REVERT: S 129 ASP cc_start: 0.8100 (m-30) cc_final: 0.7631 (m-30) REVERT: S 157 SER cc_start: 0.9016 (m) cc_final: 0.7584 (t) REVERT: S 158 GLU cc_start: 0.6438 (mm-30) cc_final: 0.6212 (mm-30) REVERT: S 167 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.8371 (ttt180) REVERT: T 77 GLU cc_start: 0.7584 (mm-30) cc_final: 0.6412 (mm-30) REVERT: T 129 ASP cc_start: 0.8142 (m-30) cc_final: 0.7677 (m-30) REVERT: T 157 SER cc_start: 0.8992 (m) cc_final: 0.7315 (t) REVERT: T 158 GLU cc_start: 0.6767 (mm-30) cc_final: 0.6334 (mm-30) REVERT: U 157 SER cc_start: 0.8779 (m) cc_final: 0.8013 (t) REVERT: V 77 GLU cc_start: 0.7355 (mm-30) cc_final: 0.6594 (mm-30) REVERT: V 129 ASP cc_start: 0.8007 (OUTLIER) cc_final: 0.7773 (m-30) REVERT: V 154 MET cc_start: 0.8472 (ptp) cc_final: 0.7989 (mtm) REVERT: W 63 ARG cc_start: 0.8024 (mtp85) cc_final: 0.7312 (mmm-85) REVERT: W 71 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8897 (pp) REVERT: X 63 ARG cc_start: 0.7950 (mtp85) cc_final: 0.7216 (mmm-85) REVERT: X 71 LEU cc_start: 0.9219 (OUTLIER) cc_final: 0.8866 (pp) REVERT: Y 32 ARG cc_start: 0.8778 (mpp80) cc_final: 0.8542 (mpp80) REVERT: Y 158 GLU cc_start: 0.6698 (mm-30) cc_final: 0.6485 (tm-30) REVERT: Y 167 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.8319 (ttt180) REVERT: Z 74 ARG cc_start: 0.8129 (mmm160) cc_final: 0.7808 (mmm160) REVERT: Z 78 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8491 (pt) REVERT: Z 151 TYR cc_start: 0.8823 (m-80) cc_final: 0.8576 (m-80) REVERT: Z 167 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8309 (ttt180) REVERT: 0 167 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8368 (ttt180) REVERT: 1 78 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8441 (pt) REVERT: 1 151 TYR cc_start: 0.8826 (m-80) cc_final: 0.8552 (m-80) REVERT: 1 167 ARG cc_start: 0.8657 (OUTLIER) cc_final: 0.8345 (ttt180) REVERT: 2 167 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.8368 (ttt180) REVERT: 3 63 ARG cc_start: 0.8464 (mmm-85) cc_final: 0.8261 (mmm-85) REVERT: 3 74 ARG cc_start: 0.8218 (mmm160) cc_final: 0.7437 (mmm160) REVERT: 3 129 ASP cc_start: 0.8061 (OUTLIER) cc_final: 0.7363 (m-30) REVERT: 3 157 SER cc_start: 0.8756 (m) cc_final: 0.7986 (t) REVERT: 4 63 ARG cc_start: 0.7933 (mtp85) cc_final: 0.7205 (mmm-85) REVERT: 4 71 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8893 (pp) REVERT: 4 167 ARG cc_start: 0.8798 (OUTLIER) cc_final: 0.7476 (ttt90) REVERT: 5 32 ARG cc_start: 0.8777 (mpp80) cc_final: 0.8516 (mpp80) REVERT: 5 129 ASP cc_start: 0.8202 (m-30) cc_final: 0.8000 (m-30) REVERT: 5 158 GLU cc_start: 0.6697 (mm-30) cc_final: 0.6485 (tm-30) REVERT: 5 167 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8317 (ttt180) REVERT: 6 77 GLU cc_start: 0.7329 (mm-30) cc_final: 0.6754 (mm-30) REVERT: 6 129 ASP cc_start: 0.8119 (m-30) cc_final: 0.7872 (m-30) REVERT: 6 148 GLN cc_start: 0.8018 (mt0) cc_final: 0.7777 (mt0) REVERT: 6 157 SER cc_start: 0.8754 (m) cc_final: 0.7898 (t) REVERT: 7 63 ARG cc_start: 0.8464 (mmm-85) cc_final: 0.8260 (mmm-85) REVERT: 7 74 ARG cc_start: 0.8183 (mmm160) cc_final: 0.7419 (mmm160) REVERT: 7 129 ASP cc_start: 0.8061 (OUTLIER) cc_final: 0.7335 (m-30) REVERT: 7 157 SER cc_start: 0.8753 (m) cc_final: 0.7989 (t) REVERT: 8 77 GLU cc_start: 0.7262 (mm-30) cc_final: 0.6718 (mm-30) REVERT: 8 148 GLN cc_start: 0.8015 (mt0) cc_final: 0.7798 (mt0) REVERT: 8 154 MET cc_start: 0.8569 (ptp) cc_final: 0.8054 (mtm) REVERT: 9 74 ARG cc_start: 0.8087 (mmm160) cc_final: 0.7518 (mmm160) REVERT: 9 129 ASP cc_start: 0.7951 (OUTLIER) cc_final: 0.7643 (m-30) REVERT: 9 157 SER cc_start: 0.8781 (m) cc_final: 0.8026 (t) REVERT: a 77 GLU cc_start: 0.7591 (mm-30) cc_final: 0.6218 (mm-30) REVERT: a 129 ASP cc_start: 0.8099 (m-30) cc_final: 0.7630 (m-30) REVERT: a 157 SER cc_start: 0.9015 (m) cc_final: 0.7581 (t) REVERT: a 158 GLU cc_start: 0.6440 (mm-30) cc_final: 0.6211 (mm-30) REVERT: a 167 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.8377 (ttt180) REVERT: b 63 ARG cc_start: 0.7933 (mtp85) cc_final: 0.7206 (mmm-85) REVERT: b 71 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8893 (pp) REVERT: b 167 ARG cc_start: 0.8798 (OUTLIER) cc_final: 0.7476 (ttt90) REVERT: c 77 GLU cc_start: 0.7261 (mm-30) cc_final: 0.6718 (mm-30) REVERT: c 148 GLN cc_start: 0.8014 (mt0) cc_final: 0.7799 (mt0) REVERT: c 154 MET cc_start: 0.8570 (ptp) cc_final: 0.8054 (mtm) REVERT: d 74 ARG cc_start: 0.8130 (mmm160) cc_final: 0.7808 (mmm160) REVERT: d 78 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8490 (pt) REVERT: d 151 TYR cc_start: 0.8818 (m-80) cc_final: 0.8581 (m-80) REVERT: d 167 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.8300 (ttt180) REVERT: e 78 LEU cc_start: 0.8734 (OUTLIER) cc_final: 0.8441 (pt) REVERT: e 151 TYR cc_start: 0.8827 (m-80) cc_final: 0.8553 (m-80) REVERT: e 167 ARG cc_start: 0.8658 (OUTLIER) cc_final: 0.8346 (ttt180) REVERT: f 78 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8231 (pt) REVERT: f 157 SER cc_start: 0.8719 (m) cc_final: 0.8458 (m) REVERT: f 158 GLU cc_start: 0.6347 (mm-30) cc_final: 0.6053 (mm-30) REVERT: g 78 LEU cc_start: 0.8639 (OUTLIER) cc_final: 0.8132 (pt) REVERT: g 158 GLU cc_start: 0.6398 (mm-30) cc_final: 0.6120 (mm-30) REVERT: h 74 ARG cc_start: 0.8447 (mmm160) cc_final: 0.8158 (mmm160) REVERT: i 77 GLU cc_start: 0.7609 (mm-30) cc_final: 0.6528 (mm-30) REVERT: i 129 ASP cc_start: 0.8223 (m-30) cc_final: 0.7681 (m-30) REVERT: i 157 SER cc_start: 0.8973 (m) cc_final: 0.7558 (t) REVERT: i 158 GLU cc_start: 0.6749 (mm-30) cc_final: 0.6504 (tm-30) REVERT: j 74 ARG cc_start: 0.8347 (mmm160) cc_final: 0.8002 (mmm160) REVERT: j 77 GLU cc_start: 0.7649 (mm-30) cc_final: 0.6545 (mm-30) REVERT: j 129 ASP cc_start: 0.8208 (m-30) cc_final: 0.7570 (m-30) REVERT: j 157 SER cc_start: 0.8963 (m) cc_final: 0.7704 (t) REVERT: j 158 GLU cc_start: 0.6745 (mm-30) cc_final: 0.6516 (tm-30) REVERT: j 167 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.8242 (ttt180) REVERT: k 63 ARG cc_start: 0.7933 (mtp85) cc_final: 0.7206 (mmm-85) REVERT: k 71 LEU cc_start: 0.9129 (OUTLIER) cc_final: 0.8893 (pp) REVERT: k 167 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.7476 (ttt90) REVERT: l 63 ARG cc_start: 0.8024 (mtp85) cc_final: 0.7312 (mmm-85) REVERT: l 71 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8897 (pp) REVERT: m 129 ASP cc_start: 0.8107 (m-30) cc_final: 0.7553 (m-30) REVERT: m 157 SER cc_start: 0.8822 (m) cc_final: 0.7569 (t) REVERT: m 158 GLU cc_start: 0.6734 (mm-30) cc_final: 0.6387 (mm-30) REVERT: m 167 ARG cc_start: 0.8784 (OUTLIER) cc_final: 0.8236 (ttt180) REVERT: n 78 LEU cc_start: 0.8735 (OUTLIER) cc_final: 0.8392 (pt) REVERT: n 111 MET cc_start: 0.8074 (ttm) cc_final: 0.7762 (ttp) REVERT: n 167 ARG cc_start: 0.8658 (OUTLIER) cc_final: 0.8355 (ttt180) REVERT: o 77 GLU cc_start: 0.7266 (mm-30) cc_final: 0.6720 (mm-30) REVERT: o 148 GLN cc_start: 0.8015 (mt0) cc_final: 0.7799 (mt0) REVERT: o 154 MET cc_start: 0.8567 (ptp) cc_final: 0.8057 (mtm) REVERT: p 63 ARG cc_start: 0.8463 (mmm-85) cc_final: 0.8254 (mmm-85) REVERT: p 74 ARG cc_start: 0.8148 (mmm160) cc_final: 0.7719 (mmm160) REVERT: p 129 ASP cc_start: 0.8274 (OUTLIER) cc_final: 0.7422 (m-30) REVERT: q 77 GLU cc_start: 0.7362 (mm-30) cc_final: 0.6606 (mm-30) REVERT: q 129 ASP cc_start: 0.8004 (OUTLIER) cc_final: 0.7777 (m-30) REVERT: q 154 MET cc_start: 0.8472 (ptp) cc_final: 0.7990 (mtm) REVERT: r 157 SER cc_start: 0.8807 (m) cc_final: 0.8012 (t) REVERT: s 32 ARG cc_start: 0.8829 (mpp80) cc_final: 0.8511 (mpp80) REVERT: s 78 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8437 (pt) REVERT: s 151 TYR cc_start: 0.8824 (m-80) cc_final: 0.8575 (m-80) REVERT: s 167 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.8302 (ttt180) REVERT: t 167 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.8368 (ttt180) REVERT: u 63 ARG cc_start: 0.8004 (mtp85) cc_final: 0.7207 (mmm-85) REVERT: u 71 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8872 (pp) REVERT: v 129 ASP cc_start: 0.8107 (m-30) cc_final: 0.7555 (m-30) REVERT: v 157 SER cc_start: 0.8821 (m) cc_final: 0.7568 (t) REVERT: v 158 GLU cc_start: 0.6733 (mm-30) cc_final: 0.6386 (mm-30) REVERT: v 167 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8237 (ttt180) REVERT: w 77 GLU cc_start: 0.7198 (mm-30) cc_final: 0.6909 (mm-30) REVERT: w 148 GLN cc_start: 0.8038 (mt0) cc_final: 0.7796 (mt0) REVERT: x 63 ARG cc_start: 0.8461 (mmm-85) cc_final: 0.8258 (mmm-85) REVERT: x 157 SER cc_start: 0.8779 (m) cc_final: 0.7916 (t) outliers start: 551 outliers final: 333 residues processed: 2471 average time/residue: 0.6593 time to fit residues: 2714.5876 Evaluate side-chains 2396 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 384 poor density : 2012 time to evaluate : 6.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 HIS Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 138 ILE Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain D residue 33 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 111 MET Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 70 THR Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 157 SER Chi-restraints excluded: chain H residue 167 ARG Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 154 MET Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 154 MET Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain N residue 111 MET Chi-restraints excluded: chain N residue 129 ASP Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain N residue 157 SER Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 129 ASP Chi-restraints excluded: chain O residue 138 ILE Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 154 MET Chi-restraints excluded: chain O residue 157 SER Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 129 ASP Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain Q residue 154 MET Chi-restraints excluded: chain Q residue 157 SER Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 111 MET Chi-restraints excluded: chain R residue 125 VAL Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 33 VAL Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 138 ILE Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain T residue 33 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 115 ILE Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 162 THR Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 152 VAL Chi-restraints excluded: chain U residue 154 MET Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 111 MET Chi-restraints excluded: chain V residue 129 ASP Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 157 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 129 ASP Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 102 LEU Chi-restraints excluded: chain Z residue 115 ILE Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 46 VAL Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 115 ILE Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 0 residue 157 SER Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 102 LEU Chi-restraints excluded: chain 1 residue 115 ILE Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 1 residue 172 VAL Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 46 VAL Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 115 ILE Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 157 SER Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 37 GLN Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 152 VAL Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 70 THR Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 129 ASP Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 111 MET Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 51 ILE Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 152 VAL Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 111 MET Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 78 LEU Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 152 VAL Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain 9 residue 172 VAL Chi-restraints excluded: chain a residue 33 VAL Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 162 THR Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 129 ASP Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 111 MET Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain d residue 46 VAL Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 102 LEU Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 115 ILE Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain e residue 172 VAL Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 102 LEU Chi-restraints excluded: chain f residue 115 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 172 VAL Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 102 LEU Chi-restraints excluded: chain g residue 115 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain g residue 172 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain i residue 33 VAL Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 162 THR Chi-restraints excluded: chain i residue 172 VAL Chi-restraints excluded: chain j residue 33 VAL Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 138 ILE Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 129 ASP Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 129 ASP Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 138 ILE Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 115 ILE Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain n residue 172 VAL Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 111 MET Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 129 ASP Chi-restraints excluded: chain p residue 138 ILE Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 154 MET Chi-restraints excluded: chain p residue 157 SER Chi-restraints excluded: chain q residue 111 MET Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 129 ASP Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 157 SER Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 51 ILE Chi-restraints excluded: chain r residue 78 LEU Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 154 MET Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 115 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 46 VAL Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 115 ILE Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain t residue 157 SER Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 138 ILE Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 78 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain w residue 157 SER Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 51 ILE Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 78 LEU Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 165 GLU Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 783 optimal weight: 3.9990 chunk 91 optimal weight: 2.9990 chunk 463 optimal weight: 9.9990 chunk 593 optimal weight: 2.9990 chunk 459 optimal weight: 1.9990 chunk 684 optimal weight: 3.9990 chunk 453 optimal weight: 1.9990 chunk 809 optimal weight: 2.9990 chunk 506 optimal weight: 0.9980 chunk 493 optimal weight: 9.9990 chunk 373 optimal weight: 8.9990 overall best weight: 2.