Starting phenix.real_space_refine on Wed Mar 20 09:57:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7clr_30398/03_2024/7clr_30398.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7clr_30398/03_2024/7clr_30398.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7clr_30398/03_2024/7clr_30398.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7clr_30398/03_2024/7clr_30398.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7clr_30398/03_2024/7clr_30398.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7clr_30398/03_2024/7clr_30398.pdb" } resolution = 3.5 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 ------------------------------------------------------------------------------- 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= 0.003 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 442 5.16 5 C 60996 2.51 5 N 17836 2.21 5 O 19604 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 2": "NH1" <-> "NH2" Residue "A ARG 4": "NH1" <-> "NH2" Residue "A ARG 189": "NH1" <-> "NH2" Residue "A ARG 205": "NH1" <-> "NH2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "B ARG 2": "NH1" <-> "NH2" Residue "B ARG 4": "NH1" <-> "NH2" Residue "B ARG 189": "NH1" <-> "NH2" Residue "B ARG 205": "NH1" <-> "NH2" Residue "B ARG 239": "NH1" <-> "NH2" Residue "C ARG 2": "NH1" <-> "NH2" Residue "C ARG 4": "NH1" <-> "NH2" Residue "C ARG 189": "NH1" <-> "NH2" Residue "C ARG 205": "NH1" <-> "NH2" Residue "C ARG 239": "NH1" <-> "NH2" Residue "D ARG 2": "NH1" <-> "NH2" Residue "D ARG 4": "NH1" <-> "NH2" Residue "D ARG 189": "NH1" <-> "NH2" Residue "D ARG 205": "NH1" <-> "NH2" Residue "D ARG 239": "NH1" <-> "NH2" Residue "E ARG 2": "NH1" <-> "NH2" Residue "E ARG 4": "NH1" <-> "NH2" Residue "E ARG 189": "NH1" <-> "NH2" Residue "E ARG 205": "NH1" <-> "NH2" Residue "E ARG 239": "NH1" <-> "NH2" Residue "F ARG 2": "NH1" <-> "NH2" Residue "F ARG 4": "NH1" <-> "NH2" Residue "F ARG 189": "NH1" <-> "NH2" Residue "F ARG 205": "NH1" <-> "NH2" Residue "F ARG 239": "NH1" <-> "NH2" Residue "G ARG 2": "NH1" <-> "NH2" Residue "G ARG 4": "NH1" <-> "NH2" Residue "G ARG 189": "NH1" <-> "NH2" Residue "G ARG 205": "NH1" <-> "NH2" Residue "G ARG 239": "NH1" <-> "NH2" Residue "H ARG 2": "NH1" <-> "NH2" Residue "H ARG 4": "NH1" <-> "NH2" Residue "H ARG 189": "NH1" <-> "NH2" Residue "H ARG 205": "NH1" <-> "NH2" Residue "H ARG 239": "NH1" <-> "NH2" Residue "I ARG 2": "NH1" <-> "NH2" Residue "I ARG 4": "NH1" <-> "NH2" Residue "I ARG 189": "NH1" <-> "NH2" Residue "I ARG 205": "NH1" <-> "NH2" Residue "I ARG 239": "NH1" <-> "NH2" Residue "J ARG 2": "NH1" <-> "NH2" Residue "J ARG 4": "NH1" <-> "NH2" Residue "J ARG 189": "NH1" <-> "NH2" Residue "J ARG 205": "NH1" <-> "NH2" Residue "J ARG 239": "NH1" <-> "NH2" Residue "K ARG 2": "NH1" <-> "NH2" Residue "K ARG 4": "NH1" <-> "NH2" Residue "K ARG 189": "NH1" <-> "NH2" Residue "K ARG 205": "NH1" <-> "NH2" Residue "K ARG 239": "NH1" <-> "NH2" Residue "L ARG 2": "NH1" <-> "NH2" Residue "L ARG 4": "NH1" <-> "NH2" Residue "L ARG 189": "NH1" <-> "NH2" Residue "L ARG 205": "NH1" <-> "NH2" Residue "L ARG 239": "NH1" <-> "NH2" Residue "M ARG 2": "NH1" <-> "NH2" Residue "M ARG 4": "NH1" <-> "NH2" Residue "M ARG 189": "NH1" <-> "NH2" Residue "M ARG 205": "NH1" <-> "NH2" Residue "M ARG 239": "NH1" <-> "NH2" Residue "N ARG 2": "NH1" <-> "NH2" Residue "N ARG 4": "NH1" <-> "NH2" Residue "N ARG 189": "NH1" <-> "NH2" Residue "N ARG 205": "NH1" <-> "NH2" Residue "N ARG 239": "NH1" <-> "NH2" Residue "O ARG 2": "NH1" <-> "NH2" Residue "O ARG 4": "NH1" <-> "NH2" Residue "O ARG 189": "NH1" <-> "NH2" Residue "O ARG 205": "NH1" <-> "NH2" Residue "O ARG 239": "NH1" <-> "NH2" Residue "P ARG 2": "NH1" <-> "NH2" Residue "P ARG 4": "NH1" <-> "NH2" Residue "P ARG 189": "NH1" <-> "NH2" Residue "P ARG 205": "NH1" <-> "NH2" Residue "P ARG 239": "NH1" <-> "NH2" Residue "Q ARG 2": "NH1" <-> "NH2" Residue "Q ARG 4": "NH1" <-> "NH2" Residue "Q ARG 189": "NH1" <-> "NH2" Residue "Q ARG 205": "NH1" <-> "NH2" Residue "Q ARG 239": "NH1" <-> "NH2" Residue "R ARG 2": "NH1" <-> "NH2" Residue "R ARG 4": "NH1" <-> "NH2" Residue "R ARG 189": "NH1" <-> "NH2" Residue "R ARG 205": "NH1" <-> "NH2" Residue "R ARG 239": "NH1" <-> "NH2" Residue "S ARG 2": "NH1" <-> "NH2" Residue "S ARG 4": "NH1" <-> "NH2" Residue "S ARG 189": "NH1" <-> "NH2" Residue "S ARG 205": "NH1" <-> "NH2" Residue "S ARG 239": "NH1" <-> "NH2" Residue "T ARG 2": "NH1" <-> "NH2" Residue "T ARG 4": "NH1" <-> "NH2" Residue "T ARG 189": "NH1" <-> "NH2" Residue "T ARG 205": "NH1" <-> "NH2" Residue "T ARG 239": "NH1" <-> "NH2" Residue "U ARG 2": "NH1" <-> "NH2" Residue "U ARG 4": "NH1" <-> "NH2" Residue "U ARG 189": "NH1" <-> "NH2" Residue "U ARG 205": "NH1" <-> "NH2" Residue "U ARG 239": "NH1" <-> "NH2" Residue "V ARG 2": "NH1" <-> "NH2" Residue "V ARG 4": "NH1" <-> "NH2" Residue "V ARG 189": "NH1" <-> "NH2" Residue "V ARG 205": "NH1" <-> "NH2" Residue "V ARG 239": "NH1" <-> "NH2" Residue "W ARG 2": "NH1" <-> "NH2" Residue "W ARG 4": "NH1" <-> "NH2" Residue "W ARG 189": "NH1" <-> "NH2" Residue "W ARG 205": "NH1" <-> "NH2" Residue "W ARG 239": "NH1" <-> "NH2" Residue "X ARG 2": "NH1" <-> "NH2" Residue "X ARG 4": "NH1" <-> "NH2" Residue "X ARG 189": "NH1" <-> "NH2" Residue "X ARG 205": "NH1" <-> "NH2" Residue "X ARG 239": "NH1" <-> "NH2" Residue "Y ARG 2": "NH1" <-> "NH2" Residue "Y ARG 4": "NH1" <-> "NH2" Residue "Y ARG 189": "NH1" <-> "NH2" Residue "Y ARG 205": "NH1" <-> "NH2" Residue "Y ARG 239": "NH1" <-> "NH2" Residue "Z ARG 2": "NH1" <-> "NH2" Residue "Z ARG 4": "NH1" <-> "NH2" Residue "Z ARG 189": "NH1" <-> "NH2" Residue "Z ARG 205": "NH1" <-> "NH2" Residue "Z ARG 239": "NH1" <-> "NH2" Residue "a ARG 48": "NH1" <-> "NH2" Residue "a ARG 49": "NH1" <-> "NH2" Residue "a ARG 77": "NH1" <-> "NH2" Residue "a GLU 104": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "a ARG 158": "NH1" <-> "NH2" Residue "a ARG 166": "NH1" <-> "NH2" Residue "b ARG 48": "NH1" <-> "NH2" Residue "b ARG 49": "NH1" <-> "NH2" Residue "b ARG 77": "NH1" <-> "NH2" Residue "b GLU 104": "OE1" <-> "OE2" Residue "b GLU 145": "OE1" <-> "OE2" Residue "b ARG 158": "NH1" <-> "NH2" Residue "b ARG 166": "NH1" <-> "NH2" Residue "c ARG 48": "NH1" <-> "NH2" Residue "c ARG 49": "NH1" <-> "NH2" Residue "c ARG 77": "NH1" <-> "NH2" Residue "c GLU 104": "OE1" <-> "OE2" Residue "c GLU 145": "OE1" <-> "OE2" Residue "c ARG 158": "NH1" <-> "NH2" Residue "c ARG 166": "NH1" <-> "NH2" Residue "d ARG 48": "NH1" <-> "NH2" Residue "d ARG 49": "NH1" <-> "NH2" Residue "d ARG 77": "NH1" <-> "NH2" Residue "d GLU 104": "OE1" <-> "OE2" Residue "d GLU 145": "OE1" <-> "OE2" Residue "d ARG 158": "NH1" <-> "NH2" Residue "d ARG 166": "NH1" <-> "NH2" Residue "e ARG 48": "NH1" <-> "NH2" Residue "e ARG 49": "NH1" <-> "NH2" Residue "e ARG 77": "NH1" <-> "NH2" Residue "e GLU 104": "OE1" <-> "OE2" Residue "e GLU 145": "OE1" <-> "OE2" Residue "e ARG 158": "NH1" <-> "NH2" Residue "e ARG 166": "NH1" <-> "NH2" Residue "f ARG 48": "NH1" <-> "NH2" Residue "f ARG 49": "NH1" <-> "NH2" Residue "f ARG 77": "NH1" <-> "NH2" Residue "f GLU 104": "OE1" <-> "OE2" Residue "f GLU 145": "OE1" <-> "OE2" Residue "f ARG 158": "NH1" <-> "NH2" Residue "f ARG 166": "NH1" <-> "NH2" Residue "g ARG 48": "NH1" <-> "NH2" Residue "g ARG 49": "NH1" <-> "NH2" Residue "g ARG 77": "NH1" <-> "NH2" Residue "g GLU 104": "OE1" <-> "OE2" Residue "g GLU 145": "OE1" <-> "OE2" Residue "g ARG 158": "NH1" <-> "NH2" Residue "g ARG 166": "NH1" <-> "NH2" Residue "h ARG 48": "NH1" <-> "NH2" Residue "h ARG 49": "NH1" <-> "NH2" Residue "h ARG 77": "NH1" <-> "NH2" Residue "h GLU 104": "OE1" <-> "OE2" Residue "h GLU 145": "OE1" <-> "OE2" Residue "h ARG 158": "NH1" <-> "NH2" Residue "h ARG 166": "NH1" <-> "NH2" Residue "i ARG 48": "NH1" <-> "NH2" Residue "i ARG 49": "NH1" <-> "NH2" Residue "i ARG 77": "NH1" <-> "NH2" Residue "i GLU 104": "OE1" <-> "OE2" Residue "i GLU 145": "OE1" <-> "OE2" Residue "i ARG 158": "NH1" <-> "NH2" Residue "i ARG 166": "NH1" <-> "NH2" Residue "j ARG 48": "NH1" <-> "NH2" Residue "j ARG 49": "NH1" <-> "NH2" Residue "j ARG 77": "NH1" <-> "NH2" Residue "j GLU 104": "OE1" <-> "OE2" Residue "j GLU 145": "OE1" <-> "OE2" Residue "j ARG 158": "NH1" <-> "NH2" Residue "j ARG 166": "NH1" <-> "NH2" Residue "k ARG 48": "NH1" <-> "NH2" Residue "k ARG 49": "NH1" <-> "NH2" Residue "k ARG 77": "NH1" <-> "NH2" Residue "k GLU 104": "OE1" <-> "OE2" Residue "k GLU 145": "OE1" <-> "OE2" Residue "k ARG 158": "NH1" <-> "NH2" Residue "k ARG 166": "NH1" <-> "NH2" Residue "l ARG 48": "NH1" <-> "NH2" Residue "l ARG 49": "NH1" <-> "NH2" Residue "l ARG 77": "NH1" <-> "NH2" Residue "l GLU 104": "OE1" <-> "OE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "l ARG 158": "NH1" <-> "NH2" Residue "l ARG 166": "NH1" <-> "NH2" Residue "m ARG 48": "NH1" <-> "NH2" Residue "m ARG 49": "NH1" <-> "NH2" Residue "m ARG 77": "NH1" <-> "NH2" Residue "m GLU 104": "OE1" <-> "OE2" Residue "m GLU 145": "OE1" <-> "OE2" Residue "m ARG 158": "NH1" <-> "NH2" Residue "m ARG 166": "NH1" <-> "NH2" Residue "n ARG 48": "NH1" <-> "NH2" Residue "n ARG 49": "NH1" <-> "NH2" Residue "n ARG 77": "NH1" <-> "NH2" Residue "n GLU 104": "OE1" <-> "OE2" Residue "n GLU 145": "OE1" <-> "OE2" Residue "n ARG 158": "NH1" <-> "NH2" Residue "n ARG 166": "NH1" <-> "NH2" Residue "o ARG 48": "NH1" <-> "NH2" Residue "o ARG 49": "NH1" <-> "NH2" Residue "o ARG 77": "NH1" <-> "NH2" Residue "o GLU 104": "OE1" <-> "OE2" Residue "o GLU 145": "OE1" <-> "OE2" Residue "o ARG 158": "NH1" <-> "NH2" Residue "o ARG 166": "NH1" <-> "NH2" Residue "p ARG 48": "NH1" <-> "NH2" Residue "p ARG 49": "NH1" <-> "NH2" Residue "p ARG 77": "NH1" <-> "NH2" Residue "p GLU 104": "OE1" <-> "OE2" Residue "p GLU 145": "OE1" <-> "OE2" Residue "p ARG 158": "NH1" <-> "NH2" Residue "p ARG 166": "NH1" <-> "NH2" Residue "q ARG 48": "NH1" <-> "NH2" Residue "q ARG 49": "NH1" <-> "NH2" Residue "q ARG 77": "NH1" <-> "NH2" Residue "q GLU 104": "OE1" <-> "OE2" Residue "q GLU 145": "OE1" <-> "OE2" Residue "q ARG 158": "NH1" <-> "NH2" Residue "q ARG 166": "NH1" <-> "NH2" Residue "r ARG 48": "NH1" <-> "NH2" Residue "r ARG 49": "NH1" <-> "NH2" Residue "r ARG 77": "NH1" <-> "NH2" Residue "r GLU 104": "OE1" <-> "OE2" Residue "r GLU 145": "OE1" <-> "OE2" Residue "r ARG 158": "NH1" <-> "NH2" Residue "r ARG 166": "NH1" <-> "NH2" Residue "s ARG 48": "NH1" <-> "NH2" Residue "s ARG 49": "NH1" <-> "NH2" Residue "s ARG 77": "NH1" <-> "NH2" Residue "s GLU 104": "OE1" <-> "OE2" Residue "s GLU 145": "OE1" <-> "OE2" Residue "s ARG 158": "NH1" <-> "NH2" Residue "s ARG 166": "NH1" <-> "NH2" Residue "t ARG 48": "NH1" <-> "NH2" Residue "t ARG 49": "NH1" <-> "NH2" Residue "t ARG 77": "NH1" <-> "NH2" Residue "t GLU 104": "OE1" <-> "OE2" Residue "t GLU 145": "OE1" <-> "OE2" Residue "t ARG 158": "NH1" <-> "NH2" Residue "t ARG 166": "NH1" <-> "NH2" Residue "u ARG 48": "NH1" <-> "NH2" Residue "u ARG 49": "NH1" <-> "NH2" Residue "u ARG 77": "NH1" <-> "NH2" Residue "u GLU 104": "OE1" <-> "OE2" Residue "u GLU 145": "OE1" <-> "OE2" Residue "u ARG 158": "NH1" <-> "NH2" Residue "u ARG 166": "NH1" <-> "NH2" Residue "v ARG 48": "NH1" <-> "NH2" Residue "v ARG 49": "NH1" <-> "NH2" Residue "v ARG 77": "NH1" <-> "NH2" Residue "v GLU 104": "OE1" <-> "OE2" Residue "v GLU 145": "OE1" <-> "OE2" Residue "v ARG 158": "NH1" <-> "NH2" Residue "v ARG 166": "NH1" <-> "NH2" Residue "w ARG 48": "NH1" <-> "NH2" Residue "w ARG 49": "NH1" <-> "NH2" Residue "w ARG 77": "NH1" <-> "NH2" Residue "w GLU 104": "OE1" <-> "OE2" Residue "w GLU 145": "OE1" <-> "OE2" Residue "w ARG 158": "NH1" <-> "NH2" Residue "w ARG 166": "NH1" <-> "NH2" Residue "x ARG 48": "NH1" <-> "NH2" Residue "x ARG 49": "NH1" <-> "NH2" Residue "x ARG 77": "NH1" <-> "NH2" Residue "x GLU 104": "OE1" <-> "OE2" Residue "x GLU 145": "OE1" <-> "OE2" Residue "x ARG 158": "NH1" <-> "NH2" Residue "x ARG 166": "NH1" <-> "NH2" Residue "y ARG 48": "NH1" <-> "NH2" Residue "y ARG 49": "NH1" <-> "NH2" Residue "y ARG 77": "NH1" <-> "NH2" Residue "y GLU 104": "OE1" <-> "OE2" Residue "y GLU 145": "OE1" <-> "OE2" Residue "y ARG 158": "NH1" <-> "NH2" Residue "y ARG 166": "NH1" <-> "NH2" Residue "z ARG 48": "NH1" <-> "NH2" Residue "z ARG 49": "NH1" <-> "NH2" Residue "z ARG 77": "NH1" <-> "NH2" Residue "z GLU 104": "OE1" <-> "OE2" Residue "z GLU 145": "OE1" <-> "OE2" Residue "z ARG 158": "NH1" <-> "NH2" Residue "z ARG 166": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 98878 Number of models: 1 Model: "" Number of chains: 52 Chain: "A" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "B" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "C" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "D" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "E" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "F" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "G" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "H" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "I" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "J" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "K" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "L" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "M" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "N" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "O" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "P" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "Q" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "R" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "S" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "T" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "U" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "V" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "W" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "X" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "Y" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "Z" Number of atoms: 2223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2223 Classifications: {'peptide': 302} Link IDs: {'PTRANS': 9, 'TRANS': 292} Chain breaks: 2 Chain: "a" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "b" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "c" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "d" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "e" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "f" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "g" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "h" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "i" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "j" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "k" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "l" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "m" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "n" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "o" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "p" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "q" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "r" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "s" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "t" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "u" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "v" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "w" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "x" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "y" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "z" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Time building chain proxies: 39.82, per 1000 atoms: 0.40 Number of scatterers: 98878 At special positions: 0 Unit cell: (275.5, 272.6, 153.7, 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 442 16.00 O 19604 8.00 N 17836 7.00 C 60996 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=26, symmetry=0 Simple disulfide: pdb=" SG CYS A 254 " - pdb=" SG CYS A 338 " distance=2.01 Simple disulfide: pdb=" SG CYS B 254 " - pdb=" SG CYS B 338 " distance=2.01 Simple disulfide: pdb=" SG CYS C 254 " - pdb=" SG CYS C 338 " distance=2.01 Simple disulfide: pdb=" SG CYS D 254 " - pdb=" SG CYS D 338 " distance=2.01 Simple disulfide: pdb=" SG CYS E 254 " - pdb=" SG CYS E 338 " distance=2.01 Simple disulfide: pdb=" SG CYS F 254 " - pdb=" SG CYS F 338 " distance=2.01 Simple disulfide: pdb=" SG CYS G 254 " - pdb=" SG CYS G 338 " distance=2.01 Simple disulfide: pdb=" SG CYS H 254 " - pdb=" SG CYS H 338 " distance=2.01 Simple disulfide: pdb=" SG CYS I 254 " - pdb=" SG CYS I 338 " distance=2.01 Simple disulfide: pdb=" SG CYS J 254 " - pdb=" SG CYS J 338 " distance=2.01 Simple disulfide: pdb=" SG CYS K 254 " - pdb=" SG CYS K 338 " distance=2.01 Simple disulfide: pdb=" SG CYS L 254 " - pdb=" SG CYS L 338 " distance=2.01 Simple disulfide: pdb=" SG CYS M 254 " - pdb=" SG CYS M 338 " distance=2.01 Simple disulfide: pdb=" SG CYS N 254 " - pdb=" SG CYS N 338 " distance=2.01 Simple disulfide: pdb=" SG CYS O 254 " - pdb=" SG CYS O 338 " distance=2.01 Simple disulfide: pdb=" SG CYS P 254 " - pdb=" SG CYS P 338 " distance=2.01 Simple disulfide: pdb=" SG CYS Q 254 " - pdb=" SG CYS Q 338 " distance=2.01 Simple disulfide: pdb=" SG CYS R 254 " - pdb=" SG CYS R 338 " distance=2.01 Simple disulfide: pdb=" SG CYS S 254 " - pdb=" SG CYS S 338 " distance=2.01 Simple disulfide: pdb=" SG CYS T 254 " - pdb=" SG CYS T 338 " distance=2.01 Simple disulfide: pdb=" SG CYS U 254 " - pdb=" SG CYS U 338 " distance=2.01 Simple disulfide: pdb=" SG CYS V 254 " - pdb=" SG CYS V 338 " distance=2.01 Simple disulfide: pdb=" SG CYS W 254 " - pdb=" SG CYS W 338 " distance=2.01 Simple disulfide: pdb=" SG CYS X 254 " - pdb=" SG CYS X 338 " distance=2.01 Simple disulfide: pdb=" SG CYS Y 254 " - pdb=" SG CYS Y 338 " distance=2.01 Simple disulfide: pdb=" SG CYS Z 254 " - pdb=" SG CYS Z 338 " distance=2.01 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: 30.16 Conformation dependent library (CDL) restraints added in 15.3 seconds 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23972 Finding SS restraints... Secondary structure from input PDB file: 286 helices and 104 sheets defined 21.2% alpha, 38.