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 148 GLN ** C 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN I 148 GLN ** J 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** S 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN X 148 GLN ** Y 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 36 HIS ** 0 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 GLN ** 5 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 GLN d 36 HIS h 148 GLN ** j 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN l 148 GLN ** m 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 36 HIS s 123 ASN ** t 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 GLN ** v 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7964 moved from start: 0.3691 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 68220 Z= 0.311 Angle : 0.623 8.811 92160 Z= 0.321 Chirality : 0.051 0.280 11100 Planarity : 0.005 0.044 11400 Dihedral : 6.574 50.310 9499 Min Nonbonded Distance : 2.252 Molprobity Statistics. All-atom Clashscore : 18.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.83 % Favored : 90.17 % Rotamer: Outliers : 7.39 % Allowed : 24.80 % Favored : 67.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.96 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -1.58 (0.08), residues: 4020 loop : -2.32 (0.09), residues: 4620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP j 93 HIS 0.006 0.001 HIS d 36 PHE 0.015 0.002 PHE 8 134 TYR 0.025 0.002 TYR Q 151 ARG 0.005 0.001 ARG F 59 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2617 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 563 poor density : 2054 time to evaluate : 6.228 Fit side-chains revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8609 (mpp80) cc_final: 0.8146 (mpp80) REVERT: A 151 TYR cc_start: 0.8867 (m-80) cc_final: 0.8509 (m-80) REVERT: A 158 GLU cc_start: 0.6508 (OUTLIER) cc_final: 0.6161 (mm-30) REVERT: B 71 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.8866 (pp) REVERT: B 167 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.7509 (ttt90) REVERT: C 37 GLN cc_start: 0.8024 (OUTLIER) cc_final: 0.7725 (pt0) REVERT: C 74 ARG cc_start: 0.8301 (mmm160) cc_final: 0.8066 (mmm160) REVERT: C 77 GLU cc_start: 0.7582 (mm-30) cc_final: 0.6216 (mm-30) REVERT: C 129 ASP cc_start: 0.8159 (OUTLIER) cc_final: 0.7685 (m-30) REVERT: C 157 SER cc_start: 0.8991 (m) cc_final: 0.7766 (t) REVERT: C 158 GLU cc_start: 0.6763 (mm-30) cc_final: 0.6540 (mm-30) REVERT: C 167 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.8250 (ttt180) REVERT: D 77 GLU cc_start: 0.7632 (mm-30) cc_final: 0.6473 (mm-30) REVERT: D 129 ASP cc_start: 0.8169 (m-30) cc_final: 0.7526 (m-30) REVERT: D 157 SER cc_start: 0.8986 (m) cc_final: 0.7371 (t) REVERT: D 158 GLU cc_start: 0.6809 (OUTLIER) cc_final: 0.6331 (mm-30) REVERT: E 77 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6358 (mm-30) REVERT: E 148 GLN cc_start: 0.8035 (mt0) cc_final: 0.7802 (mt0) REVERT: E 157 SER cc_start: 0.8714 (m) cc_final: 0.7847 (t) REVERT: F 167 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.7951 (ttt180) REVERT: G 71 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8815 (pp) REVERT: G 157 SER cc_start: 0.8402 (m) cc_final: 0.8045 (m) REVERT: H 77 GLU cc_start: 0.7308 (mm-30) cc_final: 0.6625 (mm-30) REVERT: H 148 GLN cc_start: 0.8059 (mt0) cc_final: 0.7816 (mt0) REVERT: I 71 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8815 (pp) REVERT: I 157 SER cc_start: 0.8402 (m) cc_final: 0.8044 (m) REVERT: J 37 GLN cc_start: 0.8118 (OUTLIER) cc_final: 0.7824 (pt0) REVERT: J 157 SER cc_start: 0.8734 (m) cc_final: 0.7853 (t) REVERT: J 158 GLU cc_start: 0.6761 (mm-30) cc_final: 0.6423 (mm-30) REVERT: J 167 ARG cc_start: 0.8791 (OUTLIER) cc_final: 0.8269 (ttt180) REVERT: K 77 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6642 (mm-30) REVERT: K 167 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.7969 (ttt180) REVERT: L 148 GLN cc_start: 0.8062 (mt0) cc_final: 0.7816 (mt0) REVERT: M 167 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.7951 (ttt180) REVERT: N 77 GLU cc_start: 0.7396 (mm-30) cc_final: 0.6854 (mm-30) REVERT: O 77 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6614 (mm-30) REVERT: P 71 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8850 (pp) REVERT: P 167 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.7022 (ttt180) REVERT: Q 77 GLU cc_start: 0.7218 (mm-30) cc_final: 0.6614 (mm-30) REVERT: R 77 GLU cc_start: 0.7324 (mm-30) cc_final: 0.6358 (mm-30) REVERT: R 148 GLN cc_start: 0.8037 (mt0) cc_final: 0.7803 (mt0) REVERT: R 157 SER cc_start: 0.8714 (m) cc_final: 0.7848 (t) REVERT: S 37 GLN cc_start: 0.8026 (OUTLIER) cc_final: 0.7726 (pt0) REVERT: S 74 ARG cc_start: 0.8300 (mmm160) cc_final: 0.8065 (mmm160) REVERT: S 77 GLU cc_start: 0.7585 (mm-30) cc_final: 0.6217 (mm-30) REVERT: S 129 ASP cc_start: 0.8158 (OUTLIER) cc_final: 0.7684 (m-30) REVERT: S 157 SER cc_start: 0.8992 (m) cc_final: 0.7768 (t) REVERT: S 158 GLU cc_start: 0.6765 (mm-30) cc_final: 0.6543 (mm-30) REVERT: S 167 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.8250 (ttt180) REVERT: T 77 GLU cc_start: 0.7632 (mm-30) cc_final: 0.6474 (mm-30) REVERT: T 129 ASP cc_start: 0.8170 (m-30) cc_final: 0.7526 (m-30) REVERT: T 157 SER cc_start: 0.8985 (m) cc_final: 0.7375 (t) REVERT: T 158 GLU cc_start: 0.6807 (OUTLIER) cc_final: 0.6333 (mm-30) REVERT: U 77 GLU cc_start: 0.7370 (mm-30) cc_final: 0.6697 (mm-30) REVERT: U 167 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.7971 (ttt180) REVERT: V 77 GLU cc_start: 0.7396 (mm-30) cc_final: 0.6855 (mm-30) REVERT: W 71 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8866 (pp) REVERT: W 167 ARG cc_start: 0.8819 (OUTLIER) cc_final: 0.7022 (ttt180) REVERT: X 71 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8883 (pp) REVERT: X 167 ARG cc_start: 0.8832 (OUTLIER) cc_final: 0.7513 (ttt180) REVERT: Y 37 GLN cc_start: 0.8122 (OUTLIER) cc_final: 0.7823 (pt0) REVERT: Y 157 SER cc_start: 0.8735 (m) cc_final: 0.7855 (t) REVERT: Y 158 GLU cc_start: 0.6767 (mm-30) cc_final: 0.6424 (mm-30) REVERT: Y 167 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.8270 (ttt180) REVERT: Z 78 LEU cc_start: 0.9001 (OUTLIER) cc_final: 0.8640 (pt) REVERT: Z 151 TYR cc_start: 0.8876 (m-80) cc_final: 0.8623 (m-80) REVERT: Z 167 ARG cc_start: 0.8756 (OUTLIER) cc_final: 0.8444 (ttt180) REVERT: 0 77 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7198 (mm-30) REVERT: 0 167 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.8440 (ttt180) REVERT: 1 78 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8698 (pt) REVERT: 1 151 TYR cc_start: 0.8851 (m-80) cc_final: 0.8520 (m-80) REVERT: 1 167 ARG cc_start: 0.8756 (OUTLIER) cc_final: 0.8479 (ttt180) REVERT: 2 77 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7201 (mm-30) REVERT: 2 167 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.8441 (ttt180) REVERT: 3 74 ARG cc_start: 0.7999 (mmm160) cc_final: 0.7177 (mmm160) REVERT: 3 129 ASP cc_start: 0.8155 (OUTLIER) cc_final: 0.7703 (m-30) REVERT: 3 167 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7949 (ttt180) REVERT: 4 71 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8845 (pp) REVERT: 4 167 ARG cc_start: 0.8811 (OUTLIER) cc_final: 0.7766 (ttt90) REVERT: 5 37 GLN cc_start: 0.8115 (OUTLIER) cc_final: 0.7821 (pt0) REVERT: 5 157 SER cc_start: 0.8773 (m) cc_final: 0.7872 (t) REVERT: 5 158 GLU cc_start: 0.6825 (mm-30) cc_final: 0.6476 (mm-30) REVERT: 5 167 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.8204 (ttt180) REVERT: 6 77 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6358 (mm-30) REVERT: 6 148 GLN cc_start: 0.8037 (mt0) cc_final: 0.7802 (mt0) REVERT: 6 157 SER cc_start: 0.8714 (m) cc_final: 0.7847 (t) REVERT: 7 74 ARG cc_start: 0.8008 (mmm160) cc_final: 0.7182 (mmm160) REVERT: 7 129 ASP cc_start: 0.8158 (OUTLIER) cc_final: 0.7722 (m-30) REVERT: 7 167 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7948 (ttt180) REVERT: 8 148 GLN cc_start: 0.8082 (mt0) cc_final: 0.7785 (mt0) REVERT: 9 77 GLU cc_start: 0.7378 (mm-30) cc_final: 0.6710 (mm-30) REVERT: 9 167 ARG cc_start: 0.8700 (OUTLIER) cc_final: 0.7972 (ttt180) REVERT: a 37 GLN cc_start: 0.8023 (OUTLIER) cc_final: 0.7725 (pt0) REVERT: a 74 ARG cc_start: 0.8301 (mmm160) cc_final: 0.8067 (mmm160) REVERT: a 77 GLU cc_start: 0.7589 (mm-30) cc_final: 0.6225 (mm-30) REVERT: a 129 ASP cc_start: 0.8161 (OUTLIER) cc_final: 0.7691 (m-30) REVERT: a 157 SER cc_start: 0.8990 (m) cc_final: 0.7768 (t) REVERT: a 158 GLU cc_start: 0.6763 (mm-30) cc_final: 0.6541 (mm-30) REVERT: a 167 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.8250 (ttt180) REVERT: b 71 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8845 (pp) REVERT: b 167 ARG cc_start: 0.8811 (OUTLIER) cc_final: 0.7766 (ttt90) REVERT: c 148 GLN cc_start: 0.8081 (mt0) cc_final: 0.7784 (mt0) REVERT: d 78 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8645 (pt) REVERT: d 151 TYR cc_start: 0.8875 (m-80) cc_final: 0.8623 (m-80) REVERT: d 167 ARG cc_start: 0.8765 (OUTLIER) cc_final: 0.8443 (ttt180) REVERT: e 78 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8698 (pt) REVERT: e 151 TYR cc_start: 0.8851 (m-80) cc_final: 0.8521 (m-80) REVERT: e 167 ARG cc_start: 0.8757 (OUTLIER) cc_final: 0.8480 (ttt180) REVERT: f 32 ARG cc_start: 0.8615 (mpp80) cc_final: 0.8154 (mpp80) REVERT: f 78 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8402 (pt) REVERT: f 157 SER cc_start: 0.8912 (m) cc_final: 0.7970 (t) REVERT: f 158 GLU cc_start: 0.6564 (mm-30) cc_final: 0.6233 (mm-30) REVERT: g 32 ARG cc_start: 0.8614 (mpp80) cc_final: 0.8153 (mpp80) REVERT: g 78 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8416 (pt) REVERT: g 158 GLU cc_start: 0.6568 (mm-30) cc_final: 0.6205 (mm-30) REVERT: h 71 LEU cc_start: 0.9151 (OUTLIER) cc_final: 0.8890 (pt) REVERT: h 77 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7237 (mm-30) REVERT: h 167 ARG cc_start: 0.8835 (OUTLIER) cc_final: 0.7445 (ttt180) REVERT: i 77 GLU cc_start: 0.7640 (mm-30) cc_final: 0.6581 (mm-30) REVERT: i 129 ASP cc_start: 0.8281 (m-30) cc_final: 0.7594 (m-30) REVERT: i 157 SER cc_start: 0.8979 (m) cc_final: 0.7611 (t) REVERT: i 158 GLU cc_start: 0.6828 (mm-30) cc_final: 0.6526 (tm-30) REVERT: j 77 GLU cc_start: 0.7676 (mm-30) cc_final: 0.6537 (mm-30) REVERT: j 129 ASP cc_start: 0.8314 (OUTLIER) cc_final: 0.7769 (m-30) REVERT: j 157 SER cc_start: 0.8980 (m) cc_final: 0.7442 (t) REVERT: j 158 GLU cc_start: 0.6902 (mm-30) cc_final: 0.6561 (mm-30) REVERT: j 167 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8223 (ttt180) REVERT: k 71 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8845 (pp) REVERT: k 167 ARG cc_start: 0.8811 (OUTLIER) cc_final: 0.7766 (ttt90) REVERT: l 71 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8866 (pp) REVERT: l 167 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.7021 (ttt180) REVERT: m 73 MET cc_start: 0.8375 (ptm) cc_final: 0.8064 (ptm) REVERT: m 74 ARG cc_start: 0.8378 (mmm160) cc_final: 0.8138 (mmm160) REVERT: m 129 ASP cc_start: 0.8123 (m-30) cc_final: 0.7662 (m-30) REVERT: m 157 SER cc_start: 0.8850 (m) cc_final: 0.7599 (t) REVERT: m 158 GLU cc_start: 0.6859 (mm-30) cc_final: 0.6362 (mm-30) REVERT: m 167 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8222 (ttt180) REVERT: n 78 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8661 (pt) REVERT: n 151 TYR cc_start: 0.8870 (m-80) cc_final: 0.8569 (m-80) REVERT: n 167 ARG cc_start: 0.8761 (OUTLIER) cc_final: 0.8496 (ttt180) REVERT: o 148 GLN cc_start: 0.8083 (mt0) cc_final: 0.7786 (mt0) REVERT: p 77 GLU cc_start: 0.7219 (mm-30) cc_final: 0.6614 (mm-30) REVERT: q 77 GLU cc_start: 0.7441 (mm-30) cc_final: 0.6926 (mm-30) REVERT: r 167 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.7951 (ttt180) REVERT: s 32 ARG cc_start: 0.8849 (mpp80) cc_final: 0.8196 (mpp80) REVERT: s 78 LEU cc_start: 0.8929 (OUTLIER) cc_final: 0.8636 (pt) REVERT: s 151 TYR cc_start: 0.8869 (m-80) cc_final: 0.8618 (m-80) REVERT: s 167 ARG cc_start: 0.8759 (OUTLIER) cc_final: 0.8414 (ttt180) REVERT: t 77 GLU cc_start: 0.7626 (mm-30) cc_final: 0.7196 (mm-30) REVERT: t 167 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.8441 (ttt180) REVERT: u 71 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8829 (pp) REVERT: u 78 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8689 (pt) REVERT: v 73 MET cc_start: 0.8377 (ptm) cc_final: 0.8066 (ptm) REVERT: v 74 ARG cc_start: 0.8378 (mmm160) cc_final: 0.8138 (mmm160) REVERT: v 129 ASP cc_start: 0.8125 (m-30) cc_final: 0.7662 (m-30) REVERT: v 157 SER cc_start: 0.8849 (m) cc_final: 0.7601 (t) REVERT: v 158 GLU cc_start: 0.6857 (mm-30) cc_final: 0.6360 (mm-30) REVERT: v 167 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.8221 (ttt180) REVERT: w 148 GLN cc_start: 0.8063 (mt0) cc_final: 0.7819 (mt0) REVERT: x 157 SER cc_start: 0.8815 (m) cc_final: 0.8025 (t) REVERT: x 167 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.7948 (ttt180) outliers start: 563 outliers final: 415 residues processed: 2386 average time/residue: 0.6904 time to fit residues: 2768.9949 Evaluate side-chains 2484 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 487 poor density : 1997 time to evaluate : 6.242 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 158 GLU Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 125 VAL Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 167 ARG Chi-restraints excluded: chain C residue 37 GLN Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 129 ASP Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 115 ILE Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 28 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 138 ILE Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain F residue 167 