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.50 Creating SS restraints... Processing helix chain 'A' and resid 2 through 6 Processing helix chain 'A' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR A 40 " --> pdb=" O THR A 36 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA A 178 " --> pdb=" O ASP A 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN A 179 " --> pdb=" O PHE A 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA A 184 " --> pdb=" O GLN A 180 " (cutoff:3.500A) Processing helix chain 'A' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN A 222 " --> pdb=" O ALA A 218 " (cutoff:3.500A) Processing helix chain 'A' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU A 319 " --> pdb=" O ALA A 315 " (cutoff:3.500A) Processing helix chain 'A' and resid 322 through 336 Processing helix chain 'B' and resid 2 through 6 Processing helix chain 'B' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR B 40 " --> pdb=" O THR B 36 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA B 178 " --> pdb=" O ASP B 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN B 179 " --> pdb=" O PHE B 175 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ALA B 184 " --> pdb=" O GLN B 180 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN B 222 " --> pdb=" O ALA B 218 " (cutoff:3.500A) Processing helix chain 'B' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU B 319 " --> pdb=" O ALA B 315 " (cutoff:3.500A) Processing helix chain 'B' and resid 322 through 336 Processing helix chain 'C' and resid 2 through 6 Processing helix chain 'C' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR C 40 " --> pdb=" O THR C 36 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 189 removed outlier: 3.956A pdb=" N ALA C 178 " --> pdb=" O ASP C 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN C 179 " --> pdb=" O PHE C 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA C 184 " --> pdb=" O GLN C 180 " (cutoff:3.500A) Processing helix chain 'C' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN C 222 " --> pdb=" O ALA C 218 " (cutoff:3.500A) Processing helix chain 'C' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU C 319 " --> pdb=" O ALA C 315 " (cutoff:3.500A) Processing helix chain 'C' and resid 322 through 336 Processing helix chain 'D' and resid 2 through 6 Processing helix chain 'D' and resid 36 through 50 removed outlier: 4.479A pdb=" N THR D 40 " --> pdb=" O THR D 36 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 189 removed outlier: 3.956A pdb=" N ALA D 178 " --> pdb=" O ASP D 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN D 179 " --> pdb=" O PHE D 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA D 184 " --> pdb=" O GLN D 180 " (cutoff:3.500A) Processing helix chain 'D' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN D 222 " --> pdb=" O ALA D 218 " (cutoff:3.500A) Processing helix chain 'D' and resid 309 through 319 removed outlier: 3.877A pdb=" N LEU D 319 " --> pdb=" O ALA D 315 " (cutoff:3.500A) Processing helix chain 'D' and resid 322 through 336 Processing helix chain 'E' and resid 2 through 6 Processing helix chain 'E' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR E 40 " --> pdb=" O THR E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA E 178 " --> pdb=" O ASP E 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN E 179 " --> pdb=" O PHE E 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA E 184 " --> pdb=" O GLN E 180 " (cutoff:3.500A) Processing helix chain 'E' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN E 222 " --> pdb=" O ALA E 218 " (cutoff:3.500A) Processing helix chain 'E' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU E 319 " --> pdb=" O ALA E 315 " (cutoff:3.500A) Processing helix chain 'E' and resid 322 through 336 Processing helix chain 'F' and resid 2 through 6 Processing helix chain 'F' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR F 40 " --> pdb=" O THR F 36 " (cutoff:3.500A) Processing helix chain 'F' and resid 174 through 189 removed outlier: 3.959A pdb=" N ALA F 178 " --> pdb=" O ASP F 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN F 179 " --> pdb=" O PHE F 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA F 184 " --> pdb=" O GLN F 180 " (cutoff:3.500A) Processing helix chain 'F' and resid 209 through 222 removed outlier: 4.302A pdb=" N ASN F 222 " --> pdb=" O ALA F 218 " (cutoff:3.500A) Processing helix chain 'F' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU F 319 " --> pdb=" O ALA F 315 " (cutoff:3.500A) Processing helix chain 'F' and resid 322 through 336 Processing helix chain 'G' and resid 2 through 6 Processing helix chain 'G' and resid 36 through 50 removed outlier: 4.479A pdb=" N THR G 40 " --> pdb=" O THR G 36 " (cutoff:3.500A) Processing helix chain 'G' and resid 174 through 189 removed outlier: 3.958A pdb=" N ALA G 178 " --> pdb=" O ASP G 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN G 179 " --> pdb=" O PHE G 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA G 184 " --> pdb=" O GLN G 180 " (cutoff:3.500A) Processing helix chain 'G' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN G 222 " --> pdb=" O ALA G 218 " (cutoff:3.500A) Processing helix chain 'G' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU G 319 " --> pdb=" O ALA G 315 " (cutoff:3.500A) Processing helix chain 'G' and resid 322 through 336 Processing helix chain 'H' and resid 2 through 6 Processing helix chain 'H' and resid 36 through 50 removed outlier: 4.479A pdb=" N THR H 40 " --> pdb=" O THR H 36 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA H 178 " --> pdb=" O ASP H 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN H 179 " --> pdb=" O PHE H 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA H 184 " --> pdb=" O GLN H 180 " (cutoff:3.500A) Processing helix chain 'H' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN H 222 " --> pdb=" O ALA H 218 " (cutoff:3.500A) Processing helix chain 'H' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU H 319 " --> pdb=" O ALA H 315 " (cutoff:3.500A) Processing helix chain 'H' and resid 322 through 336 Processing helix chain 'I' and resid 2 through 6 Processing helix chain 'I' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR I 40 " --> pdb=" O THR I 36 " (cutoff:3.500A) Processing helix chain 'I' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA I 178 " --> pdb=" O ASP I 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN I 179 " --> pdb=" O PHE I 175 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA I 184 " --> pdb=" O GLN I 180 " (cutoff:3.500A) Processing helix chain 'I' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN I 222 " --> pdb=" O ALA I 218 " (cutoff:3.500A) Processing helix chain 'I' and resid 309 through 319 removed outlier: 3.874A pdb=" N LEU I 319 " --> pdb=" O ALA I 315 " (cutoff:3.500A) Processing helix chain 'I' and resid 322 through 336 Processing helix chain 'J' and resid 2 through 6 Processing helix chain 'J' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR J 40 " --> pdb=" O THR J 36 " (cutoff:3.500A) Processing helix chain 'J' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA J 178 " --> pdb=" O ASP J 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN J 179 " --> pdb=" O PHE J 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA J 184 " --> pdb=" O GLN J 180 " (cutoff:3.500A) Processing helix chain 'J' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN J 222 " --> pdb=" O ALA J 218 " (cutoff:3.500A) Processing helix chain 'J' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU J 319 " --> pdb=" O ALA J 315 " (cutoff:3.500A) Processing helix chain 'J' and resid 322 through 336 Processing helix chain 'K' and resid 2 through 6 Processing helix chain 'K' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR K 40 " --> pdb=" O THR K 36 " (cutoff:3.500A) Processing helix chain 'K' and resid 174 through 189 removed outlier: 3.958A pdb=" N ALA K 178 " --> pdb=" O ASP K 174 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLN K 179 " --> pdb=" O PHE K 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA K 184 " --> pdb=" O GLN K 180 " (cutoff:3.500A) Processing helix chain 'K' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN K 222 " --> pdb=" O ALA K 218 " (cutoff:3.500A) Processing helix chain 'K' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU K 319 " --> pdb=" O ALA K 315 " (cutoff:3.500A) Processing helix chain 'K' and resid 322 through 336 Processing helix chain 'L' and resid 2 through 6 Processing helix chain 'L' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR L 40 " --> pdb=" O THR L 36 " (cutoff:3.500A) Processing helix chain 'L' and resid 174 through 189 removed outlier: 3.958A pdb=" N ALA L 178 " --> pdb=" O ASP L 174 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLN L 179 " --> pdb=" O PHE L 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA L 184 " --> pdb=" O GLN L 180 " (cutoff:3.500A) Processing helix chain 'L' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN L 222 " --> pdb=" O ALA L 218 " (cutoff:3.500A) Processing helix chain 'L' and resid 309 through 319 removed outlier: 3.874A pdb=" N LEU L 319 " --> pdb=" O ALA L 315 " (cutoff:3.500A) Processing helix chain 'L' and resid 322 through 336 Processing helix chain 'M' and resid 2 through 6 Processing helix chain 'M' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR M 40 " --> pdb=" O THR M 36 " (cutoff:3.500A) Processing helix chain 'M' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA M 178 " --> pdb=" O ASP M 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN M 179 " --> pdb=" O PHE M 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA M 184 " --> pdb=" O GLN M 180 " (cutoff:3.500A) Processing helix chain 'M' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN M 222 " --> pdb=" O ALA M 218 " (cutoff:3.500A) Processing helix chain 'M' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU M 319 " --> pdb=" O ALA M 315 " (cutoff:3.500A) Processing helix chain 'M' and resid 322 through 336 Processing helix chain 'N' and resid 2 through 6 Processing helix chain 'N' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR N 40 " --> pdb=" O THR N 36 " (cutoff:3.500A) Processing helix chain 'N' and resid 174 through 189 removed outlier: 3.956A pdb=" N ALA N 178 " --> pdb=" O ASP N 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN N 179 " --> pdb=" O PHE N 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA N 184 " --> pdb=" O GLN N 180 " (cutoff:3.500A) Processing helix chain 'N' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN N 222 " --> pdb=" O ALA N 218 " (cutoff:3.500A) Processing helix chain 'N' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU N 319 " --> pdb=" O ALA N 315 " (cutoff:3.500A) Processing helix chain 'N' and resid 322 through 336 Processing helix chain 'O' and resid 2 through 6 Processing helix chain 'O' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR O 40 " --> pdb=" O THR O 36 " (cutoff:3.500A) Processing helix chain 'O' and resid 174 through 189 removed outlier: 3.958A pdb=" N ALA O 178 " --> pdb=" O ASP O 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN O 179 " --> pdb=" O PHE O 175 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA O 184 " --> pdb=" O GLN O 180 " (cutoff:3.500A) Processing helix chain 'O' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN O 222 " --> pdb=" O ALA O 218 " (cutoff:3.500A) Processing helix chain 'O' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU O 319 " --> pdb=" O ALA O 315 " (cutoff:3.500A) Processing helix chain 'O' and resid 322 through 336 Processing helix chain 'P' and resid 2 through 6 Processing helix chain 'P' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR P 40 " --> pdb=" O THR P 36 " (cutoff:3.500A) Processing helix chain 'P' and resid 174 through 189 removed outlier: 3.958A pdb=" N ALA P 178 " --> pdb=" O ASP P 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN P 179 " --> pdb=" O PHE P 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA P 184 " --> pdb=" O GLN P 180 " (cutoff:3.500A) Processing helix chain 'P' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN P 222 " --> pdb=" O ALA P 218 " (cutoff:3.500A) Processing helix chain 'P' and resid 309 through 319 removed outlier: 3.877A pdb=" N LEU P 319 " --> pdb=" O ALA P 315 " (cutoff:3.500A) Processing helix chain 'P' and resid 322 through 336 Processing helix chain 'Q' and resid 2 through 6 Processing helix chain 'Q' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR Q 40 " --> pdb=" O THR Q 36 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 189 removed outlier: 3.960A pdb=" N ALA Q 178 " --> pdb=" O ASP Q 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN Q 179 " --> pdb=" O PHE Q 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA Q 184 " --> pdb=" O GLN Q 180 " (cutoff:3.500A) Processing helix chain 'Q' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN Q 222 " --> pdb=" O ALA Q 218 " (cutoff:3.500A) Processing helix chain 'Q' and resid 309 through 319 removed outlier: 3.874A pdb=" N LEU Q 319 " --> pdb=" O ALA Q 315 " (cutoff:3.500A) Processing helix chain 'Q' and resid 322 through 336 Processing helix chain 'R' and resid 2 through 6 Processing helix chain 'R' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR R 40 " --> pdb=" O THR R 36 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 189 removed outlier: 3.959A pdb=" N ALA R 178 " --> pdb=" O ASP R 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN R 179 " --> pdb=" O PHE R 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA R 184 " --> pdb=" O GLN R 180 " (cutoff:3.500A) Processing helix chain 'R' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN R 222 " --> pdb=" O ALA R 218 " (cutoff:3.500A) Processing helix chain 'R' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU R 319 " --> pdb=" O ALA R 315 " (cutoff:3.500A) Processing helix chain 'R' and resid 322 through 336 Processing helix chain 'S' and resid 2 through 6 Processing helix chain 'S' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR S 40 " --> pdb=" O THR S 36 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 189 removed outlier: 3.959A pdb=" N ALA S 178 " --> pdb=" O ASP S 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN S 179 " --> pdb=" O PHE S 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA S 184 " --> pdb=" O GLN S 180 " (cutoff:3.500A) Processing helix chain 'S' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN S 222 " --> pdb=" O ALA S 218 " (cutoff:3.500A) Processing helix chain 'S' and resid 309 through 319 removed outlier: 3.875A pdb=" N LEU S 319 " --> pdb=" O ALA S 315 " (cutoff:3.500A) Processing helix chain 'S' and resid 322 through 336 Processing helix chain 'T' and resid 2 through 6 Processing helix chain 'T' and resid 36 through 50 removed outlier: 4.479A pdb=" N THR T 40 " --> pdb=" O THR T 36 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA T 178 " --> pdb=" O ASP T 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN T 179 " --> pdb=" O PHE T 175 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA T 184 " --> pdb=" O GLN T 180 " (cutoff:3.500A) Processing helix chain 'T' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN T 222 " --> pdb=" O ALA T 218 " (cutoff:3.500A) Processing helix chain 'T' and resid 309 through 319 removed outlier: 3.877A pdb=" N LEU T 319 " --> pdb=" O ALA T 315 " (cutoff:3.500A) Processing helix chain 'T' and resid 322 through 336 Processing helix chain 'U' and resid 2 through 6 Processing helix chain 'U' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR U 40 " --> pdb=" O THR U 36 " (cutoff:3.500A) Processing helix chain 'U' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA U 178 " --> pdb=" O ASP U 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN U 179 " --> pdb=" O PHE U 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA U 184 " --> pdb=" O GLN U 180 " (cutoff:3.500A) Processing helix chain 'U' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN U 222 " --> pdb=" O ALA U 218 " (cutoff:3.500A) Processing helix chain 'U' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU U 319 " --> pdb=" O ALA U 315 " (cutoff:3.500A) Processing helix chain 'U' and resid 322 through 336 Processing helix chain 'V' and resid 2 through 6 Processing helix chain 'V' and resid 36 through 50 removed outlier: 4.479A pdb=" N THR V 40 " --> pdb=" O THR V 36 " (cutoff:3.500A) Processing helix chain 'V' and resid 174 through 189 removed outlier: 3.958A pdb=" N ALA V 178 " --> pdb=" O ASP V 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN V 179 " --> pdb=" O PHE V 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA V 184 " --> pdb=" O GLN V 180 " (cutoff:3.500A) Processing helix chain 'V' and resid 209 through 222 removed outlier: 4.298A pdb=" N ASN V 222 " --> pdb=" O ALA V 218 " (cutoff:3.500A) Processing helix chain 'V' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU V 319 " --> pdb=" O ALA V 315 " (cutoff:3.500A) Processing helix chain 'V' and resid 322 through 336 Processing helix chain 'W' and resid 2 through 6 Processing helix chain 'W' and resid 36 through 50 removed outlier: 4.479A pdb=" N THR W 40 " --> pdb=" O THR W 36 " (cutoff:3.500A) Processing helix chain 'W' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA W 178 " --> pdb=" O ASP W 174 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLN W 179 " --> pdb=" O PHE W 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA W 184 " --> pdb=" O GLN W 180 " (cutoff:3.500A) Processing helix chain 'W' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN W 222 " --> pdb=" O ALA W 218 " (cutoff:3.500A) Processing helix chain 'W' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU W 319 " --> pdb=" O ALA W 315 " (cutoff:3.500A) Processing helix chain 'W' and resid 322 through 336 Processing helix chain 'X' and resid 2 through 6 Processing helix chain 'X' and resid 36 through 50 removed outlier: 4.482A pdb=" N THR X 40 " --> pdb=" O THR X 36 " (cutoff:3.500A) Processing helix chain 'X' and resid 174 through 189 removed outlier: 3.956A pdb=" N ALA X 178 " --> pdb=" O ASP X 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN X 179 " --> pdb=" O PHE X 175 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ALA X 184 " --> pdb=" O GLN X 180 " (cutoff:3.500A) Processing helix chain 'X' and resid 209 through 222 removed outlier: 4.299A pdb=" N ASN X 222 " --> pdb=" O ALA X 218 " (cutoff:3.500A) Processing helix chain 'X' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU X 319 " --> pdb=" O ALA X 315 " (cutoff:3.500A) Processing helix chain 'X' and resid 322 through 336 Processing helix chain 'Y' and resid 2 through 6 Processing helix chain 'Y' and resid 36 through 50 removed outlier: 4.480A pdb=" N THR Y 40 " --> pdb=" O THR Y 36 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA Y 178 " --> pdb=" O ASP Y 174 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N GLN Y 179 " --> pdb=" O PHE Y 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA Y 184 " --> pdb=" O GLN Y 180 " (cutoff:3.500A) Processing helix chain 'Y' and resid 209 through 222 removed outlier: 4.300A pdb=" N ASN Y 222 " --> pdb=" O ALA Y 218 " (cutoff:3.500A) Processing helix chain 'Y' and resid 309 through 319 removed outlier: 3.878A pdb=" N LEU Y 319 " --> pdb=" O ALA Y 315 " (cutoff:3.500A) Processing helix chain 'Y' and resid 322 through 336 Processing helix chain 'Z' and resid 2 through 6 Processing helix chain 'Z' and resid 36 through 50 removed outlier: 4.481A pdb=" N THR Z 40 " --> pdb=" O THR Z 36 " (cutoff:3.500A) Processing helix chain 'Z' and resid 174 through 189 removed outlier: 3.957A pdb=" N ALA Z 178 " --> pdb=" O ASP Z 174 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N GLN Z 179 " --> pdb=" O PHE Z 175 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA Z 184 " --> pdb=" O GLN Z 180 " (cutoff:3.500A) Processing helix chain 'Z' and resid 209 through 222 removed outlier: 4.301A pdb=" N ASN Z 222 " --> pdb=" O ALA Z 218 " (cutoff:3.500A) Processing helix chain 'Z' and resid 309 through 319 removed outlier: 3.876A pdb=" N LEU Z 319 " --> pdb=" O ALA Z 315 " (cutoff:3.500A) Processing helix chain 'Z' and resid 322 through 336 Processing helix chain 'a' and resid 89 through 91 No H-bonds generated for 'chain 'a' and resid 89 through 91' Processing helix chain 'a' and resid 92 through 97 Processing helix chain 'a' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE a 168 " --> pdb=" O PRO a 165 " (cutoff:3.500A) Processing helix chain 'a' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN a 196 " --> pdb=" O ILE a 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN a 197 " --> pdb=" O ASN a 193 " (cutoff:3.500A) Processing helix chain 'a' and resid 199 through 208 Processing helix chain 'b' and resid 89 through 91 No H-bonds generated for 'chain 'b' and resid 89 through 91' Processing helix chain 'b' and resid 92 through 97 Processing helix chain 'b' and resid 164 through 168 removed outlier: 3.646A pdb=" N ILE b 168 " --> pdb=" O PRO b 165 " (cutoff:3.500A) Processing helix chain 'b' and resid 189 through 197 removed outlier: 3.717A pdb=" N GLN b 196 " --> pdb=" O ILE b 192 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN b 197 " --> pdb=" O ASN b 193 " (cutoff:3.500A) Processing helix chain 'b' and resid 199 through 208 Processing helix chain 'c' and resid 89 through 91 No H-bonds generated for 'chain 'c' and resid 89 through 91' Processing helix chain 'c' and resid 92 through 97 Processing helix chain 'c' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE c 168 " --> pdb=" O PRO c 165 " (cutoff:3.500A) Processing helix chain 'c' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN c 196 " --> pdb=" O ILE c 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN c 197 " --> pdb=" O ASN c 193 " (cutoff:3.500A) Processing helix chain 'c' and resid 199 through 208 Processing helix chain 'd' and resid 89 through 91 No H-bonds generated for 'chain 'd' and resid 89 through 91' Processing helix chain 'd' and resid 92 through 97 Processing helix chain 'd' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE d 168 " --> pdb=" O PRO d 165 " (cutoff:3.500A) Processing helix chain 'd' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN d 196 " --> pdb=" O ILE d 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN d 197 " --> pdb=" O ASN d 193 " (cutoff:3.500A) Processing helix chain 'd' and resid 199 through 208 Processing helix chain 'e' and resid 89 through 91 No H-bonds generated for 'chain 'e' and resid 89 through 91' Processing helix chain 'e' and resid 92 through 97 Processing helix chain 'e' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE e 168 " --> pdb=" O PRO e 165 " (cutoff:3.500A) Processing helix chain 'e' and resid 189 through 197 removed outlier: 3.717A pdb=" N GLN e 196 " --> pdb=" O ILE e 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN e 197 " --> pdb=" O ASN e 193 " (cutoff:3.500A) Processing helix chain 'e' and resid 199 through 208 Processing helix chain 'f' and resid 89 through 91 No H-bonds generated for 'chain 'f' and resid 89 through 91' Processing helix chain 'f' and resid 92 through 97 Processing helix chain 'f' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE f 168 " --> pdb=" O PRO f 165 " (cutoff:3.500A) Processing helix chain 'f' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN f 196 " --> pdb=" O ILE f 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN f 197 " --> pdb=" O ASN f 193 " (cutoff:3.500A) Processing helix chain 'f' and resid 199 through 208 Processing helix chain 'g' and resid 89 through 91 No H-bonds generated for 'chain 'g' and resid 89 through 91' Processing helix chain 'g' and resid 92 through 97 Processing helix chain 'g' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE g 168 " --> pdb=" O PRO g 165 " (cutoff:3.500A) Processing helix chain 'g' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN g 196 " --> pdb=" O ILE g 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN g 197 " --> pdb=" O ASN g 193 " (cutoff:3.500A) Processing helix chain 'g' and resid 199 through 208 Processing helix chain 'h' and resid 89 through 91 No H-bonds generated for 'chain 'h' and resid 89 through 91' Processing helix chain 'h' and resid 92 through 97 Processing helix chain 'h' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE h 168 " --> pdb=" O PRO h 165 " (cutoff:3.500A) Processing helix chain 'h' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN h 196 " --> pdb=" O ILE h 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN h 197 " --> pdb=" O ASN h 193 " (cutoff:3.500A) Processing helix chain 'h' and resid 199 through 208 Processing helix chain 'i' and resid 89 through 91 No H-bonds generated for 'chain 'i' and resid 89 through 91' Processing helix chain 'i' and resid 92 through 97 Processing helix chain 'i' and resid 164 through 168 removed outlier: 3.643A pdb=" N ILE i 168 " --> pdb=" O PRO i 165 " (cutoff:3.500A) Processing helix chain 'i' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN i 196 " --> pdb=" O ILE i 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN i 197 " --> pdb=" O ASN i 193 " (cutoff:3.500A) Processing helix chain 'i' and resid 199 through 208 Processing helix chain 'j' and resid 89 through 91 No H-bonds generated for 'chain 'j' and resid 89 through 91' Processing helix chain 'j' and resid 92 through 97 Processing helix chain 'j' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE j 168 " --> pdb=" O PRO j 165 " (cutoff:3.500A) Processing helix chain 'j' and resid 189 through 197 removed outlier: 3.717A pdb=" N GLN j 196 " --> pdb=" O ILE j 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN j 197 " --> pdb=" O ASN j 193 " (cutoff:3.500A) Processing helix chain 'j' and resid 199 through 208 Processing helix chain 'k' and resid 89 through 91 No H-bonds generated for 'chain 'k' and resid 89 through 91' Processing helix chain 'k' and resid 92 through 97 Processing helix chain 'k' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE k 168 " --> pdb=" O PRO k 165 " (cutoff:3.500A) Processing helix chain 'k' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN k 196 " --> pdb=" O ILE k 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN k 197 " --> pdb=" O ASN k 193 " (cutoff:3.500A) Processing helix chain 'k' and resid 199 through 208 Processing helix chain 'l' and resid 89 through 91 No H-bonds generated for 'chain 'l' and resid 89 through 91' Processing helix chain 'l' and resid 92 through 97 Processing helix chain 'l' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE l 168 " --> pdb=" O PRO l 165 " (cutoff:3.500A) Processing helix chain 'l' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN l 196 " --> pdb=" O ILE l 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN l 197 " --> pdb=" O ASN l 193 " (cutoff:3.500A) Processing helix chain 'l' and resid 199 through 208 Processing helix chain 'm' and resid 89 through 91 No H-bonds generated for 'chain 'm' and resid 89 through 91' Processing helix chain 'm' and resid 92 through 97 Processing helix chain 'm' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE m 168 " --> pdb=" O PRO m 165 " (cutoff:3.500A) Processing helix chain 'm' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN m 196 " --> pdb=" O ILE m 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN m 197 " --> pdb=" O ASN m 193 " (cutoff:3.500A) Processing helix chain 'm' and resid 199 through 208 Processing helix chain 'n' and resid 89 through 91 No H-bonds generated for 'chain 'n' and resid 89 through 91' Processing helix chain 'n' and resid 92 through 97 Processing helix chain 'n' and resid 164 through 168 removed outlier: 3.646A pdb=" N ILE n 168 " --> pdb=" O PRO n 165 " (cutoff:3.500A) Processing helix chain 'n' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN n 196 " --> pdb=" O ILE n 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN n 197 " --> pdb=" O ASN n 193 " (cutoff:3.500A) Processing helix chain 'n' and resid 199 through 208 Processing helix chain 'o' and resid 89 through 91 No H-bonds generated for 'chain 'o' and resid 89 through 91' Processing helix chain 'o' and resid 92 through 97 Processing helix chain 'o' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE o 168 " --> pdb=" O PRO o 165 " (cutoff:3.500A) Processing helix chain 'o' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN o 196 " --> pdb=" O ILE o 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN o 197 " --> pdb=" O ASN o 193 " (cutoff:3.500A) Processing helix chain 'o' and resid 199 through 208 Processing helix chain 'p' and resid 89 through 91 No H-bonds generated for 'chain 'p' and resid 89 through 91' Processing helix chain 'p' and resid 92 through 97 Processing helix chain 'p' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE p 168 " --> pdb=" O PRO p 165 " (cutoff:3.500A) Processing helix chain 'p' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN p 196 " --> pdb=" O ILE p 192 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASN p 197 " --> pdb=" O ASN p 193 " (cutoff:3.500A) Processing helix chain 'p' and resid 199 through 208 Processing helix chain 'q' and resid 89 through 91 No H-bonds generated for 'chain 'q' and resid 89 through 91' Processing helix chain 'q' and resid 92 through 97 Processing helix chain 'q' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE q 168 " --> pdb=" O PRO q 165 " (cutoff:3.500A) Processing helix chain 'q' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN q 196 " --> pdb=" O ILE q 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN q 197 " --> pdb=" O ASN q 193 " (cutoff:3.500A) Processing helix chain 'q' and resid 199 through 208 Processing helix chain 'r' and resid 89 through 91 No H-bonds generated for 'chain 'r' and resid 89 through 91' Processing helix chain 'r' and resid 92 through 97 Processing helix chain 'r' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE r 168 " --> pdb=" O PRO r 165 " (cutoff:3.500A) Processing helix chain 'r' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN r 196 " --> pdb=" O ILE r 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN r 197 " --> pdb=" O ASN r 193 " (cutoff:3.500A) Processing helix chain 'r' and resid 199 through 208 Processing helix chain 's' and resid 89 through 91 No H-bonds generated for 'chain 's' and resid 89 through 91' Processing helix chain 's' and resid 92 through 97 Processing helix chain 's' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE s 168 " --> pdb=" O PRO s 165 " (cutoff:3.500A) Processing helix chain 's' and resid 189 through 197 removed outlier: 3.717A pdb=" N GLN s 196 " --> pdb=" O ILE s 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN s 197 " --> pdb=" O ASN s 193 " (cutoff:3.500A) Processing helix chain 's' and resid 199 through 208 Processing helix chain 't' and resid 89 through 91 No H-bonds generated for 'chain 't' and resid 89 through 91' Processing helix chain 't' and resid 92 through 97 Processing helix chain 't' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE t 168 " --> pdb=" O PRO t 165 " (cutoff:3.500A) Processing helix chain 't' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN t 196 " --> pdb=" O ILE t 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN t 197 " --> pdb=" O ASN t 193 " (cutoff:3.500A) Processing helix chain 't' and resid 199 through 208 Processing helix chain 'u' and resid 89 through 91 No H-bonds generated for 'chain 'u' and resid 89 through 91' Processing helix chain 'u' and resid 92 through 97 Processing helix chain 'u' and resid 164 through 168 removed outlier: 3.644A pdb=" N ILE u 168 " --> pdb=" O PRO u 165 " (cutoff:3.500A) Processing helix chain 'u' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN u 196 " --> pdb=" O ILE u 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN u 197 " --> pdb=" O ASN u 193 " (cutoff:3.500A) Processing helix chain 'u' and resid 199 through 208 Processing helix chain 'v' and resid 89 through 91 No H-bonds generated for 'chain 'v' and resid 89 through 91' Processing helix chain 'v' and resid 92 through 97 Processing helix chain 'v' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE v 168 " --> pdb=" O PRO v 165 " (cutoff:3.500A) Processing helix chain 'v' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN v 196 " --> pdb=" O ILE v 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN v 197 " --> pdb=" O ASN v 193 " (cutoff:3.500A) Processing helix chain 'v' and resid 199 through 208 Processing helix chain 'w' and resid 89 through 91 No H-bonds generated for 'chain 'w' and resid 89 through 91' Processing helix chain 'w' and resid 92 through 97 Processing helix chain 'w' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE w 168 " --> pdb=" O PRO w 165 " (cutoff:3.500A) Processing helix chain 'w' and resid 189 through 197 removed outlier: 3.717A pdb=" N GLN w 196 " --> pdb=" O ILE w 192 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASN w 197 " --> pdb=" O ASN w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 199 through 208 Processing helix chain 'x' and resid 89 through 91 No H-bonds generated for 'chain 'x' and resid 89 through 91' Processing helix chain 'x' and resid 92 through 97 Processing helix chain 'x' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE x 168 " --> pdb=" O PRO x 165 " (cutoff:3.500A) Processing helix chain 'x' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN x 196 " --> pdb=" O ILE x 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN x 197 " --> pdb=" O ASN x 193 " (cutoff:3.500A) Processing helix chain 'x' and resid 199 through 208 Processing helix chain 'y' and resid 89 through 91 No H-bonds generated for 'chain 'y' and resid 89 through 91' Processing helix chain 'y' and resid 92 through 97 Processing helix chain 'y' and resid 164 through 168 removed outlier: 3.646A pdb=" N ILE y 168 " --> pdb=" O PRO y 165 " (cutoff:3.500A) Processing helix chain 'y' and resid 189 through 197 removed outlier: 3.718A pdb=" N GLN y 196 " --> pdb=" O ILE y 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN y 197 " --> pdb=" O ASN y 193 " (cutoff:3.500A) Processing helix chain 'y' and resid 199 through 208 Processing helix chain 'z' and resid 89 through 91 No H-bonds generated for 'chain 'z' and resid 89 through 91' Processing helix chain 'z' and resid 92 through 97 Processing helix chain 'z' and resid 164 through 168 removed outlier: 3.645A pdb=" N ILE z 168 " --> pdb=" O PRO z 165 " (cutoff:3.500A) Processing helix chain 'z' and resid 189 through 197 removed outlier: 3.719A pdb=" N GLN z 196 " --> pdb=" O ILE z 192 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN z 197 " --> pdb=" O ASN z 193 " (cutoff:3.500A) Processing helix chain 'z' and resid 199 through 208 Processing sheet with id=AA1, first strand: chain 'A' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER A 73 " --> pdb=" O ASP A 85 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ASP A 85 " --> pdb=" O SER A 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE A 84 " --> pdb=" O ASN A 148 " (cutoff:3.500A) removed outlier: 5.930A pdb=" N THR A 147 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN A 121 " --> pdb=" O THR A 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY A 149 " --> pdb=" O GLN A 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY A 120 " --> pdb=" O LEU A 103 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N LEU A 103 " --> pdb=" O GLY A 120 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU A 102 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL A 24 " --> pdb=" O LEU A 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET A 104 " --> pdb=" O LEU A 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU A 22 " --> pdb=" O MET A 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR A 20 " --> pdb=" O PRO A 106 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 165 through 167 Processing sheet with id=AA3, first strand: chain 'A' and resid 342 through 345 Processing sheet with id=AA4, first strand: chain 'A' and resid 301 through 303 Processing sheet with id=AA5, first strand: chain 'B' and resid 15 through 24 removed outlier: 5.021A pdb=" N SER B 73 " --> pdb=" O ASP B 85 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N ASP B 85 " --> pdb=" O SER B 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE B 84 " --> pdb=" O ASN B 148 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N THR B 147 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN B 121 " --> pdb=" O THR B 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY B 149 " --> pdb=" O GLN B 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY B 120 " --> pdb=" O LEU B 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU B 103 " --> pdb=" O GLY B 120 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU B 102 " --> pdb=" O VAL B 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL B 24 " --> pdb=" O LEU B 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET B 104 " --> pdb=" O LEU B 22 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU B 22 " --> pdb=" O MET B 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR B 20 " --> pdb=" O PRO B 106 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 165 through 167 Processing sheet with id=AA7, first strand: chain 'B' and resid 301 through 303 Processing sheet with id=AA8, first strand: chain 'C' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER C 73 " --> pdb=" O ASP C 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP C 85 " --> pdb=" O SER C 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE C 84 " --> pdb=" O ASN C 148 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASN C 148 " --> pdb=" O ILE C 84 " (cutoff:3.500A) removed outlier: 5.930A pdb=" N THR C 147 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASN C 121 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY C 149 " --> pdb=" O GLN C 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY C 120 " --> pdb=" O LEU C 103 " (cutoff:3.500A) removed outlier: 5.579A pdb=" N LEU C 103 " --> pdb=" O GLY C 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU C 102 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL C 24 " --> pdb=" O LEU C 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET C 104 " --> pdb=" O LEU C 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU C 22 " --> pdb=" O MET C 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR C 20 " --> pdb=" O PRO C 106 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 165 through 167 Processing sheet with id=AB1, first strand: chain 'C' and resid 301 through 303 Processing sheet with id=AB2, first strand: chain 'D' and resid 15 through 24 removed outlier: 5.019A pdb=" N SER D 73 " --> pdb=" O ASP D 85 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N ASP D 85 " --> pdb=" O SER D 73 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N ILE D 84 " --> pdb=" O ASN D 148 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASN D 148 " --> pdb=" O ILE D 84 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR D 147 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASN D 121 " --> pdb=" O THR D 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY D 149 " --> pdb=" O GLN D 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY D 120 " --> pdb=" O LEU D 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU D 103 " --> pdb=" O GLY D 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU D 102 " --> pdb=" O VAL D 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL D 24 " --> pdb=" O LEU D 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET D 104 " --> pdb=" O LEU D 22 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU D 22 " --> pdb=" O MET D 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR D 20 " --> pdb=" O PRO D 106 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 165 through 167 Processing sheet with id=AB4, first strand: chain 'D' and resid 301 through 303 Processing sheet with id=AB5, first strand: chain 'E' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER E 73 " --> pdb=" O ASP E 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP E 85 " --> pdb=" O SER E 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE E 84 " --> pdb=" O ASN E 148 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASN E 148 " --> pdb=" O ILE E 84 " (cutoff:3.500A) removed outlier: 5.930A pdb=" N THR E 147 " --> pdb=" O ASN E 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN E 121 " --> pdb=" O THR E 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY E 