ARG Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 70 THR Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain H residue 36 HIS Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 115 ILE Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 157 SER Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 125 VAL Chi-restraints excluded: chain J residue 154 MET Chi-restraints excluded: chain J residue 162 THR Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 154 MET Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 167 ARG Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 115 ILE Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 138 ILE Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 154 MET Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain M residue 167 ARG Chi-restraints excluded: chain N residue 36 HIS Chi-restraints excluded: chain N residue 37 GLN Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 90 ILE Chi-restraints excluded: chain N residue 111 MET Chi-restraints excluded: chain N residue 115 ILE Chi-restraints excluded: chain N residue 125 VAL Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain N residue 157 SER Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 138 ILE Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 154 MET Chi-restraints excluded: chain O residue 157 SER Chi-restraints excluded: chain O residue 165 GLU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 ARG Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain Q residue 154 MET Chi-restraints excluded: chain Q residue 157 SER Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 125 VAL Chi-restraints excluded: chain R residue 138 ILE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 37 GLN Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 129 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain S residue 172 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 162 THR Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 138 ILE Chi-restraints excluded: chain U residue 152 VAL Chi-restraints excluded: chain U residue 154 MET Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 167 ARG Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 36 HIS Chi-restraints excluded: chain V residue 37 GLN Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 90 ILE Chi-restraints excluded: chain V residue 111 MET Chi-restraints excluded: chain V residue 115 ILE Chi-restraints excluded: chain V residue 125 VAL Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 157 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 167 ARG Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 125 VAL Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 167 ARG Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 37 GLN Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 162 THR Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Y residue 172 VAL Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 102 LEU Chi-restraints excluded: chain Z residue 115 ILE Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 46 VAL Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 115 ILE Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 0 residue 157 SER Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 0 residue 172 VAL Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 102 LEU Chi-restraints excluded: chain 1 residue 115 ILE Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 1 residue 172 VAL Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 46 VAL Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 115 ILE Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 157 SER Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 37 GLN Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 78 LEU Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 138 ILE Chi-restraints excluded: chain 3 residue 152 VAL Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 70 THR Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 111 MET Chi-restraints excluded: chain 4 residue 129 ASP Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 37 GLN Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 162 THR Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 6 residue 78 LEU Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 138 ILE Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 51 ILE Chi-restraints excluded: chain 7 residue 78 LEU Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 138 ILE Chi-restraints excluded: chain 7 residue 152 VAL Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 115 ILE Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 8 residue 157 SER Chi-restraints excluded: chain 9 residue 28 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 37 GLN Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 78 LEU Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 152 VAL Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain 9 residue 167 ARG Chi-restraints excluded: chain 9 residue 172 VAL Chi-restraints excluded: chain a residue 37 GLN Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 129 ASP Chi-restraints excluded: chain a residue 162 THR Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain a residue 172 VAL Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 111 MET Chi-restraints excluded: chain b residue 129 ASP Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 115 ILE Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain c residue 157 SER Chi-restraints excluded: chain d residue 46 VAL Chi-restraints excluded: chain d residue 57 VAL Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 102 LEU Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 115 ILE Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain e residue 172 VAL Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 46 VAL Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 102 LEU Chi-restraints excluded: chain f residue 115 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 172 VAL Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 46 VAL Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 102 LEU Chi-restraints excluded: chain g residue 115 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain g residue 157 SER Chi-restraints excluded: chain g residue 172 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 125 VAL Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain h residue 167 ARG Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 162 THR Chi-restraints excluded: chain i residue 172 VAL Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 129 ASP Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 111 MET Chi-restraints excluded: chain k residue 129 ASP Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain l residue 167 ARG Chi-restraints excluded: chain m residue 33 VAL Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 162 THR Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 102 LEU Chi-restraints excluded: chain n residue 115 ILE Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain n residue 172 VAL Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 115 ILE Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 51 ILE Chi-restraints excluded: chain p residue 78 LEU Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 138 ILE Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 154 MET Chi-restraints excluded: chain p residue 157 SER Chi-restraints excluded: chain p residue 165 GLU Chi-restraints excluded: chain p residue 172 VAL Chi-restraints excluded: chain q residue 36 HIS Chi-restraints excluded: chain q residue 37 GLN Chi-restraints excluded: chain q residue 78 LEU Chi-restraints excluded: chain q residue 90 ILE Chi-restraints excluded: chain q residue 111 MET Chi-restraints excluded: chain q residue 115 ILE Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 157 SER Chi-restraints excluded: chain r residue 28 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 51 ILE Chi-restraints excluded: chain r residue 78 LEU Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 138 ILE Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 154 MET Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain r residue 167 ARG Chi-restraints excluded: chain s residue 46 VAL Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 115 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 129 ASP Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain s residue 172 VAL Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 46 VAL Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 115 ILE Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain t residue 157 SER Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain t residue 172 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 78 LEU Chi-restraints excluded: chain u residue 125 VAL Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 162 THR Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 36 HIS Chi-restraints excluded: chain w residue 78 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 115 ILE Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain w residue 157 SER Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 37 GLN Chi-restraints excluded: chain x residue 51 ILE Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 78 LEU Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 165 GLU Chi-restraints excluded: chain x residue 167 ARG Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 500 optimal weight: 4.9990 chunk 323 optimal weight: 6.9990 chunk 483 optimal weight: 0.9990 chunk 243 optimal weight: 7.9990 chunk 159 optimal weight: 3.9990 chunk 156 optimal weight: 4.9990 chunk 514 optimal weight: 2.9990 chunk 551 optimal weight: 2.9990 chunk 400 optimal weight: 5.9990 chunk 75 optimal weight: 8.9990 chunk 636 optimal weight: 0.0040 overall best weight: 2.2000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 148 GLN ** C 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN I 148 GLN ** J 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** S 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN X 148 GLN ** Y 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 GLN ** 5 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 GLN h 148 GLN ** j 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN l 148 GLN ** m 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 123 ASN u 148 GLN ** v 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7970 moved from start: 0.3763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 68220 Z= 0.318 Angle : 0.631 8.549 92160 Z= 0.327 Chirality : 0.051 0.269 11100 Planarity : 0.005 0.046 11400 Dihedral : 6.661 51.808 9499 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 19.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.28 % Favored : 89.72 % Rotamer: Outliers : 7.91 % Allowed : 24.93 % Favored : 67.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.97 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -1.54 (0.08), residues: 3960 loop : -2.38 (0.09), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP j 93 HIS 0.003 0.001 HIS H 149 PHE 0.015 0.002 PHE 8 134 TYR 0.021 0.002 TYR r 151 ARG 0.005 0.001 ARG I 59 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2664 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 603 poor density : 2061 time to evaluate : 7.583 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8625 (mpp80) cc_final: 0.8169 (mpp80) REVERT: A 151 TYR cc_start: 0.8855 (m-80) cc_final: 0.8572 (m-80) REVERT: A 158 GLU cc_start: 0.6549 (OUTLIER) cc_final: 0.6169 (mm-30) REVERT: B 71 LEU cc_start: 0.9309 (OUTLIER) cc_final: 0.8872 (pp) REVERT: B 74 ARG cc_start: 0.8108 (mmm160) cc_final: 0.7874 (mmm160) REVERT: B 167 ARG cc_start: 0.8837 (OUTLIER) cc_final: 0.7448 (ttt180) REVERT: C 77 GLU cc_start: 0.7591 (mm-30) cc_final: 0.6216 (mm-30) REVERT: C 129 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7875 (m-30) REVERT: C 157 SER cc_start: 0.8959 (m) cc_final: 0.7743 (t) REVERT: C 158 GLU cc_start: 0.6780 (mm-30) cc_final: 0.6551 (mm-30) REVERT: C 167 ARG cc_start: 0.8740 (OUTLIER) cc_final: 0.8268 (ttt180) REVERT: D 77 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7341 (mm-30) REVERT: D 129 ASP cc_start: 0.8206 (m-30) cc_final: 0.7795 (m-30) REVERT: D 158 GLU cc_start: 0.6799 (OUTLIER) cc_final: 0.6280 (mm-30) REVERT: E 77 GLU cc_start: 0.7332 (mm-30) cc_final: 0.6321 (mm-30) REVERT: E 139 ARG cc_start: 0.6601 (mtt-85) cc_final: 0.6211 (mmt180) REVERT: E 148 GLN cc_start: 0.8029 (mt0) cc_final: 0.7811 (mt0) REVERT: E 157 SER cc_start: 0.8795 (m) cc_final: 0.7903 (t) REVERT: F 167 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.7959 (ttt180) REVERT: G 71 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8809 (pp) REVERT: G 167 ARG cc_start: 0.8814 (OUTLIER) cc_final: 0.7071 (ttt180) REVERT: H 77 GLU cc_start: 0.7380 (mm-30) cc_final: 0.6748 (mm-30) REVERT: H 148 GLN cc_start: 0.8102 (mt0) cc_final: 0.7884 (mt0) REVERT: I 71 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8808 (pp) REVERT: I 167 ARG cc_start: 0.8815 (OUTLIER) cc_final: 0.7072 (ttt180) REVERT: J 157 SER cc_start: 0.8750 (m) cc_final: 0.7888 (t) REVERT: J 158 GLU cc_start: 0.6767 (mm-30) cc_final: 0.6348 (mm-30) REVERT: J 167 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8219 (ttt180) REVERT: K 77 GLU cc_start: 0.7463 (mm-30) cc_final: 0.6848 (mm-30) REVERT: K 167 ARG cc_start: 0.8706 (OUTLIER) cc_final: 0.7978 (ttt180) REVERT: L 148 GLN cc_start: 0.8131 (mt0) cc_final: 0.7923 (mt0) REVERT: M 167 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.7958 (ttt180) REVERT: N 77 GLU cc_start: 0.7463 (mm-30) cc_final: 0.7052 (mm-30) REVERT: O 77 GLU cc_start: 0.7416 (mm-30) cc_final: 0.6898 (mm-30) REVERT: P 71 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8826 (pp) REVERT: P 77 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7503 (mm-30) REVERT: P 167 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7003 (ttt180) REVERT: Q 77 GLU cc_start: 0.7415 (mm-30) cc_final: 0.6897 (mm-30) REVERT: R 77 GLU cc_start: 0.7331 (mm-30) cc_final: 0.6320 (mm-30) REVERT: R 139 ARG cc_start: 0.6601 (mtt-85) cc_final: 0.6211 (mmt180) REVERT: R 148 GLN cc_start: 0.8030 (mt0) cc_final: 0.7812 (mt0) REVERT: R 157 SER cc_start: 0.8794 (m) cc_final: 0.7904 (t) REVERT: S 77 GLU cc_start: 0.7593 (mm-30) cc_final: 0.6214 (mm-30) REVERT: S 129 ASP cc_start: 0.8212 (OUTLIER) cc_final: 0.7875 (m-30) REVERT: S 157 SER cc_start: 0.8960 (m) cc_final: 0.7741 (t) REVERT: S 158 GLU cc_start: 0.6782 (mm-30) cc_final: 0.6553 (mm-30) REVERT: S 167 ARG cc_start: 0.8740 (OUTLIER) cc_final: 0.8268 (ttt180) REVERT: T 77 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7343 (mm-30) REVERT: T 129 ASP cc_start: 0.8208 (m-30) cc_final: 0.7796 (m-30) REVERT: T 158 GLU cc_start: 0.6807 (OUTLIER) cc_final: 0.6287 (mm-30) REVERT: U 77 GLU cc_start: 0.7495 (mm-30) cc_final: 0.6888 (mm-30) REVERT: U 167 ARG cc_start: 0.8705 (OUTLIER) cc_final: 0.7979 (ttt180) REVERT: V 77 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7053 (mm-30) REVERT: W 71 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8847 (pp) REVERT: W 167 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7003 (ttt180) REVERT: X 71 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8884 (pp) REVERT: X 167 ARG cc_start: 0.8811 (OUTLIER) cc_final: 0.7442 (ttt180) REVERT: Y 157 SER cc_start: 0.8753 (m) cc_final: 0.7894 (t) REVERT: Y 158 GLU cc_start: 0.6773 (mm-30) cc_final: 0.6352 (mm-30) REVERT: Y 167 ARG cc_start: 0.8726 (OUTLIER) cc_final: 0.8221 (ttt180) REVERT: Z 77 GLU cc_start: 0.7496 (mm-30) cc_final: 0.7177 (mm-30) REVERT: Z 78 LEU cc_start: 0.8951 (OUTLIER) cc_final: 0.8590 (pt) REVERT: Z 151 TYR cc_start: 0.8867 (m-80) cc_final: 0.8607 (m-80) REVERT: Z 167 ARG cc_start: 0.8755 (OUTLIER) cc_final: 0.8449 (ttt180) REVERT: 0 77 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7230 (mm-30) REVERT: 0 167 ARG cc_start: 0.8769 (OUTLIER) cc_final: 0.8463 (ttt180) REVERT: 1 32 ARG cc_start: 0.8583 (mpp80) cc_final: 0.8278 (mpp80) REVERT: 1 78 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8817 (pt) REVERT: 1 151 TYR cc_start: 0.8843 (m-80) cc_final: 0.8490 (m-80) REVERT: 1 167 ARG cc_start: 0.8728 (OUTLIER) cc_final: 0.8472 (ttt180) REVERT: 2 77 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7220 (mm-30) REVERT: 2 167 ARG cc_start: 0.8770 (OUTLIER) cc_final: 0.8465 (ttt180) REVERT: 3 74 ARG cc_start: 0.8002 (mmm160) cc_final: 0.7391 (mmm160) REVERT: 3 77 GLU cc_start: 0.7487 (mm-30) cc_final: 0.6906 (mm-30) REVERT: 3 129 ASP cc_start: 0.8182 (OUTLIER) cc_final: 0.7741 (m-30) REVERT: 3 167 ARG cc_start: 0.8692 (OUTLIER) cc_final: 0.7941 (ttt180) REVERT: 4 71 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8833 (pp) REVERT: 4 167 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.7576 (ttt90) REVERT: 5 157 SER cc_start: 0.8727 (m) cc_final: 0.7754 (t) REVERT: 5 158 GLU cc_start: 0.6794 (mm-30) cc_final: 0.6442 (mm-30) REVERT: 5 167 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8222 (ttt180) REVERT: 6 77 GLU cc_start: 0.7332 (mm-30) cc_final: 0.6321 (mm-30) REVERT: 6 139 ARG cc_start: 0.6602 (mtt-85) cc_final: 0.6212 (mmt180) REVERT: 6 148 GLN cc_start: 0.8028 (mt0) cc_final: 0.7811 (mt0) REVERT: 6 157 SER cc_start: 0.8794 (m) cc_final: 0.7903 (t) REVERT: 7 74 ARG cc_start: 0.8005 (mmm160) cc_final: 0.7394 (mmm160) REVERT: 7 77 GLU cc_start: 0.7464 (mm-30) cc_final: 0.6873 (mm-30) REVERT: 7 129 ASP cc_start: 0.8188 (OUTLIER) cc_final: 0.7750 (m-30) REVERT: 7 167 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.7939 (ttt180) REVERT: 8 77 GLU cc_start: 0.7344 (mm-30) cc_final: 0.6707 (mm-30) REVERT: 8 148 GLN cc_start: 0.8068 (mt0) cc_final: 0.7810 (mt0) REVERT: 9 77 GLU cc_start: 0.7531 (mm-30) cc_final: 0.6941 (mm-30) REVERT: 9 167 ARG cc_start: 0.8707 (OUTLIER) cc_final: 0.7979 (ttt180) REVERT: a 77 GLU cc_start: 0.7575 (mm-30) cc_final: 0.6205 (mm-30) REVERT: a 129 ASP cc_start: 0.8237 (OUTLIER) cc_final: 0.7898 (m-30) REVERT: a 157 SER cc_start: 0.8959 (m) cc_final: 0.7745 (t) REVERT: a 158 GLU cc_start: 0.6781 (mm-30) cc_final: 0.6551 (mm-30) REVERT: a 167 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.8266 (ttt180) REVERT: b 71 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8832 (pp) REVERT: b 167 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.7577 (ttt180) REVERT: c 77 GLU cc_start: 0.7344 (mm-30) cc_final: 0.6707 (mm-30) REVERT: c 148 GLN cc_start: 0.8070 (mt0) cc_final: 0.7812 (mt0) REVERT: d 77 GLU cc_start: 0.7496 (mm-30) cc_final: 0.7172 (mm-30) REVERT: d 78 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8590 (pt) REVERT: d 151 TYR cc_start: 0.8867 (m-80) cc_final: 0.8612 (m-80) REVERT: d 167 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.8450 (ttt180) REVERT: e 32 ARG cc_start: 0.8582 (mpp80) cc_final: 0.8266 (mpp80) REVERT: e 78 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8817 (pt) REVERT: e 151 TYR cc_start: 0.8857 (m-80) cc_final: 0.8509 (m-80) REVERT: e 167 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8473 (ttt180) REVERT: f 32 ARG cc_start: 0.8632 (mpp80) cc_final: 0.8175 (mpp80) REVERT: f 78 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8525 (pt) REVERT: f 151 TYR cc_start: 0.8740 (m-80) cc_final: 0.8505 (m-80) REVERT: f 157 SER cc_start: 0.8936 (m) cc_final: 0.8023 (t) REVERT: f 158 GLU cc_start: 0.6580 (mm-30) cc_final: 0.6243 (mm-30) REVERT: g 32 ARG cc_start: 0.8633 (mpp80) cc_final: 0.8174 (mpp80) REVERT: g 78 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8387 (pt) REVERT: g 151 TYR cc_start: 0.8859 (m-80) cc_final: 0.8618 (m-80) REVERT: g 158 GLU cc_start: 0.6600 (mm-30) cc_final: 0.6229 (mm-30) REVERT: h 71 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8851 (pt) REVERT: h 167 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.7442 (ttt180) REVERT: i 77 GLU cc_start: 0.7667 (mm-30) cc_final: 0.6603 (mm-30) REVERT: i 129 ASP cc_start: 0.8227 (OUTLIER) cc_final: 0.7729 (m-30) REVERT: i 157 SER cc_start: 0.8931 (m) cc_final: 0.7769 (t) REVERT: i 158 GLU cc_start: 0.6881 (mm-30) cc_final: 0.6598 (tm-30) REVERT: j 77 GLU cc_start: 0.7674 (mm-30) cc_final: 0.6530 (mm-30) REVERT: j 129 ASP cc_start: 0.8256 (OUTLIER) cc_final: 0.7842 (m-30) REVERT: j 157 SER cc_start: 0.8953 (m) cc_final: 0.7437 (t) REVERT: j 158 GLU cc_start: 0.6902 (mm-30) cc_final: 0.6591 (mm-30) REVERT: j 167 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8234 (ttt180) REVERT: k 71 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8832 (pp) REVERT: k 167 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.7577 (ttt180) REVERT: l 71 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8846 (pp) REVERT: l 167 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7003 (ttt180) REVERT: m 73 MET cc_start: 0.8407 (ptm) cc_final: 0.8122 (ptm) REVERT: m 74 ARG cc_start: 0.8374 (mmm160) cc_final: 0.8123 (mmm160) REVERT: m 129 ASP cc_start: 0.8252 (m-30) cc_final: 0.7740 (m-30) REVERT: m 157 SER cc_start: 0.8817 (m) cc_final: 0.7594 (t) REVERT: m 158 GLU cc_start: 0.6847 (mm-30) cc_final: 0.6345 (mm-30) REVERT: m 167 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.8235 (ttt180) REVERT: n 32 ARG cc_start: 0.8592 (mpp80) cc_final: 0.8278 (mpp80) REVERT: n 78 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8715 (pt) REVERT: n 111 MET cc_start: 0.8117 (ttm) cc_final: 0.7898 (ttp) REVERT: n 151 TYR cc_start: 0.8884 (m-80) cc_final: 0.8596 (m-80) REVERT: n 167 ARG cc_start: 0.8727 (OUTLIER) cc_final: 0.8479 (ttt180) REVERT: o 77 GLU cc_start: 0.7362 (mm-30) cc_final: 0.6693 (mm-30) REVERT: o 148 GLN cc_start: 0.8070 (mt0) cc_final: 0.7811 (mt0) REVERT: p 77 GLU cc_start: 0.7416 (mm-30) cc_final: 0.6898 (mm-30) REVERT: q 77 GLU cc_start: 0.7478 (mm-30) cc_final: 0.7072 (mm-30) REVERT: r 167 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.7958 (ttt180) REVERT: s 32 ARG cc_start: 0.8846 (mpp80) cc_final: 0.8177 (mpp80) REVERT: s 78 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8766 (pt) REVERT: s 167 ARG cc_start: 0.8758 (OUTLIER) cc_final: 0.8429 (ttt180) REVERT: t 77 GLU cc_start: 0.7647 (mm-30) cc_final: 0.7218 (mm-30) REVERT: t 167 ARG cc_start: 0.8769 (OUTLIER) cc_final: 0.8465 (ttt180) REVERT: u 71 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8819 (pp) REVERT: u 78 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8636 (pt) REVERT: u 167 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.7025 (ttt180) REVERT: v 73 MET cc_start: 0.8408 (ptm) cc_final: 0.8122 (ptm) REVERT: v 74 ARG cc_start: 0.8374 (mmm160) cc_final: 0.8122 (mmm160) REVERT: v 129 ASP cc_start: 0.8254 (m-30) cc_final: 0.7741 (m-30) REVERT: v 157 SER cc_start: 0.8819 (m) cc_final: 0.7596 (t) REVERT: v 158 GLU cc_start: 0.6847 (mm-30) cc_final: 0.6346 (mm-30) REVERT: v 167 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.8235 (ttt180) REVERT: w 77 GLU cc_start: 0.7206 (mm-30) cc_final: 0.6720 (mm-30) REVERT: w 148 GLN cc_start: 0.8132 (mt0) cc_final: 0.7924 (mt0) REVERT: x 157 SER cc_start: 0.8831 (m) cc_final: 0.8091 (t) REVERT: x 167 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.7944 (ttt180) outliers start: 603 outliers final: 434 residues processed: 2440 average time/residue: 0.6514 time to fit residues: 2659.0844 Evaluate side-chains 2512 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 504 poor density : 2008 time to evaluate : 6.223 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 HIS Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain A residue 157 SER Chi-restraints excluded: chain A residue 158 GLU Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 36 HIS Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 125 VAL Chi-restraints excluded: chain B residue 129 ASP Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain B residue 167 ARG Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 129 ASP Chi-restraints excluded: chain C residue 162 THR Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain C residue 172 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain D residue 162 THR Chi-restraints excluded: chain D residue 172 VAL Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 125 VAL Chi-restraints excluded: chain E residue 138 ILE Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 28 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 138 ILE Chi-restraints excluded: chain F residue 152 VAL Chi-restraints excluded: chain F residue 154 MET Chi-restraints excluded: chain F residue 157 SER Chi-restraints excluded: chain F residue 160 VAL Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain F residue 167 ARG Chi-restraints excluded: chain F residue 172 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 70 THR Chi-restraints excluded: chain G residue 71 LEU Chi-restraints excluded: chain G residue 125 VAL Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain G residue 167 ARG Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 125 VAL Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain H residue 157 SER Chi-restraints excluded: chain H residue 172 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 71 LEU Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain I residue 167 ARG Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 125 VAL Chi-restraints excluded: chain J residue 162 THR Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain J residue 172 VAL Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 37 GLN Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 154 MET Chi-restraints excluded: chain K residue 157 SER Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 167 ARG Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 115 ILE Chi-restraints excluded: chain L residue 125 VAL Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain L residue 172 VAL Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 138 ILE Chi-restraints excluded: chain M residue 152 VAL Chi-restraints excluded: chain M residue 154 MET Chi-restraints excluded: chain M residue 157 SER Chi-restraints excluded: chain M residue 160 VAL Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain M residue 167 ARG Chi-restraints excluded: chain M residue 172 VAL Chi-restraints excluded: chain N residue 36 HIS Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 111 MET Chi-restraints excluded: chain N residue 125 VAL Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain N residue 157 SER Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 111 MET Chi-restraints excluded: chain O residue 138 ILE Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 154 MET Chi-restraints excluded: chain O residue 157 SER Chi-restraints excluded: chain O residue 165 GLU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 71 LEU Chi-restraints excluded: chain P residue 125 VAL Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 ARG Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 111 MET Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain Q residue 154 MET Chi-restraints excluded: chain Q residue 157 SER Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 125 VAL Chi-restraints excluded: chain R residue 138 ILE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 129 ASP Chi-restraints excluded: chain S residue 162 THR Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain S residue 172 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain T residue 162 THR Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 37 GLN Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 138 ILE Chi-restraints excluded: chain U residue 152 VAL Chi-restraints excluded: chain U residue 154 MET Chi-restraints excluded: chain U residue 157 SER Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 167 ARG Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 36 HIS Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 111 MET Chi-restraints excluded: chain V residue 125 VAL Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 157 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 71 LEU Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 167 ARG Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 71 LEU Chi-restraints excluded: chain X residue 129 ASP Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain X residue 162 THR Chi-restraints excluded: chain X residue 167 ARG Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 125 VAL Chi-restraints excluded: chain Y residue 162 THR Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 102 LEU Chi-restraints excluded: chain Z residue 115 ILE Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain Z residue 172 VAL Chi-restraints excluded: chain 0 residue 36 HIS Chi-restraints excluded: chain 0 residue 46 VAL Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 115 ILE Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 0 residue 157 SER Chi-restraints excluded: chain 0 residue 167 ARG Chi-restraints excluded: chain 0 residue 172 VAL