149 " --> pdb=" O GLN E 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY E 120 " --> pdb=" O LEU E 103 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LEU E 103 " --> pdb=" O GLY E 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU E 102 " --> pdb=" O VAL E 24 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL E 24 " --> pdb=" O LEU E 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET E 104 " --> pdb=" O LEU E 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU E 22 " --> pdb=" O MET E 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR E 20 " --> pdb=" O PRO E 106 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 165 through 167 Processing sheet with id=AB7, first strand: chain 'E' and resid 301 through 303 Processing sheet with id=AB8, first strand: chain 'F' and resid 15 through 24 removed outlier: 5.021A pdb=" N SER F 73 " --> pdb=" O ASP F 85 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N ASP F 85 " --> pdb=" O SER F 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE F 84 " --> pdb=" O ASN F 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR F 147 " --> pdb=" O ASN F 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN F 121 " --> pdb=" O THR F 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY F 149 " --> pdb=" O GLN F 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY F 120 " --> pdb=" O LEU F 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU F 103 " --> pdb=" O GLY F 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU F 102 " --> pdb=" O VAL F 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL F 24 " --> pdb=" O LEU F 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET F 104 " --> pdb=" O LEU F 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU F 22 " --> pdb=" O MET F 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR F 20 " --> pdb=" O PRO F 106 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 165 through 167 Processing sheet with id=AC1, first strand: chain 'F' and resid 301 through 303 Processing sheet with id=AC2, first strand: chain 'G' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER G 73 " --> pdb=" O ASP G 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP G 85 " --> pdb=" O SER G 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE G 84 " --> pdb=" O ASN G 148 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN G 148 " --> pdb=" O ILE G 84 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N THR G 147 " --> pdb=" O ASN G 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN G 121 " --> pdb=" O THR G 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY G 149 " --> pdb=" O GLN G 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY G 120 " --> pdb=" O LEU G 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU G 103 " --> pdb=" O GLY G 120 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N LEU G 102 " --> pdb=" O VAL G 24 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N VAL G 24 " --> pdb=" O LEU G 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET G 104 " --> pdb=" O LEU G 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU G 22 " --> pdb=" O MET G 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR G 20 " --> pdb=" O PRO G 106 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 165 through 167 Processing sheet with id=AC4, first strand: chain 'G' and resid 301 through 303 Processing sheet with id=AC5, first strand: chain 'H' and resid 15 through 24 removed outlier: 5.019A pdb=" N SER H 73 " --> pdb=" O ASP H 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP H 85 " --> pdb=" O SER H 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE H 84 " --> pdb=" O ASN H 148 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N THR H 147 " --> pdb=" O ASN H 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN H 121 " --> pdb=" O THR H 147 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N GLY H 149 " --> pdb=" O GLN H 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY H 120 " --> pdb=" O LEU H 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU H 103 " --> pdb=" O GLY H 120 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU H 102 " --> pdb=" O VAL H 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL H 24 " --> pdb=" O LEU H 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET H 104 " --> pdb=" O LEU H 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU H 22 " --> pdb=" O MET H 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR H 20 " --> pdb=" O PRO H 106 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 165 through 167 Processing sheet with id=AC7, first strand: chain 'H' and resid 301 through 303 Processing sheet with id=AC8, first strand: chain 'I' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER I 73 " --> pdb=" O ASP I 85 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ASP I 85 " --> pdb=" O SER I 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE I 84 " --> pdb=" O ASN I 148 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N THR I 147 " --> pdb=" O ASN I 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN I 121 " --> pdb=" O THR I 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY I 149 " --> pdb=" O GLN I 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY I 120 " --> pdb=" O LEU I 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU I 103 " --> pdb=" O GLY I 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU I 102 " --> pdb=" O VAL I 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL I 24 " --> pdb=" O LEU I 102 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N MET I 104 " --> pdb=" O LEU I 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU I 22 " --> pdb=" O MET I 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR I 20 " --> pdb=" O PRO I 106 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 165 through 167 Processing sheet with id=AD1, first strand: chain 'I' and resid 301 through 303 Processing sheet with id=AD2, first strand: chain 'J' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER J 73 " --> pdb=" O ASP J 85 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N ASP J 85 " --> pdb=" O SER J 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE J 84 " --> pdb=" O ASN J 148 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN J 148 " --> pdb=" O ILE J 84 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N THR J 147 " --> pdb=" O ASN J 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN J 121 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N GLY J 149 " --> pdb=" O GLN J 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY J 120 " --> pdb=" O LEU J 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU J 103 " --> pdb=" O GLY J 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU J 102 " --> pdb=" O VAL J 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL J 24 " --> pdb=" O LEU J 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET J 104 " --> pdb=" O LEU J 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU J 22 " --> pdb=" O MET J 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR J 20 " --> pdb=" O PRO J 106 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 165 through 167 Processing sheet with id=AD4, first strand: chain 'J' and resid 301 through 303 Processing sheet with id=AD5, first strand: chain 'K' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER K 73 " --> pdb=" O ASP K 85 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N ASP K 85 " --> pdb=" O SER K 73 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N ILE K 84 " --> pdb=" O ASN K 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR K 147 " --> pdb=" O ASN K 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN K 121 " --> pdb=" O THR K 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY K 149 " --> pdb=" O GLN K 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY K 120 " --> pdb=" O LEU K 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU K 103 " --> pdb=" O GLY K 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU K 102 " --> pdb=" O VAL K 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL K 24 " --> pdb=" O LEU K 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET K 104 " --> pdb=" O LEU K 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU K 22 " --> pdb=" O MET K 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR K 20 " --> pdb=" O PRO K 106 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'K' and resid 165 through 167 Processing sheet with id=AD7, first strand: chain 'K' and resid 301 through 303 removed outlier: 3.501A pdb=" N ALA K 255 " --> pdb=" O MET L 245 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'L' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER L 73 " --> pdb=" O ASP L 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP L 85 " --> pdb=" O SER L 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE L 84 " --> pdb=" O ASN L 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR L 147 " --> pdb=" O ASN L 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN L 121 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY L 149 " --> pdb=" O GLN L 119 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N GLY L 120 " --> pdb=" O LEU L 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU L 103 " --> pdb=" O GLY L 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU L 102 " --> pdb=" O VAL L 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL L 24 " --> pdb=" O LEU L 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET L 104 " --> pdb=" O LEU L 22 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU L 22 " --> pdb=" O MET L 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR L 20 " --> pdb=" O PRO L 106 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'L' and resid 165 through 167 Processing sheet with id=AE1, first strand: chain 'L' and resid 301 through 303 Processing sheet with id=AE2, first strand: chain 'M' and resid 15 through 24 removed outlier: 5.018A pdb=" N SER M 73 " --> pdb=" O ASP M 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP M 85 " --> pdb=" O SER M 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE M 84 " --> pdb=" O ASN M 148 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN M 148 " --> pdb=" O ILE M 84 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N THR M 147 " --> pdb=" O ASN M 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN M 121 " --> pdb=" O THR M 147 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N GLY M 149 " --> pdb=" O GLN M 119 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N GLY M 120 " --> pdb=" O LEU M 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU M 103 " --> pdb=" O GLY M 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU M 102 " --> pdb=" O VAL M 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL M 24 " --> pdb=" O LEU M 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET M 104 " --> pdb=" O LEU M 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU M 22 " --> pdb=" O MET M 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR M 20 " --> pdb=" O PRO M 106 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'M' and resid 165 through 167 Processing sheet with id=AE4, first strand: chain 'M' and resid 301 through 303 Processing sheet with id=AE5, first strand: chain 'N' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER N 73 " --> pdb=" O ASP N 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP N 85 " --> pdb=" O SER N 73 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N ILE N 84 " --> pdb=" O ASN N 148 " (cutoff:3.500A) removed outlier: 5.930A pdb=" N THR N 147 " --> pdb=" O ASN N 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN N 121 " --> pdb=" O THR N 147 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N GLY N 149 " --> pdb=" O GLN N 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY N 120 " --> pdb=" O LEU N 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU N 103 " --> pdb=" O GLY N 120 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU N 102 " --> pdb=" O VAL N 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL N 24 " --> pdb=" O LEU N 102 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N MET N 104 " --> pdb=" O LEU N 22 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU N 22 " --> pdb=" O MET N 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR N 20 " --> pdb=" O PRO N 106 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'N' and resid 165 through 167 Processing sheet with id=AE7, first strand: chain 'N' and resid 301 through 303 Processing sheet with id=AE8, first strand: chain 'O' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER O 73 " --> pdb=" O ASP O 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP O 85 " --> pdb=" O SER O 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE O 84 " --> pdb=" O ASN O 148 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N THR O 147 " --> pdb=" O ASN O 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN O 121 " --> pdb=" O THR O 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY O 149 " --> pdb=" O GLN O 119 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N GLY O 120 " --> pdb=" O LEU O 103 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LEU O 103 " --> pdb=" O GLY O 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU O 102 " --> pdb=" O VAL O 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL O 24 " --> pdb=" O LEU O 102 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N MET O 104 " --> pdb=" O LEU O 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU O 22 " --> pdb=" O MET O 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR O 20 " --> pdb=" O PRO O 106 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'O' and resid 165 through 167 Processing sheet with id=AF1, first strand: chain 'O' and resid 301 through 303 Processing sheet with id=AF2, first strand: chain 'P' and resid 15 through 24 removed outlier: 5.019A pdb=" N SER P 73 " --> pdb=" O ASP P 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP P 85 " --> pdb=" O SER P 73 " (cutoff:3.500A) removed outlier: 5.727A pdb=" N ILE P 84 " --> pdb=" O ASN P 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR P 147 " --> pdb=" O ASN P 121 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASN P 121 " --> pdb=" O THR P 147 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N GLY P 149 " --> pdb=" O GLN P 119 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N GLY P 120 " --> pdb=" O LEU P 103 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N LEU P 103 " --> pdb=" O GLY P 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU P 102 " --> pdb=" O VAL P 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL P 24 " --> pdb=" O LEU P 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET P 104 " --> pdb=" O LEU P 22 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU P 22 " --> pdb=" O MET P 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR P 20 " --> pdb=" O PRO P 106 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'P' and resid 165 through 167 Processing sheet with id=AF4, first strand: chain 'P' and resid 301 through 303 Processing sheet with id=AF5, first strand: chain 'Q' and resid 15 through 24 removed outlier: 5.019A pdb=" N SER Q 73 " --> pdb=" O ASP Q 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP Q 85 " --> pdb=" O SER Q 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE Q 84 " --> pdb=" O ASN Q 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR Q 147 " --> pdb=" O ASN Q 121 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASN Q 121 " --> pdb=" O THR Q 147 " (cutoff:3.500A) removed outlier: 5.651A pdb=" N GLY Q 149 " --> pdb=" O GLN Q 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY Q 120 " --> pdb=" O LEU Q 103 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LEU Q 103 " --> pdb=" O GLY Q 120 " (cutoff:3.500A) removed outlier: 5.974A pdb=" N LEU Q 102 " --> pdb=" O VAL Q 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL Q 24 " --> pdb=" O LEU Q 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET Q 104 " --> pdb=" O LEU Q 22 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU Q 22 " --> pdb=" O MET Q 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR Q 20 " --> pdb=" O PRO Q 106 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'Q' and resid 165 through 167 Processing sheet with id=AF7, first strand: chain 'Q' and resid 301 through 303 Processing sheet with id=AF8, first strand: chain 'R' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER R 73 " --> pdb=" O ASP R 85 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ASP R 85 " --> pdb=" O SER R 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE R 84 " --> pdb=" O ASN R 148 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N THR R 147 " --> pdb=" O ASN R 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN R 121 " --> pdb=" O THR R 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY R 149 " --> pdb=" O GLN R 119 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N GLY R 120 " --> pdb=" O LEU R 103 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LEU R 103 " --> pdb=" O GLY R 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU R 102 " --> pdb=" O VAL R 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL R 24 " --> pdb=" O LEU R 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET R 104 " --> pdb=" O LEU R 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU R 22 " --> pdb=" O MET R 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR R 20 " --> pdb=" O PRO R 106 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'R' and resid 165 through 167 Processing sheet with id=AG1, first strand: chain 'R' and resid 301 through 303 Processing sheet with id=AG2, first strand: chain 'S' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER S 73 " --> pdb=" O ASP S 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP S 85 " --> pdb=" O SER S 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE S 84 " --> pdb=" O ASN S 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR S 147 " --> pdb=" O ASN S 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN S 121 " --> pdb=" O THR S 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY S 149 " --> pdb=" O GLN S 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY S 120 " --> pdb=" O LEU S 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU S 103 " --> pdb=" O GLY S 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU S 102 " --> pdb=" O VAL S 24 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL S 24 " --> pdb=" O LEU S 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET S 104 " --> pdb=" O LEU S 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU S 22 " --> pdb=" O MET S 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR S 20 " --> pdb=" O PRO S 106 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'S' and resid 165 through 167 Processing sheet with id=AG4, first strand: chain 'S' and resid 301 through 303 Processing sheet with id=AG5, first strand: chain 'T' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER T 73 " --> pdb=" O ASP T 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP T 85 " --> pdb=" O SER T 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE T 84 " --> pdb=" O ASN T 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR T 147 " --> pdb=" O ASN T 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN T 121 " --> pdb=" O THR T 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY T 149 " --> pdb=" O GLN T 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY T 120 " --> pdb=" O LEU T 103 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LEU T 103 " --> pdb=" O GLY T 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU T 102 " --> pdb=" O VAL T 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL T 24 " --> pdb=" O LEU T 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET T 104 " --> pdb=" O LEU T 22 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N LEU T 22 " --> pdb=" O MET T 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR T 20 " --> pdb=" O PRO T 106 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'T' and resid 165 through 167 Processing sheet with id=AG7, first strand: chain 'T' and resid 301 through 303 Processing sheet with id=AG8, first strand: chain 'U' and resid 15 through 24 removed outlier: 5.021A pdb=" N SER U 73 " --> pdb=" O ASP U 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP U 85 " --> pdb=" O SER U 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE U 84 " --> pdb=" O ASN U 148 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN U 148 " --> pdb=" O ILE U 84 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR U 147 " --> pdb=" O ASN U 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN U 121 " --> pdb=" O THR U 147 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N GLY U 149 " --> pdb=" O GLN U 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY U 120 " --> pdb=" O LEU U 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU U 103 " --> pdb=" O GLY U 120 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU U 102 " --> pdb=" O VAL U 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL U 24 " --> pdb=" O LEU U 102 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N MET U 104 " --> pdb=" O LEU U 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU U 22 " --> pdb=" O MET U 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR U 20 " --> pdb=" O PRO U 106 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'U' and resid 165 through 167 Processing sheet with id=AH1, first strand: chain 'U' and resid 301 through 303 Processing sheet with id=AH2, first strand: chain 'V' and resid 15 through 24 removed outlier: 5.018A pdb=" N SER V 73 " --> pdb=" O ASP V 85 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ASP V 85 " --> pdb=" O SER V 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE V 84 " --> pdb=" O ASN V 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR V 147 " --> pdb=" O ASN V 121 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASN V 121 " --> pdb=" O THR V 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY V 149 " --> pdb=" O GLN V 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY V 120 " --> pdb=" O LEU V 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU V 103 " --> pdb=" O GLY V 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU V 102 " --> pdb=" O VAL V 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL V 24 " --> pdb=" O LEU V 102 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N MET V 104 " --> pdb=" O LEU V 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU V 22 " --> pdb=" O MET V 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR V 20 " --> pdb=" O PRO V 106 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 165 through 167 Processing sheet with id=AH4, first strand: chain 'V' and resid 301 through 303 Processing sheet with id=AH5, first strand: chain 'W' and resid 15 through 24 removed outlier: 5.019A pdb=" N SER W 73 " --> pdb=" O ASP W 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP W 85 " --> pdb=" O SER W 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE W 84 " --> pdb=" O ASN W 148 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASN W 148 " --> pdb=" O ILE W 84 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N THR W 147 " --> pdb=" O ASN W 121 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N ASN W 121 " --> pdb=" O THR W 147 " (cutoff:3.500A) removed outlier: 5.653A pdb=" N GLY W 149 " --> pdb=" O GLN W 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY W 120 " --> pdb=" O LEU W 103 " (cutoff:3.500A) removed outlier: 5.580A pdb=" N LEU W 103 " --> pdb=" O GLY W 120 " (cutoff:3.500A) removed outlier: 5.972A pdb=" N LEU W 102 " --> pdb=" O VAL W 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL W 24 " --> pdb=" O LEU W 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET W 104 " --> pdb=" O LEU W 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU W 22 " --> pdb=" O MET W 104 " (cutoff:3.500A) removed outlier: 4.868A pdb=" N TYR W 20 " --> pdb=" O PRO W 106 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'W' and resid 165 through 167 Processing sheet with id=AH7, first strand: chain 'W' and resid 301 through 303 Processing sheet with id=AH8, first strand: chain 'X' and resid 15 through 24 removed outlier: 5.018A pdb=" N SER X 73 " --> pdb=" O ASP X 85 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N ASP X 85 " --> pdb=" O SER X 73 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N ILE X 84 " --> pdb=" O ASN X 148 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN X 148 " --> pdb=" O ILE X 84 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR X 147 " --> pdb=" O ASN X 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN X 121 " --> pdb=" O THR X 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY X 149 " --> pdb=" O GLN X 119 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N GLY X 120 " --> pdb=" O LEU X 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU X 103 " --> pdb=" O GLY X 120 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N LEU X 102 " --> pdb=" O VAL X 24 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N VAL X 24 " --> pdb=" O LEU X 102 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N MET X 104 " --> pdb=" O LEU X 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU X 22 " --> pdb=" O MET X 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR X 20 " --> pdb=" O PRO X 106 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 165 through 167 Processing sheet with id=AI1, first strand: chain 'X' and resid 301 through 303 Processing sheet with id=AI2, first strand: chain 'Y' and resid 15 through 24 removed outlier: 5.019A pdb=" N SER Y 73 " --> pdb=" O ASP Y 85 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N ASP Y 85 " --> pdb=" O SER Y 73 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N ILE Y 84 " --> pdb=" O ASN Y 148 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR Y 147 " --> pdb=" O ASN Y 121 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ASN Y 121 " --> pdb=" O THR Y 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY Y 149 " --> pdb=" O GLN Y 119 " (cutoff:3.500A) removed outlier: 5.861A pdb=" N GLY Y 120 " --> pdb=" O LEU Y 103 " (cutoff:3.500A) removed outlier: 5.582A pdb=" N LEU Y 103 " --> pdb=" O GLY Y 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU Y 102 " --> pdb=" O VAL Y 24 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N VAL Y 24 " --> pdb=" O LEU Y 102 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N MET Y 104 " --> pdb=" O LEU Y 22 " (cutoff:3.500A) removed outlier: 6.305A pdb=" N LEU Y 22 " --> pdb=" O MET Y 104 " (cutoff:3.500A) removed outlier: 4.867A pdb=" N TYR Y 20 " --> pdb=" O PRO Y 106 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Y' and resid 165 through 167 Processing sheet with id=AI4, first strand: chain 'Y' and resid 301 through 303 Processing sheet with id=AI5, first strand: chain 'Z' and resid 15 through 24 removed outlier: 5.020A pdb=" N SER Z 73 " --> pdb=" O ASP Z 85 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ASP Z 85 " --> pdb=" O SER Z 73 " (cutoff:3.500A) removed outlier: 5.728A pdb=" N ILE Z 84 " --> pdb=" O ASN Z 148 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASN Z 148 " --> pdb=" O ILE Z 84 " (cutoff:3.500A) removed outlier: 5.929A pdb=" N THR Z 147 " --> pdb=" O ASN Z 121 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N ASN Z 121 " --> pdb=" O THR Z 147 " (cutoff:3.500A) removed outlier: 5.652A pdb=" N GLY Z 149 " --> pdb=" O GLN Z 119 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N GLY Z 120 " --> pdb=" O LEU Z 103 " (cutoff:3.500A) removed outlier: 5.581A pdb=" N LEU Z 103 " --> pdb=" O GLY Z 120 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N LEU Z 102 " --> pdb=" O VAL Z 24 " (cutoff:3.500A) removed outlier: 6.675A pdb=" N VAL Z 24 " --> pdb=" O LEU Z 102 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N MET Z 104 " --> pdb=" O LEU Z 22 " (cutoff:3.500A) removed outlier: 6.304A pdb=" N LEU Z 22 " --> pdb=" O MET Z 104 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N TYR Z 20 " --> pdb=" O PRO Z 106 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'Z' and resid 165 through 167 Processing sheet with id=AI7, first strand: chain 'a' and resid 140 through 150 removed outlier: 3.567A pdb=" N ILE a 184 " --> pdb=" O GLN b 147 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN b 133 " --> pdb=" O HIS b 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL b 143 " --> pdb=" O VAL b 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL b 131 " --> pdb=" O VAL b 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU b 145 " --> pdb=" O VAL b 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL b 129 " --> pdb=" O GLU b 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN b 147 " --> pdb=" O LEU b 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU b 127 " --> pdb=" O GLN b 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA b 149 " --> pdb=" O GLY b 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY b 125 " --> pdb=" O ALA b 149 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N GLU b 104 " --> pdb=" O ASP a 86 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N SER b 106 " --> pdb=" O GLY a 84 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N GLY a 84 " --> pdb=" O SER b 106 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY b 116 " --> pdb=" O ASN a 74 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASN a 74 " --> pdb=" O GLY b 116 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N THR b 122 " --> pdb=" O SER a 68 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER a 68 " --> pdb=" O THR b 122 " (cutoff:3.500A) removed outlier: 4.800A pdb=" N THR b 126 " --> pdb=" O ASN a 64 " (cutoff:3.500A) removed outlier: 6.922A pdb=" N ASN a 64 " --> pdb=" O THR b 126 " (cutoff:3.500A) removed outlier: 10.534A pdb=" N THR b 128 " --> pdb=" O GLN a 62 " (cutoff:3.500A) removed outlier: 14.289A pdb=" N GLN a 62 " --> pdb=" O THR b 128 " (cutoff:3.500A) removed outlier: 18.475A pdb=" N THR b 130 " --> pdb=" O VAL a 60 " (cutoff:3.500A) removed outlier: 22.381A pdb=" N VAL a 60 " --> pdb=" O THR b 130 " (cutoff:3.500A) removed outlier: 25.244A pdb=" N ASP b 132 " --> pdb=" O THR a 58 " (cutoff:3.500A) removed outlier: 29.531A pdb=" N THR a 58 " --> pdb=" O ASP b 132 " (cutoff:3.500A) removed outlier: 31.488A pdb=" N VAL b 134 " --> pdb=" O THR a 56 " (cutoff:3.500A) removed outlier: 35.197A pdb=" N THR a 56 " --> pdb=" O VAL b 134 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'b' and resid 140 through 150 removed outlier: 3.591A pdb=" N ILE b 184 " --> pdb=" O GLN c 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN c 133 " --> pdb=" O HIS c 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL c 143 " --> pdb=" O VAL c 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL c 131 " --> pdb=" O VAL c 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU c 145 " --> pdb=" O VAL c 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL c 129 " --> pdb=" O GLU c 145 " (cutoff:3.500A) removed outlier: 11.979A pdb=" N GLN c 147 " --> pdb=" O LEU c 127 " (cutoff:3.500A) removed outlier: 12.358A pdb=" N LEU c 127 " --> pdb=" O GLN c 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA c 149 " --> pdb=" O GLY c 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY c 125 " --> pdb=" O ALA c 149 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N GLU c 104 " --> pdb=" O ASP b 86 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N SER c 106 " --> pdb=" O GLY b 84 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY c 116 " --> pdb=" O ASN b 74 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR c 122 " --> pdb=" O SER b 68 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N THR c 126 " --> pdb=" O ASN b 64 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ASN b 64 " --> pdb=" O THR c 126 " (cutoff:3.500A) removed outlier: 10.507A pdb=" N THR c 128 " --> pdb=" O GLN b 62 " (cutoff:3.500A) removed outlier: 14.268A pdb=" N GLN b 62 " --> pdb=" O THR c 128 " (cutoff:3.500A) removed outlier: 18.458A pdb=" N THR c 130 " --> pdb=" O VAL b 60 " (cutoff:3.500A) removed outlier: 22.369A pdb=" N VAL b 60 " --> pdb=" O THR c 130 " (cutoff:3.500A) removed outlier: 25.239A pdb=" N ASP c 132 " --> pdb=" O THR b 58 " (cutoff:3.500A) removed outlier: 29.527A pdb=" N THR b 58 " --> pdb=" O ASP c 132 " (cutoff:3.500A) removed outlier: 31.490A pdb=" N VAL c 134 " --> pdb=" O THR b 56 " (cutoff:3.500A) removed outlier: 35.201A pdb=" N THR b 56 " --> pdb=" O VAL c 134 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'c' and resid 140 through 150 removed outlier: 3.578A pdb=" N ILE c 184 " --> pdb=" O GLN d 147 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N GLN d 133 " --> pdb=" O HIS d 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL d 143 " --> pdb=" O VAL d 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL d 131 " --> pdb=" O VAL d 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU d 145 " --> pdb=" O VAL d 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL d 129 " --> pdb=" O GLU d 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN d 147 " --> pdb=" O LEU d 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU d 127 " --> pdb=" O GLN d 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA d 149 " --> pdb=" O GLY d 125 " (cutoff:3.500A) removed outlier: 19.410A pdb=" N GLY d 125 " --> pdb=" O ALA d 149 " (cutoff:3.500A) removed outlier: 6.285A pdb=" N GLU d 104 " --> pdb=" O ASP c 86 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N SER d 106 " --> pdb=" O GLY c 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY d 116 " --> pdb=" O ASN c 74 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN c 74 " --> pdb=" O GLY d 116 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N THR d 122 " --> pdb=" O SER c 68 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER c 68 " --> pdb=" O THR d 122 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N THR d 126 " --> pdb=" O ASN c 64 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ASN c 64 " --> pdb=" O THR d 126 " (cutoff:3.500A) removed outlier: 10.525A pdb=" N THR d 128 " --> pdb=" O GLN c 62 " (cutoff:3.500A) removed outlier: 14.282A pdb=" N GLN c 62 " --> pdb=" O THR d 128 " (cutoff:3.500A) removed outlier: 18.471A pdb=" N THR d 130 " --> pdb=" O VAL c 60 " (cutoff:3.500A) removed outlier: 22.380A pdb=" N VAL c 60 " --> pdb=" O THR d 130 " (cutoff:3.500A) removed outlier: 25.245A pdb=" N ASP d 132 " --> pdb=" O THR c 58 " (cutoff:3.500A) removed outlier: 29.533A pdb=" N THR c 58 " --> pdb=" O ASP d 132 " (cutoff:3.500A) removed outlier: 31.493A pdb=" N VAL d 134 " --> pdb=" O THR c 56 " (cutoff:3.500A) removed outlier: 35.199A pdb=" N THR c 56 " --> pdb=" O VAL d 134 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'd' and resid 140 through 150 removed outlier: 3.576A pdb=" N ILE d 184 " --> pdb=" O GLN e 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN e 133 " --> pdb=" O HIS e 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL e 143 " --> pdb=" O VAL e 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL e 131 " --> pdb=" O VAL e 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU e 145 " --> pdb=" O VAL e 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL e 129 " --> pdb=" O GLU e 145 " (cutoff:3.500A) removed outlier: 11.977A pdb=" N GLN e 147 " --> pdb=" O LEU e 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU e 127 " --> pdb=" O GLN e 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA e 149 " --> pdb=" O GLY e 125 " (cutoff:3.500A) removed outlier: 19.412A pdb=" N GLY e 125 " --> pdb=" O ALA e 149 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N GLU e 104 " --> pdb=" O ASP d 86 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N SER e 106 " --> pdb=" O GLY d 84 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N THR e 122 " --> pdb=" O SER d 68 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N THR e 126 " --> pdb=" O ASN d 64 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N ASN d 64 " --> pdb=" O THR e 126 " (cutoff:3.500A) removed outlier: 10.483A pdb=" N THR e 128 " --> pdb=" O GLN d 62 " (cutoff:3.500A) removed outlier: 14.245A pdb=" N GLN d 62 " --> pdb=" O THR e 128 " (cutoff:3.500A) removed outlier: 18.434A pdb=" N THR e 130 " --> pdb=" O VAL d 60 " (cutoff:3.500A) removed outlier: 22.346A pdb=" N VAL d 60 " --> pdb=" O THR e 130 " (cutoff:3.500A) removed outlier: 25.215A pdb=" N ASP e 132 " --> pdb=" O THR d 58 " (cutoff:3.500A) removed outlier: 29.506A pdb=" N THR d 58 " --> pdb=" O ASP e 132 " (cutoff:3.500A) removed outlier: 31.470A pdb=" N VAL e 134 " --> pdb=" O THR d 56 " (cutoff:3.500A) removed outlier: 35.181A pdb=" N THR d 56 " --> pdb=" O VAL e 134 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'e' and resid 140 through 150 removed outlier: 3.606A pdb=" N ILE e 184 " --> pdb=" O GLN f 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN f 133 " --> pdb=" O HIS f 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL f 143 " --> pdb=" O VAL f 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL f 131 " --> pdb=" O VAL f 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU f 145 " --> pdb=" O VAL f 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL f 129 " --> pdb=" O GLU f 145 " (cutoff:3.500A) removed outlier: 11.977A pdb=" N GLN f 147 " --> pdb=" O LEU f 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU f 127 " --> pdb=" O GLN f 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA f 149 " --> pdb=" O GLY f 125 " (cutoff:3.500A) removed outlier: 19.412A pdb=" N GLY f 125 " --> pdb=" O ALA f 149 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N GLU f 104 " --> pdb=" O ASP e 86 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER f 106 " --> pdb=" O GLY e 84 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N GLY f 116 " --> pdb=" O ASN e 74 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN e 74 " --> pdb=" O GLY f 116 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N THR f 122 " --> pdb=" O SER e 68 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER e 68 " --> pdb=" O THR f 122 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N THR f 126 " --> pdb=" O ASN e 64 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N ASN e 64 " --> pdb=" O THR f 126 " (cutoff:3.500A) removed outlier: 10.543A pdb=" N THR f 128 " --> pdb=" O GLN e 62 " (cutoff:3.500A) removed outlier: 14.303A pdb=" N GLN e 62 " --> pdb=" O THR f 128 " (cutoff:3.500A) removed outlier: 18.492A pdb=" N THR f 130 " --> pdb=" O VAL e 60 " (cutoff:3.500A) removed outlier: 22.404A pdb=" N VAL e 60 " --> pdb=" O THR f 130 " (cutoff:3.500A) removed outlier: 25.274A pdb=" N ASP f 132 " --> pdb=" O THR e 58 " (cutoff:3.500A) removed outlier: 