Chi-restraints excluded: chain 1 residue 36 HIS Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 78 LEU Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 102 LEU Chi-restraints excluded: chain 1 residue 115 ILE Chi-restraints excluded: chain 1 residue 125 VAL Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 1 residue 167 ARG Chi-restraints excluded: chain 1 residue 172 VAL Chi-restraints excluded: chain 2 residue 36 HIS Chi-restraints excluded: chain 2 residue 46 VAL Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 115 ILE Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 157 SER Chi-restraints excluded: chain 2 residue 167 ARG Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 37 GLN Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 138 ILE Chi-restraints excluded: chain 3 residue 152 VAL Chi-restraints excluded: chain 3 residue 157 SER Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 36 HIS Chi-restraints excluded: chain 4 residue 70 THR Chi-restraints excluded: chain 4 residue 71 LEU Chi-restraints excluded: chain 4 residue 111 MET Chi-restraints excluded: chain 4 residue 129 ASP Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 162 THR Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 125 VAL Chi-restraints excluded: chain 5 residue 162 THR Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 5 residue 172 VAL Chi-restraints excluded: chain 6 residue 78 LEU Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 138 ILE Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 37 GLN Chi-restraints excluded: chain 7 residue 51 ILE Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 138 ILE Chi-restraints excluded: chain 7 residue 152 VAL Chi-restraints excluded: chain 7 residue 157 SER Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 8 residue 157 SER Chi-restraints excluded: chain 9 residue 28 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 37 GLN Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 152 VAL Chi-restraints excluded: chain 9 residue 157 SER Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain 9 residue 167 ARG Chi-restraints excluded: chain 9 residue 172 VAL Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 129 ASP Chi-restraints excluded: chain a residue 162 THR Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain a residue 172 VAL Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 36 HIS Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 71 LEU Chi-restraints excluded: chain b residue 111 MET Chi-restraints excluded: chain b residue 129 ASP Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 162 THR Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain c residue 157 SER Chi-restraints excluded: chain d residue 46 VAL Chi-restraints excluded: chain d residue 57 VAL Chi-restraints excluded: chain d residue 78 LEU Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 102 LEU Chi-restraints excluded: chain d residue 115 ILE Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain d residue 172 VAL Chi-restraints excluded: chain e residue 36 HIS Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 78 LEU Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 115 ILE Chi-restraints excluded: chain e residue 125 VAL Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain e residue 167 ARG Chi-restraints excluded: chain e residue 172 VAL Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 46 VAL Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 102 LEU Chi-restraints excluded: chain f residue 115 ILE Chi-restraints excluded: chain f residue 125 VAL Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain f residue 172 VAL Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 46 VAL Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 102 LEU Chi-restraints excluded: chain g residue 115 ILE Chi-restraints excluded: chain g residue 125 VAL Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain g residue 157 SER Chi-restraints excluded: chain g residue 172 VAL Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 125 VAL Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain h residue 167 ARG Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain i residue 129 ASP Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 162 THR Chi-restraints excluded: chain i residue 172 VAL Chi-restraints excluded: chain j residue 33 VAL Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 129 ASP Chi-restraints excluded: chain j residue 162 THR Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 36 HIS Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 71 LEU Chi-restraints excluded: chain k residue 111 MET Chi-restraints excluded: chain k residue 129 ASP Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 162 THR Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 71 LEU Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain l residue 167 ARG Chi-restraints excluded: chain m residue 33 VAL Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 78 LEU Chi-restraints excluded: chain m residue 162 THR Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 36 HIS Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 78 LEU Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 102 LEU Chi-restraints excluded: chain n residue 115 ILE Chi-restraints excluded: chain n residue 125 VAL Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 167 ARG Chi-restraints excluded: chain n residue 172 VAL Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 51 ILE Chi-restraints excluded: chain p residue 78 LEU Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 138 ILE Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 154 MET Chi-restraints excluded: chain p residue 157 SER Chi-restraints excluded: chain p residue 165 GLU Chi-restraints excluded: chain p residue 172 VAL Chi-restraints excluded: chain q residue 36 HIS Chi-restraints excluded: chain q residue 78 LEU Chi-restraints excluded: chain q residue 111 MET Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 157 SER Chi-restraints excluded: chain r residue 28 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 51 ILE Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 138 ILE Chi-restraints excluded: chain r residue 152 VAL Chi-restraints excluded: chain r residue 154 MET Chi-restraints excluded: chain r residue 157 SER Chi-restraints excluded: chain r residue 160 VAL Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain r residue 167 ARG Chi-restraints excluded: chain r residue 172 VAL Chi-restraints excluded: chain s residue 46 VAL Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 102 LEU Chi-restraints excluded: chain s residue 115 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 129 ASP Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain s residue 172 VAL Chi-restraints excluded: chain t residue 36 HIS Chi-restraints excluded: chain t residue 46 VAL Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 115 ILE Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain t residue 157 SER Chi-restraints excluded: chain t residue 167 ARG Chi-restraints excluded: chain t residue 172 VAL Chi-restraints excluded: chain u residue 28 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 71 LEU Chi-restraints excluded: chain u residue 78 LEU Chi-restraints excluded: chain u residue 125 VAL Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain u residue 167 ARG Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 78 LEU Chi-restraints excluded: chain v residue 162 THR Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 78 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 115 ILE Chi-restraints excluded: chain w residue 125 VAL Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain w residue 157 SER Chi-restraints excluded: chain w residue 172 VAL Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 37 GLN Chi-restraints excluded: chain x residue 51 ILE Chi-restraints excluded: chain x residue 71 LEU Chi-restraints excluded: chain x residue 78 LEU Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 131 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 160 VAL Chi-restraints excluded: chain x residue 165 GLU Chi-restraints excluded: chain x residue 167 ARG Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 736 optimal weight: 0.6980 chunk 775 optimal weight: 3.9990 chunk 707 optimal weight: 3.9990 chunk 754 optimal weight: 5.9990 chunk 454 optimal weight: 0.9980 chunk 328 optimal weight: 0.0870 chunk 592 optimal weight: 0.0570 chunk 231 optimal weight: 0.8980 chunk 681 optimal weight: 10.0000 chunk 713 optimal weight: 4.9990 chunk 751 optimal weight: 0.0980 overall best weight: 0.3676 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 GLN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN ** G 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 GLN ** I 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** V 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN ** X 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 148 GLN ** X 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 37 GLN ** 1 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 GLN ** 4 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 GLN ** b 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 GLN ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** h 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN ** k 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN ** n 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 37 GLN s 123 ASN ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 GLN ** u 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.4119 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 68220 Z= 0.167 Angle : 0.600 9.100 92160 Z= 0.308 Chirality : 0.049 0.260 11100 Planarity : 0.005 0.042 11400 Dihedral : 6.357 46.777 9499 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 17.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.92 % Favored : 91.08 % Rotamer: Outliers : 5.96 % Allowed : 27.22 % Favored : 66.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.71 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -1.28 (0.08), residues: 3960 loop : -2.29 (0.09), residues: 4680 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP J 93 HIS 0.003 0.001 HIS H 149 PHE 0.012 0.002 PHE 8 134 TYR 0.016 0.002 TYR 9 151 ARG 0.005 0.000 ARG W 59 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2522 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 2068 time to evaluate : 6.309 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8453 (mpp80) cc_final: 0.8045 (mpp80) REVERT: A 77 GLU cc_start: 0.7351 (mm-30) cc_final: 0.7128 (mm-30) REVERT: A 78 LEU cc_start: 0.8424 (OUTLIER) cc_final: 0.7838 (pt) REVERT: A 158 GLU cc_start: 0.6219 (mm-30) cc_final: 0.5894 (mm-30) REVERT: B 71 LEU cc_start: 0.9191 (OUTLIER) cc_final: 0.8888 (pp) REVERT: B 77 GLU cc_start: 0.7584 (mm-30) cc_final: 0.6964 (mm-30) REVERT: C 77 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7211 (mm-30) REVERT: C 129 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: C 145 SER cc_start: 0.8427 (t) cc_final: 0.8094 (p) REVERT: C 158 GLU cc_start: 0.6360 (mm-30) cc_final: 0.6101 (mm-30) REVERT: C 167 ARG cc_start: 0.8761 (OUTLIER) cc_final: 0.8344 (ttt180) REVERT: D 77 GLU cc_start: 0.7506 (mm-30) cc_final: 0.7220 (mm-30) REVERT: D 129 ASP cc_start: 0.8227 (m-30) cc_final: 0.7953 (m-30) REVERT: D 158 GLU cc_start: 0.6630 (OUTLIER) cc_final: 0.6109 (mm-30) REVERT: E 77 GLU cc_start: 0.7281 (mm-30) cc_final: 0.6680 (mm-30) REVERT: E 154 MET cc_start: 0.8541 (ptp) cc_final: 0.8256 (mtm) REVERT: E 157 SER cc_start: 0.8573 (m) cc_final: 0.8371 (m) REVERT: G 63 ARG cc_start: 0.7947 (mtp85) cc_final: 0.7192 (mmm-85) REVERT: H 77 GLU cc_start: 0.7371 (mm-30) cc_final: 0.6857 (mm-30) REVERT: H 148 GLN cc_start: 0.8055 (mt0) cc_final: 0.7816 (mt0) REVERT: H 154 MET cc_start: 0.8559 (ptp) cc_final: 0.8230 (mtm) REVERT: I 63 ARG cc_start: 0.7947 (mtp85) cc_final: 0.7191 (mmm-85) REVERT: J 32 ARG cc_start: 0.8720 (mpp80) cc_final: 0.8460 (mpp80) REVERT: J 158 GLU cc_start: 0.6572 (mm-30) cc_final: 0.6139 (mm-30) REVERT: J 167 ARG cc_start: 0.8758 (OUTLIER) cc_final: 0.8309 (ttt180) REVERT: K 77 GLU cc_start: 0.7599 (mm-30) cc_final: 0.7236 (mm-30) REVERT: K 129 ASP cc_start: 0.7926 (OUTLIER) cc_final: 0.7647 (m-30) REVERT: L 148 GLN cc_start: 0.8053 (mt0) cc_final: 0.7813 (mt0) REVERT: L 154 MET cc_start: 0.8480 (ptp) cc_final: 0.8037 (mtm) REVERT: N 77 GLU cc_start: 0.7546 (mm-30) cc_final: 0.7244 (mm-30) REVERT: N 129 ASP cc_start: 0.8064 (m-30) cc_final: 0.7816 (m-30) REVERT: N 154 MET cc_start: 0.8352 (ptp) cc_final: 0.8032 (mtm) REVERT: O 77 GLU cc_start: 0.7375 (mm-30) cc_final: 0.7081 (mm-30) REVERT: P 63 ARG cc_start: 0.8026 (mtp85) cc_final: 0.7352 (mmm-85) REVERT: P 77 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7607 (mm-30) REVERT: P 167 ARG cc_start: 0.8710 (OUTLIER) cc_final: 0.6983 (ttt180) REVERT: Q 77 GLU cc_start: 0.7375 (mm-30) cc_final: 0.7081 (mm-30) REVERT: R 154 MET cc_start: 0.8542 (ptp) cc_final: 0.8257 (mtm) REVERT: S 77 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7203 (mm-30) REVERT: S 129 ASP cc_start: 0.8187 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: S 158 GLU cc_start: 0.6363 (mm-30) cc_final: 0.6102 (mm-30) REVERT: S 167 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.8342 (ttt180) REVERT: T 77 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7226 (mm-30) REVERT: T 129 ASP cc_start: 0.8225 (m-30) cc_final: 0.7955 (m-30) REVERT: T 158 GLU cc_start: 0.6630 (OUTLIER) cc_final: 0.6110 (mm-30) REVERT: U 77 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7225 (mm-30) REVERT: U 129 ASP cc_start: 0.7923 (OUTLIER) cc_final: 0.7645 (m-30) REVERT: U 151 TYR cc_start: 0.8786 (m-80) cc_final: 0.8581 (m-80) REVERT: V 77 GLU cc_start: 0.7550 (mm-30) cc_final: 0.7247 (mm-30) REVERT: V 129 ASP cc_start: 0.8051 (m-30) cc_final: 0.7806 (m-30) REVERT: V 154 MET cc_start: 0.8315 (ptp) cc_final: 0.8007 (mtm) REVERT: W 63 ARG cc_start: 0.8026 (mtp85) cc_final: 0.7350 (mmm-85) REVERT: W 167 ARG cc_start: 0.8710 (OUTLIER) cc_final: 0.6987 (ttt180) REVERT: X 63 ARG cc_start: 0.7902 (mtp85) cc_final: 0.7177 (mmm-85) REVERT: X 158 GLU cc_start: 0.5795 (tt0) cc_final: 0.5433 (tp30) REVERT: Y 158 GLU cc_start: 0.6564 (mm-30) cc_final: 0.6132 (mm-30) REVERT: Y 167 ARG cc_start: 0.8758 (OUTLIER) cc_final: 0.8312 (ttt180) REVERT: Z 151 TYR cc_start: 0.8807 (m-80) cc_final: 0.8590 (m-80) REVERT: Z 154 MET cc_start: 0.8387 (mtp) cc_final: 0.8041 (mtm) REVERT: Z 167 ARG cc_start: 0.8682 (OUTLIER) cc_final: 0.8328 (ttt180) REVERT: 0 77 GLU cc_start: 0.7487 (mm-30) cc_final: 0.7137 (mm-30) REVERT: 1 32 ARG cc_start: 0.8449 (mpp80) cc_final: 0.8184 (mpp80) REVERT: 1 151 TYR cc_start: 0.8798 (m-80) cc_final: 0.8520 (m-80) REVERT: 2 77 GLU cc_start: 0.7482 (mm-30) cc_final: 0.7128 (mm-30) REVERT: 3 74 ARG cc_start: 0.7989 (mmm160) cc_final: 0.7310 (mmm160) REVERT: 3 77 GLU cc_start: 0.7672 (mm-30) cc_final: 0.7309 (mm-30) REVERT: 3 129 ASP cc_start: 0.7959 (OUTLIER) cc_final: 0.7606 (m-30) REVERT: 3 151 TYR cc_start: 0.8807 (m-80) cc_final: 0.8599 (m-80) REVERT: 3 167 ARG cc_start: 0.8660 (OUTLIER) cc_final: 0.7926 (ttt180) REVERT: 4 32 ARG cc_start: 0.8589 (mpp80) cc_final: 0.8069 (mpp80) REVERT: 4 63 ARG cc_start: 0.7945 (mtp85) cc_final: 0.7200 (mmm-85) REVERT: 4 167 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.7125 (ttt90) REVERT: 5 32 ARG cc_start: 0.8699 (mpp80) cc_final: 0.8452 (mpp80) REVERT: 5 129 ASP cc_start: 0.7907 (m-30) cc_final: 0.7561 (m-30) REVERT: 5 158 GLU cc_start: 0.6311 (mm-30) cc_final: 0.5903 (mm-30) REVERT: 5 167 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.8317 (ttt180) REVERT: 6 154 MET cc_start: 0.8542 (ptp) cc_final: 0.8257 (mtm) REVERT: 7 74 ARG cc_start: 0.8081 (mmm160) cc_final: 0.7417 (mmm160) REVERT: 7 77 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7201 (mm-30) REVERT: 7 129 ASP cc_start: 0.7976 (OUTLIER) cc_final: 0.7582 (m-30) REVERT: 7 151 TYR cc_start: 0.8801 (m-80) cc_final: 0.8601 (m-80) REVERT: 7 154 MET cc_start: 0.8227 (mtp) cc_final: 0.7843 (mmm) REVERT: 7 167 ARG cc_start: 0.8660 (OUTLIER) cc_final: 0.7920 (ttt180) REVERT: 8 77 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7051 (mm-30) REVERT: 8 115 ILE cc_start: 0.7546 (OUTLIER) cc_final: 0.6913 (tp) REVERT: 8 148 GLN cc_start: 0.8057 (mt0) cc_final: 0.7823 (mt0) REVERT: 8 154 MET cc_start: 0.8479 (ptp) cc_final: 0.8128 (mtm) REVERT: 9 77 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7279 (mm-30) REVERT: a 77 GLU cc_start: 0.7535 (mm-30) cc_final: 0.6191 (mm-30) REVERT: a 129 ASP cc_start: 0.8162 (m-30) cc_final: 0.7802 (m-30) REVERT: a 145 SER cc_start: 0.8425 (t) cc_final: 0.8086 (p) REVERT: a 157 SER cc_start: 0.8839 (m) cc_final: 0.7536 (t) REVERT: a 167 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.8274 (ttt180) REVERT: b 32 ARG cc_start: 0.8589 (mpp80) cc_final: 0.8069 (mpp80) REVERT: b 63 ARG cc_start: 0.7944 (mtp85) cc_final: 0.7199 (mmm-85) REVERT: b 167 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.7125 (ttt90) REVERT: c 77 GLU cc_start: 0.7424 (mm-30) cc_final: 0.7051 (mm-30) REVERT: c 115 ILE cc_start: 0.7545 (OUTLIER) cc_final: 0.6913 (tp) REVERT: c 148 GLN cc_start: 0.8059 (mt0) cc_final: 0.7823 (mt0) REVERT: c 154 MET cc_start: 0.8478 (ptp) cc_final: 0.8128 (mtm) REVERT: d 151 TYR cc_start: 0.8806 (m-80) cc_final: 0.8589 (m-80) REVERT: d 154 MET cc_start: 0.8397 (mtp) cc_final: 0.8089 (mtm) REVERT: d 167 ARG cc_start: 0.8685 (OUTLIER) cc_final: 0.8355 (ttt180) REVERT: e 32 ARG cc_start: 0.8450 (mpp80) cc_final: 0.8183 (mpp80) REVERT: e 151 TYR cc_start: 0.8792 (m-80) cc_final: 0.8519 (m-80) REVERT: f 32 ARG cc_start: 0.8462 (mpp80) cc_final: 0.8053 (mpp80) REVERT: f 77 GLU cc_start: 0.7299 (mm-30) cc_final: 0.6398 (mm-30) REVERT: f 78 LEU cc_start: 0.8726 (OUTLIER) cc_final: 0.8343 (pt) REVERT: f 157 SER cc_start: 0.8619 (m) cc_final: 0.8058 (t) REVERT: f 158 GLU cc_start: 0.6328 (mm-30) cc_final: 0.6119 (mm-30) REVERT: g 77 GLU cc_start: 0.7289 (mm-30) cc_final: 0.7086 (mm-30) REVERT: g 78 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.8040 (pt) REVERT: g 158 GLU cc_start: 0.6223 (mm-30) cc_final: 0.5901 (mm-30) REVERT: h 63 ARG cc_start: 0.7957 (mtp85) cc_final: 0.7208 (mmm-85) REVERT: h 71 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8667 (pt) REVERT: h 77 GLU cc_start: 0.7355 (mm-30) cc_final: 0.7043 (mm-30) REVERT: i 77 GLU cc_start: 0.7556 (mm-30) cc_final: 0.6481 (mm-30) REVERT: i 129 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7741 (m-30) REVERT: i 157 SER cc_start: 0.8830 (m) cc_final: 0.7390 (t) REVERT: i 158 GLU cc_start: 0.6616 (mm-30) cc_final: 0.6387 (tm-30) REVERT: j 77 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7357 (mm-30) REVERT: j 129 ASP cc_start: 0.8231 (m-30) cc_final: 0.7892 (m-30) REVERT: j 145 SER cc_start: 0.8375 (t) cc_final: 0.8120 (p) REVERT: j 158 GLU cc_start: 0.6553 (mm-30) cc_final: 0.6333 (tm-30) REVERT: j 167 ARG cc_start: 0.8675 (OUTLIER) cc_final: 0.8226 (ttt180) REVERT: k 32 ARG cc_start: 0.8590 (mpp80) cc_final: 0.8068 (mpp80) REVERT: k 63 ARG cc_start: 0.7944 (mtp85) cc_final: 0.7198 (mmm-85) REVERT: k 167 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.7123 (ttt90) REVERT: l 63 ARG cc_start: 0.8026 (mtp85) cc_final: 0.7352 (mmm-85) REVERT: l 167 ARG cc_start: 0.8710 (OUTLIER) cc_final: 0.6988 (ttt180) REVERT: m 73 MET cc_start: 0.8199 (ptm) cc_final: 0.7884 (ptm) REVERT: m 129 ASP cc_start: 0.8161 (m-30) cc_final: 0.7710 (m-30) REVERT: m 157 SER cc_start: 0.8624 (m) cc_final: 0.7406 (t) REVERT: m 158 GLU cc_start: 0.6578 (mm-30) cc_final: 0.6219 (mm-30) REVERT: m 167 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.8252 (ttt180) REVERT: n 32 ARG cc_start: 0.8448 (mpp80) cc_final: 0.8180 (mpp80) REVERT: o 77 GLU cc_start: 0.7415 (mm-30) cc_final: 0.7032 (mm-30) REVERT: o 115 ILE cc_start: 0.7537 (OUTLIER) cc_final: 0.6906 (tp) REVERT: o 148 GLN cc_start: 0.8059 (mt0) cc_final: 0.7823 (mt0) REVERT: o 154 MET cc_start: 0.8470 (ptp) cc_final: 0.8133 (mtm) REVERT: p 77 GLU cc_start: 0.7376 (mm-30) cc_final: 0.7080 (mm-30) REVERT: q 77 GLU cc_start: 0.7565 (mm-30) cc_final: 0.7273 (mm-30) REVERT: q 129 ASP cc_start: 0.8054 (m-30) cc_final: 0.7815 (m-30) REVERT: q 154 MET cc_start: 0.8354 (ptp) cc_final: 0.8031 (mtm) REVERT: s 32 ARG cc_start: 0.8680 (mpp80) cc_final: 0.7996 (mpp80) REVERT: s 78 LEU cc_start: 0.8665 (OUTLIER) cc_final: 0.8333 (pt) REVERT: s 167 ARG cc_start: 0.8671 (OUTLIER) cc_final: 0.8268 (ttt180) REVERT: t 77 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7134 (mm-30) REVERT: u 63 ARG cc_start: 0.7948 (mtp85) cc_final: 0.7191 (mmm-85) REVERT: v 73 MET cc_start: 0.8200 (ptm) cc_final: 0.7885 (ptm) REVERT: v 129 ASP cc_start: 0.8162 (m-30) cc_final: 0.7711 (m-30) REVERT: v 157 SER cc_start: 0.8623 (m) cc_final: 0.7407 (t) REVERT: v 158 GLU cc_start: 0.6577 (mm-30) cc_final: 0.6221 (mm-30) REVERT: v 167 ARG cc_start: 0.8692 (OUTLIER) cc_final: 0.8248 (ttt180) REVERT: w 77 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6625 (mm-30) REVERT: w 148 GLN cc_start: 0.8054 (mt0) cc_final: 0.7817 (mt0) REVERT: w 154 MET cc_start: 0.8559 (ptp) cc_final: 0.8229 (mtm) REVERT: x 74 ARG cc_start: 0.7886 (mmp-170) cc_final: 0.7482 (mmp-170) REVERT: x 129 ASP cc_start: 0.7580 (m-30) cc_final: 0.7350 (m-30) REVERT: x 151 TYR cc_start: 0.8803 (m-80) cc_final: 0.8600 (m-80) REVERT: x 157 SER cc_start: 0.8660 (m) cc_final: 0.8003 (t) REVERT: x 167 ARG cc_start: 0.8642 (OUTLIER) cc_final: 0.7910 (ttt180) outliers start: 454 outliers final: 280 residues processed: 2324 average time/residue: 0.6822 time to fit residues: 2634.2588 Evaluate side-chains 2258 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1939 time to evaluate : 6.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 36 HIS Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 129 ASP Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 129 ASP Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 70 THR Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain H residue 33 VAL Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 129 ASP Chi-restraints excluded: chain K residue 138 ILE Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 123 ASN Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 111 MET Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain N residue 157 SER Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 165 GLU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 36 HIS Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 78 LEU Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain P residue 167 ARG Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 129 ASP Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 129 ASP Chi-restraints excluded: chain U residue 138 ILE Chi-restraints excluded: chain U residue 152 VAL Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 111 MET Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 157 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain W residue 167 ARG Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 51 ILE Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Y residue 172 VAL Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 102 LEU Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 46 VAL Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 102 LEU Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 2 residue 46 VAL Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 129 ASP Chi-restraints excluded: chain 3 residue 138 ILE Chi-restraints excluded: chain 3 residue 152 VAL Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 36 HIS Chi-restraints excluded: chain 4 residue 70 THR Chi-restraints excluded: chain 4 residue 129 ASP Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 51 ILE Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 5 residue 172 VAL Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 51 ILE Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 129 ASP Chi-restraints excluded: chain 7 residue 138 ILE Chi-restraints excluded: chain 7 residue 152 VAL Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 115 ILE Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 8 residue 157 SER Chi-restraints excluded: chain 9 residue 28 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 129 ASP Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 152 VAL Chi-restraints excluded: chain 9 residue 157 SER Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 36 HIS Chi-restraints excluded: chain b residue 70 THR Chi-restraints excluded: chain b residue 129 ASP Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 115 ILE Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain c residue 157 SER Chi-restraints excluded: chain d residue 46 VAL Chi-restraints excluded: chain d residue 57 VAL Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 102 LEU Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 46 VAL Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 102 LEU Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 46 VAL Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 102 LEU Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain i residue 51 ILE Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain i residue 129 ASP Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain j residue 33 VAL Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 36 HIS Chi-restraints excluded: chain k residue 70 THR Chi-restraints excluded: chain k residue 129 ASP Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain l residue 167 ARG Chi-restraints excluded: chain m residue 33 VAL Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 102 LEU Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 115 ILE Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 51 ILE Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 165 GLU Chi-restraints excluded: chain p residue 172 VAL Chi-restraints excluded: chain q residue 78 LEU Chi-restraints excluded: chain q residue 111 MET Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 157 SER Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 51 ILE Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain s residue 46 VAL Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain t residue 46 VAL Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain u residue 28 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 70 THR Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 78 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 51 ILE Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 131 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 165 GLU Chi-restraints excluded: chain x residue 167 ARG Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 495 optimal weight: 4.9990 chunk 797 optimal weight: 4.9990 chunk 486 optimal weight: 10.0000 chunk 378 optimal weight: 10.0000 chunk 554 optimal weight: 0.9990 chunk 836 optimal weight: 7.9990 chunk 770 optimal weight: 0.0030 chunk 666 optimal weight: 0.6980 chunk 69 optimal weight: 0.8980 chunk 514 optimal weight: 6.9990 chunk 408 optimal weight: 2.9990 overall best weight: 1.1194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 GLN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 36 HIS E 148 GLN ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN ** G 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 109 GLN ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 GLN ** I 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 36 HIS ** J 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 109 GLN N 148 GLN ** O 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** Q 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 148 GLN T 36 HIS ** U 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 148 GLN W 148 GLN ** X 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 148 GLN ** X 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 36 HIS ** Y 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 37 GLN 0 36 HIS 1 37 GLN ** 3 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 GLN ** 4 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 6 148 GLN ** 7 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 36 HIS ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 GLN ** b 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 GLN e 37 GLN ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** h 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 36 HIS ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN ** k 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN n 37 GLN ** p 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** q 148 GLN s 37 GLN s 123 ASN s 148 GLN ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 GLN ** u 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 109 GLN ** x 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7901 moved from start: 0.4179 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 68220 Z= 0.221 Angle : 0.628 10.777 92160 Z= 0.321 Chirality : 0.051 0.315 11100 Planarity : 0.005 0.043 11400 Dihedral : 6.260 49.136 9477 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 18.