29.564A pdb=" N THR e 58 " --> pdb=" O ASP f 132 " (cutoff:3.500A) removed outlier: 31.527A pdb=" N VAL f 134 " --> pdb=" O THR e 56 " (cutoff:3.500A) removed outlier: 35.237A pdb=" N THR e 56 " --> pdb=" O VAL f 134 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'f' and resid 140 through 150 removed outlier: 3.581A pdb=" N ILE f 184 " --> pdb=" O GLN g 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN g 133 " --> pdb=" O HIS g 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL g 143 " --> pdb=" O VAL g 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL g 131 " --> pdb=" O VAL g 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU g 145 " --> pdb=" O VAL g 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL g 129 " --> pdb=" O GLU g 145 " (cutoff:3.500A) removed outlier: 11.976A pdb=" N GLN g 147 " --> pdb=" O LEU g 127 " (cutoff:3.500A) removed outlier: 12.358A pdb=" N LEU g 127 " --> pdb=" O GLN g 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA g 149 " --> pdb=" O GLY g 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY g 125 " --> pdb=" O ALA g 149 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N GLU g 104 " --> pdb=" O ASP f 86 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER g 106 " --> pdb=" O GLY f 84 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY g 116 " --> pdb=" O ASN f 74 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASN f 74 " --> pdb=" O GLY g 116 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR g 122 " --> pdb=" O SER f 68 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER f 68 " --> pdb=" O THR g 122 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N THR g 126 " --> pdb=" O ASN f 64 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N ASN f 64 " --> pdb=" O THR g 126 " (cutoff:3.500A) removed outlier: 10.531A pdb=" N THR g 128 " --> pdb=" O GLN f 62 " (cutoff:3.500A) removed outlier: 14.289A pdb=" N GLN f 62 " --> pdb=" O THR g 128 " (cutoff:3.500A) removed outlier: 18.478A pdb=" N THR g 130 " --> pdb=" O VAL f 60 " (cutoff:3.500A) removed outlier: 22.384A pdb=" N VAL f 60 " --> pdb=" O THR g 130 " (cutoff:3.500A) removed outlier: 25.250A pdb=" N ASP g 132 " --> pdb=" O THR f 58 " (cutoff:3.500A) removed outlier: 29.538A pdb=" N THR f 58 " --> pdb=" O ASP g 132 " (cutoff:3.500A) removed outlier: 31.500A pdb=" N VAL g 134 " --> pdb=" O THR f 56 " (cutoff:3.500A) removed outlier: 35.210A pdb=" N THR f 56 " --> pdb=" O VAL g 134 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'g' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 183 through 188 current: chain 'g' and resid 56 through 87 Processing sheet with id=AJ5, first strand: chain 'h' and resid 140 through 150 removed outlier: 3.571A pdb=" N ILE h 184 " --> pdb=" O GLN i 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN i 133 " --> pdb=" O HIS i 141 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL i 143 " --> pdb=" O VAL i 131 " (cutoff:3.500A) removed outlier: 5.351A pdb=" N VAL i 131 " --> pdb=" O VAL i 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU i 145 " --> pdb=" O VAL i 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL i 129 " --> pdb=" O GLU i 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN i 147 " --> pdb=" O LEU i 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU i 127 " --> pdb=" O GLN i 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA i 149 " --> pdb=" O GLY i 125 " (cutoff:3.500A) removed outlier: 19.412A pdb=" N GLY i 125 " --> pdb=" O ALA i 149 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N GLU i 104 " --> pdb=" O ASP h 86 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N SER i 106 " --> pdb=" O GLY h 84 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLY h 84 " --> pdb=" O SER i 106 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLY i 116 " --> pdb=" O ASN h 74 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN h 74 " --> pdb=" O GLY i 116 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR i 122 " --> pdb=" O SER h 68 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N SER h 68 " --> pdb=" O THR i 122 " (cutoff:3.500A) removed outlier: 4.786A pdb=" N THR i 126 " --> pdb=" O ASN h 64 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N ASN h 64 " --> pdb=" O THR i 126 " (cutoff:3.500A) removed outlier: 10.527A pdb=" N THR i 128 " --> pdb=" O GLN h 62 " (cutoff:3.500A) removed outlier: 14.283A pdb=" N GLN h 62 " --> pdb=" O THR i 128 " (cutoff:3.500A) removed outlier: 18.469A pdb=" N THR i 130 " --> pdb=" O VAL h 60 " (cutoff:3.500A) removed outlier: 22.376A pdb=" N VAL h 60 " --> pdb=" O THR i 130 " (cutoff:3.500A) removed outlier: 25.244A pdb=" N ASP i 132 " --> pdb=" O THR h 58 " (cutoff:3.500A) removed outlier: 29.529A pdb=" N THR h 58 " --> pdb=" O ASP i 132 " (cutoff:3.500A) removed outlier: 31.483A pdb=" N VAL i 134 " --> pdb=" O THR h 56 " (cutoff:3.500A) removed outlier: 35.187A pdb=" N THR h 56 " --> pdb=" O VAL i 134 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'i' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 183 through 188 current: chain 'i' and resid 56 through 87 Processing sheet with id=AJ7, first strand: chain 'j' and resid 140 through 150 removed outlier: 3.560A pdb=" N ILE j 184 " --> pdb=" O GLN k 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN k 133 " --> pdb=" O HIS k 141 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL k 143 " --> pdb=" O VAL k 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL k 131 " --> pdb=" O VAL k 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU k 145 " --> pdb=" O VAL k 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL k 129 " --> pdb=" O GLU k 145 " (cutoff:3.500A) removed outlier: 11.977A pdb=" N GLN k 147 " --> pdb=" O LEU k 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU k 127 " --> pdb=" O GLN k 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA k 149 " --> pdb=" O GLY k 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY k 125 " --> pdb=" O ALA k 149 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N GLU k 104 " --> pdb=" O ASP j 86 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER k 106 " --> pdb=" O GLY j 84 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY k 116 " --> pdb=" O ASN j 74 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ASN j 74 " --> pdb=" O GLY k 116 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR k 122 " --> pdb=" O SER j 68 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER j 68 " --> pdb=" O THR k 122 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N THR k 126 " --> pdb=" O ASN j 64 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ASN j 64 " --> pdb=" O THR k 126 " (cutoff:3.500A) removed outlier: 10.501A pdb=" N THR k 128 " --> pdb=" O GLN j 62 " (cutoff:3.500A) removed outlier: 14.261A pdb=" N GLN j 62 " --> pdb=" O THR k 128 " (cutoff:3.500A) removed outlier: 18.443A pdb=" N THR k 130 " --> pdb=" O VAL j 60 " (cutoff:3.500A) removed outlier: 22.351A pdb=" N VAL j 60 " --> pdb=" O THR k 130 " (cutoff:3.500A) removed outlier: 25.216A pdb=" N ASP k 132 " --> pdb=" O THR j 58 " (cutoff:3.500A) removed outlier: 29.504A pdb=" N THR j 58 " --> pdb=" O ASP k 132 " (cutoff:3.500A) removed outlier: 31.470A pdb=" N VAL k 134 " --> pdb=" O THR j 56 " (cutoff:3.500A) removed outlier: 35.183A pdb=" N THR j 56 " --> pdb=" O VAL k 134 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'k' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 183 through 188 current: chain 'k' and resid 56 through 87 Processing sheet with id=AJ9, first strand: chain 'l' and resid 140 through 150 removed outlier: 3.580A pdb=" N ILE l 184 " --> pdb=" O GLN m 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN m 133 " --> pdb=" O HIS m 141 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL m 143 " --> pdb=" O VAL m 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL m 131 " --> pdb=" O VAL m 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU m 145 " --> pdb=" O VAL m 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL m 129 " --> pdb=" O GLU m 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN m 147 " --> pdb=" O LEU m 127 " (cutoff:3.500A) removed outlier: 12.358A pdb=" N LEU m 127 " --> pdb=" O GLN m 147 " (cutoff:3.500A) removed outlier: 17.791A pdb=" N ALA m 149 " --> pdb=" O GLY m 125 " (cutoff:3.500A) removed outlier: 19.410A pdb=" N GLY m 125 " --> pdb=" O ALA m 149 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N GLU m 104 " --> pdb=" O ASP l 86 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N SER m 106 " --> pdb=" O GLY l 84 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY m 116 " --> pdb=" O ASN l 74 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR m 122 " --> pdb=" O SER l 68 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N THR m 126 " --> pdb=" O ASN l 64 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N ASN l 64 " --> pdb=" O THR m 126 " (cutoff:3.500A) removed outlier: 10.475A pdb=" N THR m 128 " --> pdb=" O GLN l 62 " (cutoff:3.500A) removed outlier: 14.237A pdb=" N GLN l 62 " --> pdb=" O THR m 128 " (cutoff:3.500A) removed outlier: 18.424A pdb=" N THR m 130 " --> pdb=" O VAL l 60 " (cutoff:3.500A) removed outlier: 22.338A pdb=" N VAL l 60 " --> pdb=" O THR m 130 " (cutoff:3.500A) removed outlier: 25.208A pdb=" N ASP m 132 " --> pdb=" O THR l 58 " (cutoff:3.500A) removed outlier: 29.497A pdb=" N THR l 58 " --> pdb=" O ASP m 132 " (cutoff:3.500A) removed outlier: 31.465A pdb=" N VAL m 134 " --> pdb=" O THR l 56 " (cutoff:3.500A) removed outlier: 35.177A pdb=" N THR l 56 " --> pdb=" O VAL m 134 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'm' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 183 through 188 current: chain 'm' and resid 56 through 87 Processing sheet with id=AK2, first strand: chain 'n' and resid 140 through 150 removed outlier: 3.594A pdb=" N ILE n 184 " --> pdb=" O GLN o 147 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN o 133 " --> pdb=" O HIS o 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL o 143 " --> pdb=" O VAL o 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL o 131 " --> pdb=" O VAL o 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU o 145 " --> pdb=" O VAL o 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL o 129 " --> pdb=" O GLU o 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN o 147 " --> pdb=" O LEU o 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU o 127 " --> pdb=" O GLN o 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA o 149 " --> pdb=" O GLY o 125 " (cutoff:3.500A) removed outlier: 19.410A pdb=" N GLY o 125 " --> pdb=" O ALA o 149 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N GLU o 104 " --> pdb=" O ASP n 86 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N SER o 106 " --> pdb=" O GLY n 84 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY o 116 " --> pdb=" O ASN n 74 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N THR o 122 " --> pdb=" O SER n 68 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N THR o 126 " --> pdb=" O ASN n 64 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ASN n 64 " --> pdb=" O THR o 126 " (cutoff:3.500A) removed outlier: 10.511A pdb=" N THR o 128 " --> pdb=" O GLN n 62 " (cutoff:3.500A) removed outlier: 14.269A pdb=" N GLN n 62 " --> pdb=" O THR o 128 " (cutoff:3.500A) removed outlier: 18.462A pdb=" N THR o 130 " --> pdb=" O VAL n 60 " (cutoff:3.500A) removed outlier: 22.374A pdb=" N VAL n 60 " --> pdb=" O THR o 130 " (cutoff:3.500A) removed outlier: 25.245A pdb=" N ASP o 132 " --> pdb=" O THR n 58 " (cutoff:3.500A) removed outlier: 29.532A pdb=" N THR n 58 " --> pdb=" O ASP o 132 " (cutoff:3.500A) removed outlier: 31.494A pdb=" N VAL o 134 " --> pdb=" O THR n 56 " (cutoff:3.500A) removed outlier: 35.202A pdb=" N THR n 56 " --> pdb=" O VAL o 134 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'o' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'o' and resid 183 through 188 current: chain 'o' and resid 56 through 87 Processing sheet with id=AK4, first strand: chain 'p' and resid 140 through 150 removed outlier: 3.583A pdb=" N ILE p 184 " --> pdb=" O GLN q 147 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN q 133 " --> pdb=" O HIS q 141 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N VAL q 143 " --> pdb=" O VAL q 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL q 131 " --> pdb=" O VAL q 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU q 145 " --> pdb=" O VAL q 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL q 129 " --> pdb=" O GLU q 145 " (cutoff:3.500A) removed outlier: 11.977A pdb=" N GLN q 147 " --> pdb=" O LEU q 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU q 127 " --> pdb=" O GLN q 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA q 149 " --> pdb=" O GLY q 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY q 125 " --> pdb=" O ALA q 149 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N GLU q 104 " --> pdb=" O ASP p 86 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N SER q 106 " --> pdb=" O GLY p 84 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY q 116 " --> pdb=" O ASN p 74 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR q 122 " --> pdb=" O SER p 68 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N THR q 126 " --> pdb=" O ASN p 64 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N ASN p 64 " --> pdb=" O THR q 126 " (cutoff:3.500A) removed outlier: 10.472A pdb=" N THR q 128 " --> pdb=" O GLN p 62 " (cutoff:3.500A) removed outlier: 14.234A pdb=" N GLN p 62 " --> pdb=" O THR q 128 " (cutoff:3.500A) removed outlier: 18.422A pdb=" N THR q 130 " --> pdb=" O VAL p 60 " (cutoff:3.500A) removed outlier: 22.334A pdb=" N VAL p 60 " --> pdb=" O THR q 130 " (cutoff:3.500A) removed outlier: 25.204A pdb=" N ASP q 132 " --> pdb=" O THR p 58 " (cutoff:3.500A) removed outlier: 29.495A pdb=" N THR p 58 " --> pdb=" O ASP q 132 " (cutoff:3.500A) removed outlier: 31.463A pdb=" N VAL q 134 " --> pdb=" O THR p 56 " (cutoff:3.500A) removed outlier: 35.176A pdb=" N THR p 56 " --> pdb=" O VAL q 134 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'q' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'q' and resid 183 through 188 current: chain 'q' and resid 56 through 87 Processing sheet with id=AK6, first strand: chain 'r' and resid 140 through 150 removed outlier: 3.570A pdb=" N ILE r 184 " --> pdb=" O GLN s 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN s 133 " --> pdb=" O HIS s 141 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL s 143 " --> pdb=" O VAL s 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL s 131 " --> pdb=" O VAL s 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU s 145 " --> pdb=" O VAL s 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL s 129 " --> pdb=" O GLU s 145 " (cutoff:3.500A) removed outlier: 11.977A pdb=" N GLN s 147 " --> pdb=" O LEU s 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU s 127 " --> pdb=" O GLN s 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA s 149 " --> pdb=" O GLY s 125 " (cutoff:3.500A) removed outlier: 19.412A pdb=" N GLY s 125 " --> pdb=" O ALA s 149 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N GLU s 104 " --> pdb=" O ASP r 86 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER s 106 " --> pdb=" O GLY r 84 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLY s 116 " --> pdb=" O ASN r 74 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN r 74 " --> pdb=" O GLY s 116 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N THR s 122 " --> pdb=" O SER r 68 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER r 68 " --> pdb=" O THR s 122 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N THR s 126 " --> pdb=" O ASN r 64 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N ASN r 64 " --> pdb=" O THR s 126 " (cutoff:3.500A) removed outlier: 10.481A pdb=" N THR s 128 " --> pdb=" O GLN r 62 " (cutoff:3.500A) removed outlier: 14.242A pdb=" N GLN r 62 " --> pdb=" O THR s 128 " (cutoff:3.500A) removed outlier: 18.429A pdb=" N THR s 130 " --> pdb=" O VAL r 60 " (cutoff:3.500A) removed outlier: 22.338A pdb=" N VAL r 60 " --> pdb=" O THR s 130 " (cutoff:3.500A) removed outlier: 25.206A pdb=" N ASP s 132 " --> pdb=" O THR r 58 " (cutoff:3.500A) removed outlier: 29.495A pdb=" N THR r 58 " --> pdb=" O ASP s 132 " (cutoff:3.500A) removed outlier: 31.465A pdb=" N VAL s 134 " --> pdb=" O THR r 56 " (cutoff:3.500A) removed outlier: 35.181A pdb=" N THR r 56 " --> pdb=" O VAL s 134 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 's' and resid 140 through 150 removed outlier: 3.562A pdb=" N ILE s 184 " --> pdb=" O GLN t 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN t 133 " --> pdb=" O HIS t 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL t 143 " --> pdb=" O VAL t 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL t 131 " --> pdb=" O VAL t 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU t 145 " --> pdb=" O VAL t 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL t 129 " --> pdb=" O GLU t 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN t 147 " --> pdb=" O LEU t 127 " (cutoff:3.500A) removed outlier: 12.358A pdb=" N LEU t 127 " --> pdb=" O GLN t 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA t 149 " --> pdb=" O GLY t 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY t 125 " --> pdb=" O ALA t 149 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N GLU t 104 " --> pdb=" O ASP s 86 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N SER t 106 " --> pdb=" O GLY s 84 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N GLY t 116 " --> pdb=" O ASN s 74 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N THR t 122 " --> pdb=" O SER s 68 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N THR t 126 " --> pdb=" O ASN s 64 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ASN s 64 " --> pdb=" O THR t 126 " (cutoff:3.500A) removed outlier: 10.510A pdb=" N THR t 128 " --> pdb=" O GLN s 62 " (cutoff:3.500A) removed outlier: 14.267A pdb=" N GLN s 62 " --> pdb=" O THR t 128 " (cutoff:3.500A) removed outlier: 18.455A pdb=" N THR t 130 " --> pdb=" O VAL s 60 " (cutoff:3.500A) removed outlier: 22.363A pdb=" N VAL s 60 " --> pdb=" O THR t 130 " (cutoff:3.500A) removed outlier: 25.231A pdb=" N ASP t 132 " --> pdb=" O THR s 58 " (cutoff:3.500A) removed outlier: 29.521A pdb=" N THR s 58 " --> pdb=" O ASP t 132 " (cutoff:3.500A) removed outlier: 31.475A pdb=" N VAL t 134 " --> pdb=" O THR s 56 " (cutoff:3.500A) removed outlier: 35.180A pdb=" N THR s 56 " --> pdb=" O VAL t 134 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 't' and resid 140 through 150 removed outlier: 3.614A pdb=" N ILE t 184 " --> pdb=" O GLN v 147 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN v 133 " --> pdb=" O HIS v 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL v 143 " --> pdb=" O VAL v 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL v 131 " --> pdb=" O VAL v 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU v 145 " --> pdb=" O VAL v 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL v 129 " --> pdb=" O GLU v 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN v 147 " --> pdb=" O LEU v 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU v 127 " --> pdb=" O GLN v 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA v 149 " --> pdb=" O GLY v 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY v 125 " --> pdb=" O ALA v 149 