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.02 % Favored : 90.98 % Rotamer: Outliers : 4.96 % Allowed : 28.65 % Favored : 66.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.37 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -0.69 (0.10), residues: 3300 loop : -2.27 (0.08), residues: 5340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 9 93 HIS 0.005 0.001 HIS 0 36 PHE 0.014 0.002 PHE d 134 TYR 0.020 0.002 TYR j 151 ARG 0.008 0.001 ARG G 59 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17280 Ramachandran restraints generated. 8640 Oldfield, 0 Emsley, 8640 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2302 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 378 poor density : 1924 time to evaluate : 6.270 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 32 ARG cc_start: 0.8528 (mpp80) cc_final: 0.8108 (mpp80) REVERT: A 77 GLU cc_start: 0.7301 (mm-30) cc_final: 0.7082 (mm-30) REVERT: A 78 LEU cc_start: 0.8566 (OUTLIER) cc_final: 0.7885 (pt) REVERT: A 158 GLU cc_start: 0.6487 (mm-30) cc_final: 0.6139 (mm-30) REVERT: B 71 LEU cc_start: 0.9204 (OUTLIER) cc_final: 0.8889 (pp) REVERT: B 77 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7400 (mm-30) REVERT: C 77 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7245 (mm-30) REVERT: C 129 ASP cc_start: 0.8167 (OUTLIER) cc_final: 0.7881 (m-30) REVERT: C 158 GLU cc_start: 0.6474 (mm-30) cc_final: 0.6221 (mm-30) REVERT: C 167 ARG cc_start: 0.8721 (OUTLIER) cc_final: 0.8270 (ttt180) REVERT: D 77 GLU cc_start: 0.7629 (mm-30) cc_final: 0.7321 (mm-30) REVERT: D 103 MET cc_start: 0.9058 (mmt) cc_final: 0.8609 (mmt) REVERT: D 158 GLU cc_start: 0.6591 (OUTLIER) cc_final: 0.6018 (mm-30) REVERT: E 77 GLU cc_start: 0.7408 (mm-30) cc_final: 0.6718 (mm-30) REVERT: E 139 ARG cc_start: 0.6939 (mpt180) cc_final: 0.6108 (mmt180) REVERT: F 77 GLU cc_start: 0.7259 (mm-30) cc_final: 0.6651 (mm-30) REVERT: H 77 GLU cc_start: 0.7401 (mm-30) cc_final: 0.6886 (mm-30) REVERT: H 139 ARG cc_start: 0.6628 (mtt-85) cc_final: 0.6046 (mmt180) REVERT: H 148 GLN cc_start: 0.8093 (mt0) cc_final: 0.7868 (mt0) REVERT: J 157 SER cc_start: 0.8559 (m) cc_final: 0.7600 (t) REVERT: J 158 GLU cc_start: 0.6407 (mm-30) cc_final: 0.6147 (mm-30) REVERT: J 167 ARG cc_start: 0.8740 (OUTLIER) cc_final: 0.8246 (ttt180) REVERT: K 77 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7273 (mm-30) REVERT: L 77 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7229 (mm-30) REVERT: L 139 ARG cc_start: 0.6629 (mtt-85) cc_final: 0.6049 (mmt180) REVERT: L 145 SER cc_start: 0.8741 (t) cc_final: 0.8407 (p) REVERT: L 148 GLN cc_start: 0.8090 (mt0) cc_final: 0.7827 (mt0) REVERT: M 77 GLU cc_start: 0.7258 (mm-30) cc_final: 0.6653 (mm-30) REVERT: N 77 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7099 (mm-30) REVERT: N 139 ARG cc_start: 0.6658 (mtt-85) cc_final: 0.5956 (mmt180) REVERT: N 154 MET cc_start: 0.8399 (ptp) cc_final: 0.7911 (mtm) REVERT: O 77 GLU cc_start: 0.7463 (mm-30) cc_final: 0.7138 (mm-30) REVERT: P 77 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7624 (mm-30) REVERT: Q 77 GLU cc_start: 0.7464 (mm-30) cc_final: 0.7138 (mm-30) REVERT: R 77 GLU cc_start: 0.7364 (mm-30) cc_final: 0.6693 (mm-30) REVERT: R 139 ARG cc_start: 0.6940 (mpt180) cc_final: 0.6108 (mmt180) REVERT: S 77 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7234 (mm-30) REVERT: S 129 ASP cc_start: 0.8168 (OUTLIER) cc_final: 0.7881 (m-30) REVERT: S 158 GLU cc_start: 0.6473 (mm-30) cc_final: 0.6221 (mm-30) REVERT: S 167 ARG cc_start: 0.8720 (OUTLIER) cc_final: 0.8270 (ttt180) REVERT: T 77 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7326 (mm-30) REVERT: T 103 MET cc_start: 0.9039 (mmt) cc_final: 0.8583 (mmt) REVERT: T 158 GLU cc_start: 0.6595 (OUTLIER) cc_final: 0.6023 (mm-30) REVERT: U 77 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7310 (mm-30) REVERT: V 77 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7105 (mm-30) REVERT: V 139 ARG cc_start: 0.6658 (mtt-85) cc_final: 0.5956 (mmt180) REVERT: V 154 MET cc_start: 0.8397 (ptp) cc_final: 0.7910 (mtm) REVERT: X 158 GLU cc_start: 0.6092 (tt0) cc_final: 0.5491 (tp30) REVERT: Y 157 SER cc_start: 0.8569 (m) cc_final: 0.7612 (t) REVERT: Y 158 GLU cc_start: 0.6409 (mm-30) cc_final: 0.6145 (mm-30) REVERT: Y 167 ARG cc_start: 0.8705 (OUTLIER) cc_final: 0.8187 (ttt180) REVERT: Z 154 MET cc_start: 0.8556 (mtp) cc_final: 0.8245 (mtm) REVERT: Z 167 ARG cc_start: 0.8732 (OUTLIER) cc_final: 0.8403 (ttt180) REVERT: 0 77 GLU cc_start: 0.7674 (mm-30) cc_final: 0.6942 (mm-30) REVERT: 1 32 ARG cc_start: 0.8520 (mpp80) cc_final: 0.8226 (mpp80) REVERT: 1 151 TYR cc_start: 0.8813 (m-80) cc_final: 0.8487 (m-80) REVERT: 2 77 GLU cc_start: 0.7669 (mm-30) cc_final: 0.6932 (mm-30) REVERT: 3 77 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7320 (mm-30) REVERT: 3 167 ARG cc_start: 0.8693 (OUTLIER) cc_final: 0.7956 (ttt180) REVERT: 4 167 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7384 (ttt90) REVERT: 5 129 ASP cc_start: 0.7927 (m-30) cc_final: 0.7391 (m-30) REVERT: 5 157 SER cc_start: 0.8587 (m) cc_final: 0.7620 (t) REVERT: 5 158 GLU cc_start: 0.6408 (mm-30) cc_final: 0.6157 (mm-30) REVERT: 5 167 ARG cc_start: 0.8740 (OUTLIER) cc_final: 0.8245 (ttt180) REVERT: 6 77 GLU cc_start: 0.7363 (mm-30) cc_final: 0.6686 (mm-30) REVERT: 6 139 ARG cc_start: 0.6944 (mpt180) cc_final: 0.6111 (mmt180) REVERT: 7 77 GLU cc_start: 0.7674 (mm-30) cc_final: 0.7318 (mm-30) REVERT: 7 151 TYR cc_start: 0.8845 (m-80) cc_final: 0.8544 (m-80) REVERT: 7 167 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.7959 (ttt180) REVERT: 8 139 ARG cc_start: 0.6594 (mtt-85) cc_final: 0.5955 (mmt180) REVERT: 8 148 GLN cc_start: 0.8115 (mt0) cc_final: 0.7881 (mt0) REVERT: 8 154 MET cc_start: 0.8568 (ptp) cc_final: 0.8113 (mtm) REVERT: 9 77 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7287 (mm-30) REVERT: a 77 GLU cc_start: 0.7459 (mm-30) cc_final: 0.6124 (mm-30) REVERT: a 129 ASP cc_start: 0.8177 (OUTLIER) cc_final: 0.7867 (m-30) REVERT: a 157 SER cc_start: 0.8753 (m) cc_final: 0.7561 (t) REVERT: a 167 ARG cc_start: 0.8724 (OUTLIER) cc_final: 0.8271 (ttt180) REVERT: b 167 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7384 (ttt90) REVERT: c 139 ARG cc_start: 0.6592 (mtt-85) cc_final: 0.5953 (mmt180) REVERT: c 148 GLN cc_start: 0.8113 (mt0) cc_final: 0.7881 (mt0) REVERT: c 154 MET cc_start: 0.8567 (ptp) cc_final: 0.8112 (mtm) REVERT: d 154 MET cc_start: 0.8565 (mtp) cc_final: 0.8245 (mtm) REVERT: d 167 ARG cc_start: 0.8731 (OUTLIER) cc_final: 0.8410 (ttt180) REVERT: e 32 ARG cc_start: 0.8519 (mpp80) cc_final: 0.8229 (mpp80) REVERT: e 151 TYR cc_start: 0.8804 (m-80) cc_final: 0.8535 (m-80) REVERT: f 32 ARG cc_start: 0.8522 (mpp80) cc_final: 0.8107 (mpp80) REVERT: f 77 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6366 (mm-30) REVERT: f 78 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8243 (pt) REVERT: f 157 SER cc_start: 0.8738 (m) cc_final: 0.8180 (t) REVERT: f 158 GLU cc_start: 0.6509 (mm-30) cc_final: 0.6256 (mm-30) REVERT: g 78 LEU cc_start: 0.8605 (OUTLIER) cc_final: 0.7990 (pt) REVERT: g 158 GLU cc_start: 0.6386 (OUTLIER) cc_final: 0.6050 (mm-30) REVERT: h 71 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8730 (pt) REVERT: h 77 GLU cc_start: 0.7366 (mm-30) cc_final: 0.6958 (mm-30) REVERT: i 77 GLU cc_start: 0.7600 (mm-30) cc_final: 0.7383 (mm-30) REVERT: i 129 ASP cc_start: 0.8091 (OUTLIER) cc_final: 0.7827 (m-30) REVERT: i 158 GLU cc_start: 0.6736 (OUTLIER) cc_final: 0.6431 (tm-30) REVERT: j 77 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7314 (mm-30) REVERT: j 129 ASP cc_start: 0.8232 (OUTLIER) cc_final: 0.7885 (m-30) REVERT: j 158 GLU cc_start: 0.6703 (OUTLIER) cc_final: 0.6197 (mm-30) REVERT: j 167 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.8245 (ttt180) REVERT: k 167 ARG cc_start: 0.8790 (OUTLIER) cc_final: 0.7385 (ttt90) REVERT: m 103 MET cc_start: 0.9017 (mmt) cc_final: 0.8597 (mmt) REVERT: m 123 ASN cc_start: 0.8574 (m-40) cc_final: 0.8328 (m-40) REVERT: m 129 ASP cc_start: 0.8129 (m-30) cc_final: 0.7724 (m-30) REVERT: m 157 SER cc_start: 0.8609 (m) cc_final: 0.7411 (t) REVERT: m 158 GLU cc_start: 0.6645 (mm-30) cc_final: 0.6204 (mm-30) REVERT: m 167 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.8297 (ttt180) REVERT: n 32 ARG cc_start: 0.8519 (mpp80) cc_final: 0.8231 (mpp80) REVERT: n 154 MET cc_start: 0.8474 (OUTLIER) cc_final: 0.8249 (mtm) REVERT: o 139 ARG cc_start: 0.6586 (mtt-85) cc_final: 0.5953 (mmt180) REVERT: o 148 GLN cc_start: 0.8115 (mt0) cc_final: 0.7840 (mt0) REVERT: o 154 MET cc_start: 0.8562 (ptp) cc_final: 0.8119 (mtm) REVERT: p 77 GLU cc_start: 0.7463 (mm-30) cc_final: 0.7135 (mm-30) REVERT: q 77 GLU cc_start: 0.7670 (mm-30) cc_final: 0.7141 (mm-30) REVERT: q 139 ARG cc_start: 0.6657 (mtt-85) cc_final: 0.5953 (mmt180) REVERT: q 154 MET cc_start: 0.8398 (ptp) cc_final: 0.7908 (mtm) REVERT: s 32 ARG cc_start: 0.8775 (mpp80) cc_final: 0.8105 (mpp80) REVERT: s 78 LEU cc_start: 0.8790 (OUTLIER) cc_final: 0.8420 (pt) REVERT: s 154 MET cc_start: 0.8618 (mtp) cc_final: 0.8297 (mtm) REVERT: s 158 GLU cc_start: 0.6027 (mt-10) cc_final: 0.5779 (tt0) REVERT: s 167 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8376 (ttt180) REVERT: t 77 GLU cc_start: 0.7671 (mm-30) cc_final: 0.6933 (mm-30) REVERT: u 77 GLU cc_start: 0.7488 (mm-30) cc_final: 0.7198 (mm-30) REVERT: v 103 MET cc_start: 0.9020 (mmt) cc_final: 0.8600 (mmt) REVERT: v 123 ASN cc_start: 0.8575 (m-40) cc_final: 0.8329 (m-40) REVERT: v 129 ASP cc_start: 0.8130 (m-30) cc_final: 0.7726 (m-30) REVERT: v 157 SER cc_start: 0.8608 (m) cc_final: 0.7411 (t) REVERT: v 158 GLU cc_start: 0.6646 (mm-30) cc_final: 0.6203 (mm-30) REVERT: v 167 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.8245 (ttt180) REVERT: w 77 GLU cc_start: 0.7239 (mm-30) cc_final: 0.6860 (mm-30) REVERT: w 139 ARG cc_start: 0.6630 (mtt-85) cc_final: 0.6040 (mmt180) REVERT: w 148 GLN cc_start: 0.8097 (mt0) cc_final: 0.7870 (mt0) REVERT: x 74 ARG cc_start: 0.7876 (mmp-170) cc_final: 0.7537 (mmm160) REVERT: x 77 GLU cc_start: 0.7459 (mm-30) cc_final: 0.6772 (mm-30) REVERT: x 129 ASP cc_start: 0.7674 (m-30) cc_final: 0.7059 (m-30) REVERT: x 167 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.7977 (ttt180) outliers start: 378 outliers final: 295 residues processed: 2164 average time/residue: 0.6581 time to fit residues: 2382.2895 Evaluate side-chains 2208 residues out of total 7620 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1878 time to evaluate : 8.185 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 46 VAL Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 90 ILE Chi-restraints excluded: chain A residue 102 LEU Chi-restraints excluded: chain A residue 125 VAL Chi-restraints excluded: chain A residue 138 ILE Chi-restraints excluded: chain B residue 33 VAL Chi-restraints excluded: chain B residue 36 HIS Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 138 ILE Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 162 THR Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 129 ASP Chi-restraints excluded: chain C residue 167 ARG Chi-restraints excluded: chain D residue 36 HIS Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 138 ILE Chi-restraints excluded: chain D residue 158 GLU Chi-restraints excluded: chain E residue 90 ILE Chi-restraints excluded: chain E residue 152 VAL Chi-restraints excluded: chain F residue 28 VAL Chi-restraints excluded: chain F residue 33 VAL Chi-restraints excluded: chain F residue 46 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 90 ILE Chi-restraints excluded: chain F residue 157 SER Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain F residue 172 VAL Chi-restraints excluded: chain G residue 28 VAL Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 138 ILE Chi-restraints excluded: chain G residue 152 VAL Chi-restraints excluded: chain G residue 162 THR Chi-restraints excluded: chain H residue 90 ILE Chi-restraints excluded: chain H residue 152 VAL Chi-restraints excluded: chain I residue 28 VAL Chi-restraints excluded: chain I residue 33 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 VAL Chi-restraints excluded: chain I residue 162 THR Chi-restraints excluded: chain J residue 33 VAL Chi-restraints excluded: chain J residue 36 HIS Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 111 MET Chi-restraints excluded: chain J residue 167 ARG Chi-restraints excluded: chain J residue 172 VAL Chi-restraints excluded: chain K residue 28 VAL Chi-restraints excluded: chain K residue 33 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 90 ILE Chi-restraints excluded: chain K residue 152 VAL Chi-restraints excluded: chain K residue 157 SER Chi-restraints excluded: chain K residue 165 GLU Chi-restraints excluded: chain K residue 172 VAL Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 90 ILE Chi-restraints excluded: chain L residue 152 VAL Chi-restraints excluded: chain L residue 157 SER Chi-restraints excluded: chain M residue 28 VAL Chi-restraints excluded: chain M residue 33 VAL Chi-restraints excluded: chain M residue 46 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 90 ILE Chi-restraints excluded: chain M residue 157 SER Chi-restraints excluded: chain M residue 165 GLU Chi-restraints excluded: chain M residue 172 VAL Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 152 VAL Chi-restraints excluded: chain N residue 157 SER Chi-restraints excluded: chain O residue 28 VAL Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 138 ILE Chi-restraints excluded: chain O residue 152 VAL Chi-restraints excluded: chain O residue 165 GLU Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain P residue 33 VAL Chi-restraints excluded: chain P residue 36 HIS Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 152 VAL Chi-restraints excluded: chain P residue 162 THR Chi-restraints excluded: chain Q residue 28 VAL Chi-restraints excluded: chain Q residue 33 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 90 ILE Chi-restraints excluded: chain Q residue 138 ILE Chi-restraints excluded: chain Q residue 152 VAL Chi-restraints excluded: chain Q residue 165 GLU Chi-restraints excluded: chain Q residue 172 VAL Chi-restraints excluded: chain R residue 90 ILE Chi-restraints excluded: chain R residue 152 VAL Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 129 ASP Chi-restraints excluded: chain S residue 167 ARG Chi-restraints excluded: chain T residue 36 HIS Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 158 GLU Chi-restraints excluded: chain U residue 28 VAL Chi-restraints excluded: chain U residue 33 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 90 ILE Chi-restraints excluded: chain U residue 152 VAL Chi-restraints excluded: chain U residue 157 SER Chi-restraints excluded: chain U residue 165 GLU Chi-restraints excluded: chain U residue 172 VAL Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 152 VAL Chi-restraints excluded: chain V residue 157 SER Chi-restraints excluded: chain W residue 33 VAL Chi-restraints excluded: chain W residue 70 THR Chi-restraints excluded: chain W residue 152 VAL Chi-restraints excluded: chain W residue 162 THR Chi-restraints excluded: chain X residue 33 VAL Chi-restraints excluded: chain X residue 123 ASN Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain X residue 152 VAL Chi-restraints excluded: chain Y residue 33 VAL Chi-restraints excluded: chain Y residue 36 HIS Chi-restraints excluded: chain Y residue 71 LEU Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 167 ARG Chi-restraints excluded: chain Y residue 172 VAL Chi-restraints excluded: chain Z residue 37 GLN Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 57 VAL Chi-restraints excluded: chain Z residue 90 ILE Chi-restraints excluded: chain Z residue 102 LEU Chi-restraints excluded: chain Z residue 125 VAL Chi-restraints excluded: chain Z residue 138 ILE Chi-restraints excluded: chain Z residue 167 ARG Chi-restraints excluded: chain 0 residue 46 VAL Chi-restraints excluded: chain 0 residue 90 ILE Chi-restraints excluded: chain 0 residue 102 LEU Chi-restraints excluded: chain 0 residue 125 VAL Chi-restraints excluded: chain 0 residue 138 ILE Chi-restraints excluded: chain 0 residue 172 VAL Chi-restraints excluded: chain 1 residue 46 VAL Chi-restraints excluded: chain 1 residue 90 ILE Chi-restraints excluded: chain 1 residue 102 LEU Chi-restraints excluded: chain 1 residue 138 ILE Chi-restraints excluded: chain 2 residue 46 VAL Chi-restraints excluded: chain 2 residue 90 ILE Chi-restraints excluded: chain 2 residue 102 LEU Chi-restraints excluded: chain 2 residue 125 VAL Chi-restraints excluded: chain 2 residue 138 ILE Chi-restraints excluded: chain 2 residue 172 VAL Chi-restraints excluded: chain 3 residue 28 VAL Chi-restraints excluded: chain 3 residue 33 VAL Chi-restraints excluded: chain 3 residue 51 ILE Chi-restraints excluded: chain 3 residue 78 LEU Chi-restraints excluded: chain 3 residue 90 ILE Chi-restraints excluded: chain 3 residue 131 THR Chi-restraints excluded: chain 3 residue 152 VAL Chi-restraints excluded: chain 3 residue 165 GLU Chi-restraints excluded: chain 3 residue 167 ARG Chi-restraints excluded: chain 3 residue 172 VAL Chi-restraints excluded: chain 4 residue 33 VAL Chi-restraints excluded: chain 4 residue 129 ASP Chi-restraints excluded: chain 4 residue 138 ILE Chi-restraints excluded: chain 4 residue 152 VAL Chi-restraints excluded: chain 4 residue 167 ARG Chi-restraints excluded: chain 5 residue 71 LEU Chi-restraints excluded: chain 5 residue 78 LEU Chi-restraints excluded: chain 5 residue 167 ARG Chi-restraints excluded: chain 5 residue 172 VAL Chi-restraints excluded: chain 6 residue 90 ILE Chi-restraints excluded: chain 6 residue 152 VAL Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 33 VAL Chi-restraints excluded: chain 7 residue 51 ILE Chi-restraints excluded: chain 7 residue 78 LEU Chi-restraints excluded: chain 7 residue 90 ILE Chi-restraints excluded: chain 7 residue 131 THR Chi-restraints excluded: chain 7 residue 138 ILE Chi-restraints excluded: chain 7 residue 152 VAL Chi-restraints excluded: chain 7 residue 165 GLU Chi-restraints excluded: chain 7 residue 167 ARG Chi-restraints excluded: chain 7 residue 172 VAL Chi-restraints excluded: chain 8 residue 78 LEU Chi-restraints excluded: chain 8 residue 90 ILE Chi-restraints excluded: chain 8 residue 152 VAL Chi-restraints excluded: chain 8 residue 157 SER Chi-restraints excluded: chain 9 residue 28 VAL Chi-restraints excluded: chain 9 residue 33 VAL Chi-restraints excluded: chain 9 residue 51 ILE Chi-restraints excluded: chain 9 residue 90 ILE Chi-restraints excluded: chain 9 residue 123 ASN Chi-restraints excluded: chain 9 residue 138 ILE Chi-restraints excluded: chain 9 residue 152 VAL Chi-restraints excluded: chain 9 residue 157 SER Chi-restraints excluded: chain 9 residue 165 GLU Chi-restraints excluded: chain 9 residue 172 VAL Chi-restraints excluded: chain a residue 36 HIS Chi-restraints excluded: chain a residue 78 LEU Chi-restraints excluded: chain a residue 129 ASP Chi-restraints excluded: chain a residue 167 ARG Chi-restraints excluded: chain b residue 33 VAL Chi-restraints excluded: chain b residue 129 ASP Chi-restraints excluded: chain b residue 138 ILE Chi-restraints excluded: chain b residue 152 VAL Chi-restraints excluded: chain b residue 167 ARG Chi-restraints excluded: chain c residue 78 LEU Chi-restraints excluded: chain c residue 90 ILE Chi-restraints excluded: chain c residue 152 VAL Chi-restraints excluded: chain c residue 157 SER Chi-restraints excluded: chain d residue 37 GLN Chi-restraints excluded: chain d residue 46 VAL Chi-restraints excluded: chain d residue 57 VAL Chi-restraints excluded: chain d residue 90 ILE Chi-restraints excluded: chain d residue 102 LEU Chi-restraints excluded: chain d residue 125 VAL Chi-restraints excluded: chain d residue 138 ILE Chi-restraints excluded: chain d residue 167 ARG Chi-restraints excluded: chain e residue 46 VAL Chi-restraints excluded: chain e residue 90 ILE Chi-restraints excluded: chain e residue 102 LEU Chi-restraints excluded: chain e residue 138 ILE Chi-restraints excluded: chain f residue 36 HIS Chi-restraints excluded: chain f residue 46 VAL Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain f residue 90 ILE Chi-restraints excluded: chain f residue 102 LEU Chi-restraints excluded: chain f residue 138 ILE Chi-restraints excluded: chain g residue 36 HIS Chi-restraints excluded: chain g residue 46 VAL Chi-restraints excluded: chain g residue 78 LEU Chi-restraints excluded: chain g residue 90 ILE Chi-restraints excluded: chain g residue 102 LEU Chi-restraints excluded: chain g residue 138 ILE Chi-restraints excluded: chain g residue 157 SER Chi-restraints excluded: chain g residue 158 GLU Chi-restraints excluded: chain h residue 33 VAL Chi-restraints excluded: chain h residue 70 THR Chi-restraints excluded: chain h residue 71 LEU Chi-restraints excluded: chain h residue 138 ILE Chi-restraints excluded: chain h residue 152 VAL Chi-restraints excluded: chain h residue 162 THR Chi-restraints excluded: chain i residue 36 HIS Chi-restraints excluded: chain i residue 78 LEU Chi-restraints excluded: chain i residue 115 ILE Chi-restraints excluded: chain i residue 129 ASP Chi-restraints excluded: chain i residue 138 ILE Chi-restraints excluded: chain i residue 158 GLU Chi-restraints excluded: chain j residue 33 VAL Chi-restraints excluded: chain j residue 78 LEU Chi-restraints excluded: chain j residue 129 ASP Chi-restraints excluded: chain j residue 158 GLU Chi-restraints excluded: chain j residue 167 ARG Chi-restraints excluded: chain k residue 33 VAL Chi-restraints excluded: chain k residue 129 ASP Chi-restraints excluded: chain k residue 138 ILE Chi-restraints excluded: chain k residue 152 VAL Chi-restraints excluded: chain k residue 167 ARG Chi-restraints excluded: chain l residue 33 VAL Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 152 VAL Chi-restraints excluded: chain l residue 162 THR Chi-restraints excluded: chain m residue 33 VAL Chi-restraints excluded: chain m residue 71 LEU Chi-restraints excluded: chain m residue 167 ARG Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 90 ILE Chi-restraints excluded: chain n residue 102 LEU Chi-restraints excluded: chain n residue 138 ILE Chi-restraints excluded: chain n residue 154 MET Chi-restraints excluded: chain o residue 78 LEU Chi-restraints excluded: chain o residue 90 ILE Chi-restraints excluded: chain o residue 152 VAL Chi-restraints excluded: chain o residue 157 SER Chi-restraints excluded: chain p residue 28 VAL Chi-restraints excluded: chain p residue 33 VAL Chi-restraints excluded: chain p residue 51 ILE Chi-restraints excluded: chain p residue 90 ILE Chi-restraints excluded: chain p residue 138 ILE Chi-restraints excluded: chain p residue 152 VAL Chi-restraints excluded: chain p residue 165 GLU Chi-restraints excluded: chain p residue 172 VAL Chi-restraints excluded: chain q residue 78 LEU Chi-restraints excluded: chain q residue 125 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 157 SER Chi-restraints excluded: chain r residue 28 VAL Chi-restraints excluded: chain r residue 33 VAL Chi-restraints excluded: chain r residue 46 VAL Chi-restraints excluded: chain r residue 51 ILE Chi-restraints excluded: chain r residue 78 LEU Chi-restraints excluded: chain r residue 90 ILE Chi-restraints excluded: chain r residue 165 GLU Chi-restraints excluded: chain r residue 172 VAL Chi-restraints excluded: chain s residue 37 GLN Chi-restraints excluded: chain s residue 46 VAL Chi-restraints excluded: chain s residue 78 LEU Chi-restraints excluded: chain s residue 90 ILE Chi-restraints excluded: chain s residue 125 VAL Chi-restraints excluded: chain s residue 138 ILE Chi-restraints excluded: chain s residue 167 ARG Chi-restraints excluded: chain t residue 46 VAL Chi-restraints excluded: chain t residue 90 ILE Chi-restraints excluded: chain t residue 102 LEU Chi-restraints excluded: chain t residue 125 VAL Chi-restraints excluded: chain t residue 138 ILE Chi-restraints excluded: chain t residue 172 VAL Chi-restraints excluded: chain u residue 28 VAL Chi-restraints excluded: chain u residue 33 VAL Chi-restraints excluded: chain u residue 138 ILE Chi-restraints excluded: chain u residue 152 VAL Chi-restraints excluded: chain u residue 162 THR Chi-restraints excluded: chain v residue 33 VAL Chi-restraints excluded: chain v residue 71 LEU Chi-restraints excluded: chain v residue 167 ARG Chi-restraints excluded: chain w residue 78 LEU Chi-restraints excluded: chain w residue 90 ILE Chi-restraints excluded: chain w residue 152 VAL Chi-restraints excluded: chain x residue 28 VAL Chi-restraints excluded: chain x residue 33 VAL Chi-restraints excluded: chain x residue 51 ILE Chi-restraints excluded: chain x residue 90 ILE Chi-restraints excluded: chain x residue 131 THR Chi-restraints excluded: chain x residue 138 ILE Chi-restraints excluded: chain x residue 152 VAL Chi-restraints excluded: chain x residue 165 GLU Chi-restraints excluded: chain x residue 167 ARG Chi-restraints excluded: chain x residue 172 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 529 optimal weight: 0.2980 chunk 709 optimal weight: 5.9990 chunk 204 optimal weight: 0.0870 chunk 614 optimal weight: 7.9990 chunk 98 optimal weight: 0.7980 chunk 185 optimal weight: 4.9990 chunk 667 optimal weight: 10.0000 chunk 279 optimal weight: 1.9990 chunk 685 optimal weight: 4.9990 chunk 84 optimal weight: 3.9990 chunk 122 optimal weight: 9.9990 overall best weight: 1.4362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 HIS ** B 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 GLN ** B 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 36 HIS ** G 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 GLN ** G 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 GLN ** I 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 36 HIS ** J 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 148 GLN ** O 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 GLN ** P 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 148 GLN ** W 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 GLN ** W 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 148 GLN ** X 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 36 HIS ** Y 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 36 HIS ** 1 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 148 GLN ** 4 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 9 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 36 HIS ** a 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 148 GLN ** b 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 37 GLN e 36 HIS ** e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 148 GLN ** h 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 148 GLN ** k 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 148 GLN ** l 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** n 36 HIS n 37 GLN ** p 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 148 GLN s 37 GLN s 123 ASN s 148 GLN ** u 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 148 GLN ** u 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 166 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.112952 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.3466 r_free = 0.3466 target = 0.103147 restraints weight = 124932.315| |-----------------------------------------------------------------------------| r_work (start): 0.3459 rms_B_bonded: 2.40 r_work: 0.3347 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3215 rms_B_bonded: 4.86 restraints_weight: 0.2500 r_work (final): 0.3215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 0.4180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 68220 Z= 0.246 Angle : 0.627 9.937 92160 Z= 0.322 Chirality : 0.051 0.312 11100 Planarity : 0.005 0.044 11400 Dihedral : 6.320 50.225 9477 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 18.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.72 % Favored : 90.28 % Rotamer: Outliers : 5.34 % Allowed : 28.37 % Favored : 66.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.54 (0.09), residues: 8640 helix: None (None), residues: 0 sheet: -0.96 (0.09), residues: 3780 loop : -2.35 (0.08), residues: 4860 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP T 93 HIS 0.009 0.001 HIS t 36 PHE 0.014 0.002 PHE o 134 TYR 0.019 0.002 TYR j 151 ARG 0.007 0.001 ARG M 74 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 34529.74 seconds wall clock time: 598 minutes 34.78 seconds (35914.78 seconds total)