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU v 104 " --> pdb=" O ASP t 86 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N SER v 106 " --> pdb=" O GLY t 84 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N GLY v 116 " --> pdb=" O ASN t 74 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN t 74 " --> pdb=" O GLY v 116 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR v 122 " --> pdb=" O SER t 68 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER t 68 " --> pdb=" O THR v 122 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N THR v 126 " --> pdb=" O ASN t 64 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N ASN t 64 " --> pdb=" O THR v 126 " (cutoff:3.500A) removed outlier: 10.533A pdb=" N THR v 128 " --> pdb=" O GLN t 62 " (cutoff:3.500A) removed outlier: 14.292A pdb=" N GLN t 62 " --> pdb=" O THR v 128 " (cutoff:3.500A) removed outlier: 18.485A pdb=" N THR v 130 " --> pdb=" O VAL t 60 " (cutoff:3.500A) removed outlier: 22.397A pdb=" N VAL t 60 " --> pdb=" O THR v 130 " (cutoff:3.500A) removed outlier: 25.268A pdb=" N ASP v 132 " --> pdb=" O THR t 58 " (cutoff:3.500A) removed outlier: 29.557A pdb=" N THR t 58 " --> pdb=" O ASP v 132 " (cutoff:3.500A) removed outlier: 31.521A pdb=" N VAL v 134 " --> pdb=" O THR t 56 " (cutoff:3.500A) removed outlier: 35.230A pdb=" N THR t 56 " --> pdb=" O VAL v 134 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'u' and resid 140 through 150 removed outlier: 3.588A pdb=" N ILE u 184 " --> pdb=" O GLN z 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN z 133 " --> pdb=" O HIS z 141 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL z 143 " --> pdb=" O VAL z 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL z 131 " --> pdb=" O VAL z 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU z 145 " --> pdb=" O VAL z 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL z 129 " --> pdb=" O GLU z 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN z 147 " --> pdb=" O LEU z 127 " (cutoff:3.500A) removed outlier: 12.359A pdb=" N LEU z 127 " --> pdb=" O GLN z 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA z 149 " --> pdb=" O GLY z 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY z 125 " --> pdb=" O ALA z 149 " (cutoff:3.500A) removed outlier: 35.180A pdb=" N THR z 56 " --> pdb=" O VAL a 134 " (cutoff:3.500A) removed outlier: 31.472A pdb=" N VAL a 134 " --> pdb=" O THR z 56 " (cutoff:3.500A) removed outlier: 29.510A pdb=" N THR z 58 " --> pdb=" O ASP a 132 " (cutoff:3.500A) removed outlier: 25.220A pdb=" N ASP a 132 " --> pdb=" O THR z 58 " (cutoff:3.500A) removed outlier: 22.351A pdb=" N VAL z 60 " --> pdb=" O THR a 130 " (cutoff:3.500A) removed outlier: 18.441A pdb=" N THR a 130 " --> pdb=" O VAL z 60 " (cutoff:3.500A) removed outlier: 14.251A pdb=" N GLN z 62 " --> pdb=" O THR a 128 " (cutoff:3.500A) removed outlier: 10.490A pdb=" N THR a 128 " --> pdb=" O GLN z 62 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ASN z 64 " --> pdb=" O THR a 126 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N THR a 126 " --> pdb=" O ASN z 64 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR a 122 " --> pdb=" O SER z 68 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY a 116 " --> pdb=" O ASN z 74 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER a 106 " --> pdb=" O GLY z 84 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N GLU a 104 " --> pdb=" O ASP z 86 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'v' and resid 140 through 150 removed outlier: 3.596A pdb=" N ILE v 184 " --> pdb=" O GLN w 147 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN w 133 " --> pdb=" O HIS w 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL w 143 " --> pdb=" O VAL w 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL w 131 " --> pdb=" O VAL w 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU w 145 " --> pdb=" O VAL w 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL w 129 " --> pdb=" O GLU w 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN w 147 " --> pdb=" O LEU w 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU w 127 " --> pdb=" O GLN w 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA w 149 " --> pdb=" O GLY w 125 " (cutoff:3.500A) removed outlier: 19.412A pdb=" N GLY w 125 " --> pdb=" O ALA w 149 " (cutoff:3.500A) removed outlier: 6.252A pdb=" N GLU w 104 " --> pdb=" O ASP v 86 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N SER w 106 " --> pdb=" O GLY v 84 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY w 116 " --> pdb=" O ASN v 74 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N THR w 122 " --> pdb=" O SER v 68 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N THR w 126 " --> pdb=" O ASN v 64 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N ASN v 64 " --> pdb=" O THR w 126 " (cutoff:3.500A) removed outlier: 10.506A pdb=" N THR w 128 " --> pdb=" O GLN v 62 " (cutoff:3.500A) removed outlier: 14.266A pdb=" N GLN v 62 " --> pdb=" O THR w 128 " (cutoff:3.500A) removed outlier: 18.455A pdb=" N THR w 130 " --> pdb=" O VAL v 60 " (cutoff:3.500A) removed outlier: 22.368A pdb=" N VAL v 60 " --> pdb=" O THR w 130 " (cutoff:3.500A) removed outlier: 25.238A pdb=" N ASP w 132 " --> pdb=" O THR v 58 " (cutoff:3.500A) removed outlier: 29.526A pdb=" N THR v 58 " --> pdb=" O ASP w 132 " (cutoff:3.500A) removed outlier: 31.488A pdb=" N VAL w 134 " --> pdb=" O THR v 56 " (cutoff:3.500A) removed outlier: 35.199A pdb=" N THR v 56 " --> pdb=" O VAL w 134 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'w' and resid 140 through 150 WARNING: can't find start of bonding for strands! previous: chain 'w' and resid 183 through 188 current: chain 'w' and resid 56 through 87 Processing sheet with id=AL3, first strand: chain 'x' and resid 140 through 150 removed outlier: 3.547A pdb=" N ILE x 184 " --> pdb=" O GLN y 147 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N GLN y 133 " --> pdb=" O HIS y 141 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL y 143 " --> pdb=" O VAL y 131 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N VAL y 131 " --> pdb=" O VAL y 143 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N GLU y 145 " --> pdb=" O VAL y 129 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL y 129 " --> pdb=" O GLU y 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN y 147 " --> pdb=" O LEU y 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU y 127 " --> pdb=" O GLN y 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA y 149 " --> pdb=" O GLY y 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY y 125 " --> pdb=" O ALA y 149 " (cutoff:3.500A) removed outlier: 6.257A pdb=" N GLU y 104 " --> pdb=" O ASP x 86 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N SER y 106 " --> pdb=" O GLY x 84 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY y 116 " --> pdb=" O ASN x 74 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR y 122 " --> pdb=" O SER x 68 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N THR y 126 " --> pdb=" O ASN x 64 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N ASN x 64 " --> pdb=" O THR y 126 " (cutoff:3.500A) removed outlier: 10.487A pdb=" N THR y 128 " --> pdb=" O GLN x 62 " (cutoff:3.500A) removed outlier: 14.243A pdb=" N GLN x 62 " --> pdb=" O THR y 128 " (cutoff:3.500A) removed outlier: 18.430A pdb=" N THR y 130 " --> pdb=" O VAL x 60 " (cutoff:3.500A) removed outlier: 22.339A pdb=" N VAL x 60 " --> pdb=" O THR y 130 " (cutoff:3.500A) removed outlier: 25.206A pdb=" N ASP y 132 " --> pdb=" O THR x 58 " (cutoff:3.500A) removed outlier: 29.493A pdb=" N THR x 58 " --> pdb=" O ASP y 132 " (cutoff:3.500A) removed outlier: 31.456A pdb=" N VAL y 134 " --> pdb=" O THR x 56 " (cutoff:3.500A) removed outlier: 35.165A pdb=" N THR x 56 " --> pdb=" O VAL y 134 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'y' and resid 140 through 150 removed outlier: 9.254A pdb=" N ILE y 184 " --> pdb=" O GLU u 145 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N GLN u 147 " --> pdb=" O ILE y 184 " (cutoff:3.500A) removed outlier: 8.604A pdb=" N TYR y 186 " --> pdb=" O GLN u 147 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N ALA u 149 " --> pdb=" O TYR y 186 " (cutoff:3.500A) removed outlier: 8.217A pdb=" N GLY y 188 " --> pdb=" O ALA u 149 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N GLN u 133 " --> pdb=" O HIS u 141 " (cutoff:3.500A) removed outlier: 6.192A pdb=" N VAL u 143 " --> pdb=" O VAL u 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL u 131 " --> pdb=" O VAL u 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU u 145 " --> pdb=" O VAL u 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL u 129 " --> pdb=" O GLU u 145 " (cutoff:3.500A) removed outlier: 11.977A pdb=" N GLN u 147 " --> pdb=" O LEU u 127 " (cutoff:3.500A) removed outlier: 12.358A pdb=" N LEU u 127 " --> pdb=" O GLN u 147 " (cutoff:3.500A) removed outlier: 17.793A pdb=" N ALA u 149 " --> pdb=" O GLY u 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY u 125 " --> pdb=" O ALA u 149 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N GLU u 104 " --> pdb=" O ASP y 86 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER u 106 " --> pdb=" O GLY y 84 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR u 122 " --> pdb=" O SER y 68 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N THR u 126 " --> pdb=" O ASN y 64 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N ASN y 64 " --> pdb=" O THR u 126 " (cutoff:3.500A) removed outlier: 10.507A pdb=" N THR u 128 " --> pdb=" O GLN y 62 " (cutoff:3.500A) removed outlier: 14.267A pdb=" N GLN y 62 " --> pdb=" O THR u 128 " (cutoff:3.500A) removed outlier: 18.459A pdb=" N THR u 130 " --> pdb=" O VAL y 60 " (cutoff:3.500A) removed outlier: 22.369A pdb=" N VAL y 60 " --> pdb=" O THR u 130 " (cutoff:3.500A) removed outlier: 25.240A pdb=" N ASP u 132 " --> pdb=" O THR y 58 " (cutoff:3.500A) removed outlier: 29.529A pdb=" N THR y 58 " --> pdb=" O ASP u 132 " (cutoff:3.500A) removed outlier: 31.496A pdb=" N VAL u 134 " --> pdb=" O THR y 56 " (cutoff:3.500A) removed outlier: 35.208A pdb=" N THR y 56 " --> pdb=" O VAL u 134 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'z' and resid 140 through 150 removed outlier: 9.240A pdb=" N ILE z 184 " --> pdb=" O GLU a 145 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N GLN a 147 " --> pdb=" O ILE z 184 " (cutoff:3.500A) removed outlier: 8.590A pdb=" N TYR z 186 " --> pdb=" O GLN a 147 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ALA a 149 " --> pdb=" O TYR z 186 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N GLY z 188 " --> pdb=" O ALA a 149 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLN a 133 " --> pdb=" O HIS a 141 " (cutoff:3.500A) removed outlier: 6.193A pdb=" N VAL a 143 " --> pdb=" O VAL a 131 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N VAL a 131 " --> pdb=" O VAL a 143 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N GLU a 145 " --> pdb=" O VAL a 129 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N VAL a 129 " --> pdb=" O GLU a 145 " (cutoff:3.500A) removed outlier: 11.978A pdb=" N GLN a 147 " --> pdb=" O LEU a 127 " (cutoff:3.500A) removed outlier: 12.360A pdb=" N LEU a 127 " --> pdb=" O GLN a 147 " (cutoff:3.500A) removed outlier: 17.792A pdb=" N ALA a 149 " --> pdb=" O GLY a 125 " (cutoff:3.500A) removed outlier: 19.411A pdb=" N GLY a 125 " --> pdb=" O ALA a 149 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N GLU a 104 " --> pdb=" O ASP z 86 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER a 106 " --> pdb=" O GLY z 84 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY a 116 " --> pdb=" O ASN z 74 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR a 122 " --> pdb=" O SER z 68 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N THR a 126 " --> pdb=" O ASN z 64 " (cutoff:3.500A) removed outlier: 6.865A pdb=" N ASN z 64 " --> pdb=" O THR a 126 " (cutoff:3.500A) removed outlier: 10.490A pdb=" N THR a 128 " --> pdb=" O GLN z 62 " (cutoff:3.500A) removed outlier: 14.251A pdb=" N GLN z 62 " --> pdb=" O THR a 128 " (cutoff:3.500A) removed outlier: 18.441A pdb=" N THR a 130 " --> pdb=" O VAL z 60 " (cutoff:3.500A) removed outlier: 22.351A pdb=" N VAL z 60 " --> pdb=" O THR a 130 " (cutoff:3.500A) removed outlier: 25.220A pdb=" N ASP a 132 " --> pdb=" O THR z 58 " (cutoff:3.500A) removed outlier: 29.510A pdb=" N THR z 58 " --> pdb=" O ASP a 132 " (cutoff:3.500A) removed outlier: 31.472A pdb=" N VAL a 134 " --> pdb=" O THR z 56 " (cutoff:3.500A) removed outlier: 35.180A pdb=" N THR z 56 " --> pdb=" O VAL a 134 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N GLU z 104 " --> pdb=" O ASP u 86 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N SER z 106 " --> pdb=" O GLY u 84 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLY z 116 " --> pdb=" O ASN u 74 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ASN u 74 " --> pdb=" O GLY z 116 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N THR z 122 " --> pdb=" O SER u 68 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER u 68 " --> pdb=" O THR z 122 " (cutoff:3.500A) removed outlier: 4.765A pdb=" N THR z 126 " --> pdb=" O ASN u 64 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N ASN u 64 " --> pdb=" O THR z 126 " (cutoff:3.500A) removed outlier: 10.510A pdb=" N THR z 128 " --> pdb=" O GLN u 62 " (cutoff:3.500A) removed outlier: 14.269A pdb=" N GLN u 62 " --> pdb=" O THR z 128 " (cutoff:3.500A) removed outlier: 18.458A pdb=" N THR z 130 " --> pdb=" O VAL u 60 " (cutoff:3.500A) removed outlier: 22.369A pdb=" N VAL u 60 " --> pdb=" O THR z 130 " (cutoff:3.500A) removed outlier: 25.240A pdb=" N ASP z 132 " --> pdb=" O THR u 58 " (cutoff:3.500A) removed outlier: 29.528A pdb=" N THR u 58 " --> pdb=" O ASP z 132 " (cutoff:3.500A) removed outlier: 31.495A pdb=" N VAL z 134 " --> pdb=" O THR u 56 " (cutoff:3.500A) removed outlier: 35.204A pdb=" N THR u 56 " --> pdb=" O VAL z 134 " (cutoff:3.500A) 4364 hydrogen bonds defined for protein. 12231 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: 48.04 Time building geometry restraints manager: 33.26 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 20325 1.32 - 1.45: 22146 1.45 - 1.57: 56849 1.57 - 1.70: 0 1.70 - 1.82: 806 Bond restraints: 100126 Sorted by residual: bond pdb=" N GLY r 188 " pdb=" CA GLY r 188 " ideal model delta sigma weight residual 1.442 1.490 -0.048 7.70e-03 1.69e+04 3.96e+01 bond pdb=" N GLY t 188 " pdb=" CA GLY t 188 " ideal model delta sigma weight residual 1.442 1.490 -0.048 7.70e-03 1.69e+04 3.96e+01 bond pdb=" N GLY j 188 " pdb=" CA GLY j 188 " ideal model delta sigma weight residual 1.442 1.490 -0.048 7.70e-03 1.69e+04 3.91e+01 bond pdb=" N GLY e 188 " pdb=" CA GLY e 188 " ideal model delta sigma weight residual 1.442 1.490 -0.048 7.70e-03 1.69e+04 3.90e+01 bond pdb=" N GLY m 188 " pdb=" CA GLY m 188 " ideal model delta sigma weight residual 1.442 1.490 -0.048 7.70e-03 1.69e+04 3.89e+01 ... (remaining 100121 not shown) Histogram of bond angle deviations from ideal: 99.76 - 106.70: 3456 106.70 - 113.64: 56518 113.64 - 120.57: 38878 120.57 - 127.51: 36600 127.51 - 134.45: 476 Bond angle restraints: 135928 Sorted by residual: angle pdb=" N PRO N 76 " pdb=" CA PRO N 76 " pdb=" C PRO N 76 " ideal model delta sigma weight residual 113.47 123.15 -9.68 1.43e+00 4.89e-01 4.59e+01 angle pdb=" N PRO S 76 " pdb=" CA PRO S 76 " pdb=" C PRO S 76 " ideal model delta sigma weight residual 113.47 123.15 -9.68 1.43e+00 4.89e-01 4.58e+01 angle pdb=" N PRO K 76 " pdb=" CA PRO K 76 " pdb=" C PRO K 76 " ideal model delta sigma weight residual 113.47 123.14 -9.67 1.43e+00 4.89e-01 4.58e+01 angle pdb=" N PRO C 76 " pdb=" CA PRO C 76 " pdb=" C PRO C 76 " ideal model delta sigma weight residual 113.47 123.13 -9.66 1.43e+00 4.89e-01 4.56e+01 angle pdb=" N PRO I 76 " pdb=" CA PRO I 76 " pdb=" C PRO I 76 " ideal model delta sigma weight residual 113.47 123.13 -9.66 1.43e+00 4.89e-01 4.56e+01 ... (remaining 135923 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.89: 54596 17.89 - 35.78: 4840 35.78 - 53.67: 1066 53.67 - 71.57: 130 71.57 - 89.46: 26 Dihedral angle restraints: 60658 sinusoidal: 23218 harmonic: 37440 Sorted by residual: dihedral pdb=" CB CYS U 254 " pdb=" SG CYS U 254 " pdb=" SG CYS U 338 " pdb=" CB CYS U 338 " ideal model delta sinusoidal sigma weight residual -86.00 -144.63 58.63 1 1.00e+01 1.00e-02 4.60e+01 dihedral pdb=" CB CYS Q 254 " pdb=" SG CYS Q 254 " pdb=" SG CYS Q 338 " pdb=" CB CYS Q 338 " ideal model delta sinusoidal sigma weight residual -86.00 -144.59 58.59 1 1.00e+01 1.00e-02 4.60e+01 dihedral pdb=" CB CYS S 254 " pdb=" SG CYS S 254 " pdb=" SG CYS S 338 " pdb=" CB CYS S 338 " ideal model delta sinusoidal sigma weight residual -86.00 -144.57 58.57 1 1.00e+01 1.00e-02 4.59e+01 ... (remaining 60655 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.061: 9971 0.061 - 0.123: 3820 0.123 - 0.184: 1543 0.184 - 0.246: 529 0.246 - 0.307: 179 Chirality restraints: 16042 Sorted by residual: chirality pdb=" CA ILE a 184 " pdb=" N ILE a 184 " pdb=" C ILE a 184 " pdb=" CB ILE a 184 " both_signs ideal model delta sigma weight residual False 2.43 2.74 -0.31 2.00e-01 2.50e+01 2.36e+00 chirality pdb=" CA ILE d 184 " pdb=" N ILE d 184 " pdb=" C ILE d 184 " pdb=" CB ILE d 184 " both_signs ideal model delta sigma weight residual False 2.43 2.74 -0.31 2.00e-01 2.50e+01 2.35e+00 chirality pdb=" CA ILE k 184 " pdb=" N ILE k 184 " pdb=" C ILE k 184 " pdb=" CB ILE k 184 " both_signs ideal model delta sigma weight residual False 2.43 2.74 -0.31 2.00e-01 2.50e+01 2.35e+00 ... (remaining 16039 not shown) Planarity restraints: 18174 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR M 201 " 0.024 2.00e-02 2.50e+03 5.06e-02 2.56e+01 pdb=" C THR M 201 " -0.088 2.00e-02 2.50e+03 pdb=" O THR M 201 " 0.033 2.00e-02 2.50e+03 pdb=" N VAL M 202 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR Q 201 " 0.025 2.00e-02 2.50e+03 5.06e-02 2.56e+01 pdb=" C THR Q 201 " -0.087 2.00e-02 2.50e+03 pdb=" O THR Q 201 " 0.033 2.00e-02 2.50e+03 pdb=" N VAL Q 202 " 0.030 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THR Y 201 " 0.025 2.00e-02 2.50e+03 5.06e-02 2.56e+01 pdb=" C THR Y 201 " -0.087 2.00e-02 2.50e+03 pdb=" O THR Y 201 " 0.033 2.00e-02 2.50e+03 pdb=" N VAL Y 202 " 0.030 2.00e-02 2.50e+03 ... (remaining 18171 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 12916 2.75 - 3.28: 93622 3.28 - 3.82: 138282 3.82 - 4.36: 170968 4.36 - 4.90: 306510 Nonbonded interactions: 722298 Sorted by model distance: nonbonded pdb=" O GLY v 97 " pdb=" NE ARG v 100 " model vdw 2.207 2.520 nonbonded pdb=" O GLY w 97 " pdb=" NE ARG w 100 " model vdw 2.207 2.520 nonbonded pdb=" O GLY l 97 " pdb=" NE ARG l 100 " model vdw 2.207 2.520 nonbonded pdb=" O GLY f 97 " pdb=" NE ARG f 100 " model vdw 2.208 2.520 nonbonded pdb=" O GLY r 97 " pdb=" NE ARG r 100 " model vdw 2.208 2.520 ... (remaining 722293 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 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' } ncs_group { reference = chain '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' } 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 group one per residue 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: 5.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.110 Extract box with map and model: 17.410 Check model and map are aligned: 1.170 Set scattering table: 0.710 Process input model: 215.300 Find NCS groups from input model: 5.680 Set up NCS constraints: 1.300 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:2.530 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 249.410 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8673 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 : 0.011 0.070 100126 Z= 0.692 Angle : 1.426 9.684 135928 Z= 1.036 Chirality : 0.083 0.307 16042 Planarity : 0.007 0.051 18174 Dihedral : 14.046 89.457 36608 Min Nonbonded Distance : 2.207 Molprobity Statistics. All-atom Clashscore : 6.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.15 % Favored : 93.85 % Rotamer: Outliers : 5.50 % Allowed : 15.45 % Favored : 79.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.64 (0.06), residues: 13130 helix: -0.24 (0.10), residues: 2288 sheet: -0.72 (0.08), residues: 3640 loop : -2.97 (0.06), residues: 7202 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.005 TRP p 200 HIS 0.001 0.000 HIS g 141 PHE 0.040 0.002 PHE x 111 TYR 0.016 0.002 TYR p 191 ARG 0.005 0.001 ARG w 49 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2128 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 598 poor density : 1530 time to evaluate : 8.975 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 46 MET cc_start: 0.9269 (ttp) cc_final: 0.9034 (ttt) REVERT: A 223 MET cc_start: 0.8195 (mtp) cc_final: 0.7924 (mtp) REVERT: A 333 MET cc_start: 0.8668 (mtp) cc_final: 0.8420 (mtp) REVERT: D 95 LYS cc_start: 0.9101 (mmtt) cc_final: 0.8777 (mmtm) REVERT: D 104 MET cc_start: 0.8919 (tpp) cc_final: 0.8620 (tpt) REVERT: D 153 GLU cc_start: 0.8176 (mm-30) cc_final: 0.7901 (mm-30) REVERT: D 330 LEU cc_start: 0.9557 (mt) cc_final: 0.9225 (mt) REVERT: E 63 LYS cc_start: 0.9181 (mttt) cc_final: 0.8803 (mtpt) REVERT: F 32 GLN cc_start: 0.8655 (mm-40) cc_final: 0.8417 (mp10) REVERT: F 104 MET cc_start: 0.9059 (tpp) cc_final: 0.8849 (tpt) REVERT: G 46 MET cc_start: 0.9308 (ttp) cc_final: 0.8978 (ttp) REVERT: G 233 LYS cc_start: 0.8944 (pttt) cc_final: 0.8652 (pttm) REVERT: I 32 GLN cc_start: 0.8588 (mm-40) cc_final: 0.8191 (mp10) REVERT: I 91 MET cc_start: 0.7625 (mtm) cc_final: 0.7325 (ptp) REVERT: I 198 ASP cc_start: 0.6957 (t70) cc_final: 0.6705 (t0) REVERT: J 91 MET cc_start: 0.8273 (mtm) cc_final: 0.7951 (mtm) REVERT: J 198 ASP cc_start: 0.6316 (t70) cc_final: 0.6028 (t0) REVERT: J 233 LYS cc_start: 0.9282 (pttt) cc_final: 0.9045 (pttt) REVERT: K 46 MET cc_start: 0.9432 (ttp) cc_final: 0.9204 (ttm) REVERT: K 95 LYS cc_start: 0.9053 (mmtt) cc_final: 0.8807 (mmtm) REVERT: K 346 ILE cc_start: 0.8489 (OUTLIER) cc_final: 0.7911 (mm) REVERT: L 63 LYS cc_start: 0.9207 (mttt) cc_final: 0.8711 (mtpt) REVERT: L 95 LYS cc_start: 0.9165 (mmtt) cc_final: 0.8919 (mmtm) REVERT: L 153 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7979 (mm-30) REVERT: L 333 MET cc_start: 0.8830 (mtp) cc_final: 0.8467 (mtp) REVERT: L 346 ILE cc_start: 0.8456 (OUTLIER) cc_final: 0.7608 (mm) REVERT: M 46 MET cc_start: 0.9286 (ttp) cc_final: 0.9045 (ttp) REVERT: M 104 MET cc_start: 0.9000 (tpp) cc_final: 0.8668 (mmm) REVERT: M 333 MET cc_start: 0.8343 (mtp) cc_final: 0.8139 (mtm) REVERT: N 173 GLU cc_start: 0.8065 (pm20) cc_final: 0.7773 (pm20) REVERT: N 198 ASP cc_start: 0.7141 (t70) cc_final: 0.6907 (t0) REVERT: O 46 MET cc_start: 0.9265 (ttp) cc_final: 0.8939 (ttm) REVERT: P 95 LYS cc_start: 0.9212 (mmtt) cc_final: 0.8926 (mmtm) REVERT: Q 32 GLN cc_start: 0.8561 (mm-40) cc_final: 0.8345 (mm-40) REVERT: Q 248 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7519 (mt-10) REVERT: R 173 GLU cc_start: 0.7948 (pm20) cc_final: 0.7612 (pm20) REVERT: S 32 GLN cc_start: 0.8314 (mm-40) cc_final: 0.8105 (mp10) REVERT: S 198 ASP cc_start: 0.7238 (t70) cc_final: 0.6930 (t0) REVERT: T 14 GLU cc_start: 0.8752 (pt0) cc_final: 0.8549 (pt0) REVERT: T 32 GLN cc_start: 0.8478 (mm-40) cc_final: 0.8206 (mp10) REVERT: T 69 MET cc_start: 0.8509 (mmm) cc_final: 0.8112 (mmm) REVERT: T 233 LYS cc_start: 0.9014 (pttt) cc_final: 0.8760 (pttt) REVERT: T 346 ILE cc_start: 0.8311 (OUTLIER) cc_final: 0.7317 (mm) REVERT: V 32 GLN cc_start: 0.8644 (mm-40) cc_final: 0.8226 (mp10) REVERT: V 63 LYS cc_start: 0.9069 (mttt) cc_final: 0.8845 (mtmt) REVERT: V 91 MET cc_start: 0.8390 (mtm) cc_final: 0.8082 (ptp) REVERT: V 95 LYS cc_start: 0.9032 (mmtt) cc_final: 0.8712 (mmtm) REVERT: V 198 ASP cc_start: 0.6518 (t70) cc_final: 0.6308 (t0) REVERT: W 198 ASP cc_start: 0.7203 (t70) cc_final: 0.6814 (t0) REVERT: W 346 ILE cc_start: 0.8828 (OUTLIER) cc_final: 0.8284 (mm) REVERT: X 14 GLU cc_start: 0.8672 (pt0) cc_final: 0.8226 (pm20) REVERT: X 46 MET cc_start: 0.9469 (ttp) cc_final: 0.9132 (ttt) REVERT: X 63 LYS cc_start: 0.9059 (mttt) cc_final: 0.8769 (mtmm) REVERT: X 69 MET cc_start: 0.8590 (mmm) cc_final: 0.8372 (mmm) REVERT: X 91 MET cc_start: 0.8172 (mtm) cc_final: 0.7861 (mtp) REVERT: X 233 LYS cc_start: 0.9076 (pttt) cc_final: 0.8841 (ptmt) REVERT: X 346 ILE cc_start: 0.8334 (OUTLIER) cc_final: 0.7538 (mm) REVERT: Y 95 LYS cc_start: 0.9129 (mmtt) cc_final: 0.8882 (mmtm) REVERT: Y 177 MET cc_start: 0.8570 (tpt) cc_final: 0.8304 (tpt) REVERT: Y 346 ILE cc_start: 0.8150 (OUTLIER) cc_final: 0.7908 (mm) REVERT: Z 14 GLU cc_start: 0.8565 (pt0) cc_final: 0.8322 (pt0) REVERT: Z 91 MET cc_start: 0.8363 (mtm) cc_final: 0.7892 (ptp) REVERT: Z 173 GLU cc_start: 0.8051 (pm20) cc_final: 0.7819 (pm20) REVERT: a 78 ASP cc_start: 0.8533 (p0) cc_final: 0.8155 (p0) REVERT: b 177 THR cc_start: 0.9229 (OUTLIER) cc_final: 0.8978 (p) REVERT: c 55 ASP cc_start: 0.8105 (m-30) cc_final: 0.7850 (m-30) REVERT: c 78 ASP cc_start: 0.8486 (p0) cc_final: 0.8245 (p0) REVERT: d 104 GLU cc_start: 0.7188 (mp0) cc_final: 0.6882 (mp0) REVERT: e 62 GLN cc_start: 0.8571 (tt0) cc_final: 0.8358 (tt0) REVERT: e 114 LYS cc_start: 0.9069 (ptmm) cc_final: 0.8826 (pttp) REVERT: e 121 ASN cc_start: 0.8627 (OUTLIER) cc_final: 0.8335 (t0) REVERT: e 167 THR cc_start: 0.9467 (OUTLIER) cc_final: 0.9235 (p) REVERT: g 103 MET cc_start: 0.8757 (ppp) cc_final: 0.8111 (ptm) REVERT: h 103 MET cc_start: 0.8857 (ppp) cc_final: 0.8579 (ptm) REVERT: h 130 THR cc_start: 0.9278 (OUTLIER) cc_final: 0.8799 (t) REVERT: h 198 MET cc_start: 0.8869 (ttp) cc_final: 0.8532 (ttp) REVERT: i 46 GLU cc_start: 0.8362 (mt-10) cc_final: 0.8123 (mt-10) REVERT: j 114 LYS cc_start: 0.9131 (ptmm) cc_final: 0.8770 (pttm) REVERT: k 114 LYS cc_start: 0.8995 (ptmm) cc_final: 0.8550 (pttp) REVERT: l 118 ASN cc_start: 0.8683 (OUTLIER) cc_final: 0.8451 (t0) REVERT: m 198 MET cc_start: 0.8935 (ttp) cc_final: 0.8636 (mtp) REVERT: o 155 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7496 (mt-10) REVERT: p 114 LYS cc_start: 0.9154 (ptmm) cc_final: 0.8823 (pttp) REVERT: p 155 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7852 (pm20) REVERT: q 114 LYS cc_start: 0.9130 (ptmm) cc_final: 0.8660 (pttp) REVERT: q 198 MET cc_start: 0.9012 (ttp) cc_final: 0.8712 (mtp) REVERT: r 103 MET cc_start: 0.8806 (ppp) cc_final: 0.8470 (ppp) REVERT: r 104 GLU cc_start: 0.7803 (mp0) cc_final: 0.7405 (mp0) REVERT: r 114 LYS cc_start: 0.9047 (ptmm) cc_final: 0.8782 (pttm) REVERT: r 198 MET cc_start: 0.8683 (ttp) cc_final: 0.8111 (mtp) REVERT: s 155 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7705 (pm20) REVERT: s 185 GLU cc_start: 0.8248 (tt0) cc_final: 0.7933 (tt0) REVERT: s 198 MET cc_start: 0.8884 (ttp) cc_final: 0.8583 (ttm) REVERT: t 185 GLU cc_start: 0.8368 (tt0) cc_final: 0.8064 (tt0) REVERT: u 103 MET cc_start: 0.8652 (ppp) cc_final: 0.8066 (ppp) REVERT: u 211 MET cc_start: 0.7032 (mmt) cc_final: 0.6815 (mmm) REVERT: v 104 GLU cc_start: 0.7961 (mp0) cc_final: 0.7278 (mp0) REVERT: v 185 GLU cc_start: 0.8167 (tt0) cc_final: 0.7822 (tt0) REVERT: w 55 ASP cc_start: 0.8100 (m-30) cc_final: 0.7885 (m-30) REVERT: w 103 MET cc_start: 0.8939 (ppp) cc_final: 0.8727 (ptm) REVERT: x 198 MET cc_start: 0.8917 (ttp) cc_final: 0.8683 (ttm) REVERT: y 103 MET cc_start: 0.8885 (ppp) cc_final: 0.8124 (ptt) REVERT: y 155 GLU cc_start: 0.7903 (OUTLIER) cc_final: 0.7494 (mt-10) REVERT: y 211 MET cc_start: 0.6660 (mmt) cc_final: 0.6339 (mmm) outliers start: 598 outliers final: 312 residues processed: 2086 average time/residue: 0.8928 time to fit residues: 3171.2998 Evaluate side-chains 1363 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1036 time to evaluate : 8.941 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 346 ILE Chi-restraints excluded: chain B residue 86 VAL Chi-restraints excluded: chain B residue 185 ILE Chi-restraints excluded: chain B residue 346 ILE Chi-restraints excluded: chain C residue 346 ILE Chi-restraints excluded: chain D residue 346 ILE Chi-restraints excluded: chain E residue 346 ILE Chi-restraints excluded: chain F residue 185 ILE Chi-restraints excluded: chain F residue 240 THR Chi-restraints excluded: chain F residue 346 ILE Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain H residue 86 VAL Chi-restraints excluded: chain H residue 346 ILE Chi-restraints excluded: chain I residue 86 VAL Chi-restraints excluded: chain I residue 185 ILE Chi-restraints excluded: chain I residue 346 ILE Chi-restraints excluded: chain J residue 86 VAL Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 346 ILE Chi-restraints excluded: chain K residue 86 VAL Chi-restraints excluded: chain K residue 240 THR Chi-restraints excluded: chain K residue 346 ILE Chi-restraints excluded: chain L residue 346 ILE Chi-restraints excluded: chain M residue 86 VAL Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain N residue 185 ILE Chi-restraints excluded: chain N residue 346 ILE Chi-restraints excluded: chain O residue 86 VAL Chi-restraints excluded: chain O residue 185 ILE Chi-restraints excluded: chain O residue 346 ILE Chi-restraints excluded: chain P residue 86 VAL Chi-restraints excluded: chain P residue 185 ILE Chi-restraints excluded: chain P residue 346 ILE Chi-restraints excluded: chain Q residue 86 VAL Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 346 ILE Chi-restraints excluded: chain R residue 86 VAL Chi-restraints excluded: chain R residue 185 ILE Chi-restraints excluded: chain S residue 86 VAL Chi-restraints excluded: chain S residue 185 ILE Chi-restraints excluded: chain S residue 240 THR Chi-restraints excluded: chain S residue 346 ILE Chi-restraints excluded: chain T residue 86 VAL Chi-restraints excluded: chain T residue 346 ILE Chi-restraints excluded: chain U residue 185 ILE Chi-restraints excluded: chain U residue 346 ILE Chi-restraints excluded: chain V residue 86 VAL Chi-restraints excluded: chain V residue 185 ILE Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 86 VAL Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 346 ILE Chi-restraints excluded: chain X residue 346 ILE Chi-restraints excluded: chain Y residue 346 ILE Chi-restraints excluded: chain Z residue 185 ILE Chi-restraints excluded: chain Z residue 346 ILE Chi-restraints excluded: chain a residue 25 VAL Chi-restraints excluded: chain a residue 29 SER Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 81 THR Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 130 THR Chi-restraints excluded: chain a residue 164 ASN Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 176 SER Chi-restraints excluded: chain b residue 25 VAL Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 88 VAL Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 177 THR Chi-restraints excluded: chain c residue 25 VAL Chi-restraints excluded: chain c residue 29 SER Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 81 THR Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 130 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 176 SER Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 25 VAL Chi-restraints excluded: chain d residue 29 SER Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 164 ASN Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain d residue 176 SER Chi-restraints excluded: chain e residue 25 VAL Chi-restraints excluded: chain e residue 29 SER Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 81 THR Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 130 THR Chi-restraints excluded: chain e residue 167 THR Chi-restraints excluded: chain e residue 176 SER Chi-restraints excluded: chain e residue 177 THR Chi-restraints excluded: chain f residue 25 VAL Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 121 ASN Chi-restraints excluded: chain f residue 130 THR Chi-restraints excluded: chain f residue 167 THR Chi-restraints excluded: chain f residue 176 SER Chi-restraints excluded: chain g residue 25 VAL Chi-restraints excluded: chain g residue 29 SER Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 81 THR Chi-restraints excluded: chain g residue 118 ASN Chi-restraints excluded: chain g residue 121 ASN Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 25 VAL Chi-restraints excluded: chain h residue 29 SER Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 81 THR Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 118 ASN Chi-restraints excluded: chain h residue 121 ASN Chi-restraints excluded: chain h residue 130 THR Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 176 SER Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 29 SER Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 176 SER Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 29 SER Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 81 THR Chi-restraints excluded: chain j residue 88 VAL Chi-restraints excluded: chain j residue 130 THR Chi-restraints excluded: chain j residue 164 ASN Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain k residue 25 VAL Chi-restraints excluded: chain k residue 29 SER Chi-restraints excluded: chain k residue 30 ILE Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 25 VAL Chi-restraints excluded: chain l residue 29 SER Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 81 THR Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 118 ASN Chi-restraints excluded: chain l residue 121 ASN Chi-restraints excluded: chain l residue 167 THR Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain m residue 25 VAL Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 118 ASN Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain m residue 176 SER Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 121 ASN Chi-restraints excluded: chain n residue 130 THR Chi-restraints excluded: chain n residue 164 ASN Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 176 SER Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 25 VAL Chi-restraints excluded: chain o residue 29 SER Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 81 THR Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 130 THR Chi-restraints excluded: chain o residue 155 GLU Chi-restraints excluded: chain o residue 167 THR Chi-restraints excluded: chain o residue 176 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 25 VAL Chi-restraints excluded: chain p residue 29 SER Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 118 ASN Chi-restraints excluded: chain p residue 121 ASN Chi-restraints excluded: chain p residue 130 THR Chi-restraints excluded: chain p residue 155 GLU Chi-restraints excluded: chain p residue 164 ASN Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain p residue 176 SER Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 25 VAL Chi-restraints excluded: chain q residue 29 SER Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 81 THR Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 130 THR Chi-restraints excluded: chain q residue 167 THR Chi-restraints excluded: chain q residue 176 SER Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 25 VAL Chi-restraints excluded: chain r residue 29 SER Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 81 THR Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 121 ASN Chi-restraints excluded: chain r residue 130 THR Chi-restraints excluded: chain r residue 164 ASN Chi-restraints excluded: chain r residue 177 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 25 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 81 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 118 ASN Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 155 GLU Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain t residue 25 VAL Chi-restraints excluded: chain t residue 29 SER Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 121 ASN Chi-restraints excluded: chain t residue 130 THR Chi-restraints excluded: chain t residue 167 THR Chi-restraints excluded: chain t residue 176 SER Chi-restraints excluded: chain u residue 25 VAL Chi-restraints excluded: chain u residue 29 SER Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 81 THR Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 130 THR Chi-restraints excluded: chain u residue 143 VAL Chi-restraints excluded: chain u residue 167 THR Chi-restraints excluded: chain u residue 176 SER Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 81 THR Chi-restraints excluded: chain v residue 88 VAL Chi-restraints excluded: chain v residue 118 ASN Chi-restraints excluded: chain v residue 164 ASN Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 176 SER Chi-restraints excluded: chain v residue 177 THR Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 25 VAL Chi-restraints excluded: chain w residue 29 SER Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 81 THR Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 118 ASN Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 130 THR Chi-restraints excluded: chain w residue 164 ASN Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain w residue 176 SER Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 25 VAL Chi-restraints excluded: chain x residue 29 SER Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 81 THR Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 121 ASN Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 176 SER Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 25 VAL Chi-restraints excluded: chain y residue 29 SER Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 118 ASN Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 130 THR Chi-restraints excluded: chain y residue 155 GLU Chi-restraints excluded: chain y residue 176 SER Chi-restraints excluded: chain y residue 177 THR Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 25 VAL Chi-restraints excluded: chain z residue 29 SER Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 121 ASN Chi-restraints excluded: chain z residue 130 THR Chi-restraints excluded: chain z residue 143 VAL Chi-restraints excluded: chain z residue 176 SER Chi-restraints excluded: chain z residue 177 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1119 optimal weight: 3.9990 chunk 1005 optimal weight: 2.9990 chunk 557 optimal weight: 0.9990 chunk 343 optimal weight: 0.9980 chunk 677 optimal weight: 0.9980 chunk 536 optimal weight: 0.7980 chunk 1039 optimal weight: 5.9990 chunk 402 optimal weight: 0.8980 chunk 631 optimal weight: 2.9990 chunk 773 optimal weight: 0.9980 chunk 1204 optimal weight: 3.9990 overall best weight: 0.9380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 334 GLN N 334 GLN ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 11 GLN ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 62 GLN ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** i 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 62 GLN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 121 ASN ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.2354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 100126 Z= 0.177 Angle : 0.554 8.798 135928 Z= 0.293 Chirality : 0.044 0.139 16042 Planarity : 0.003 0.057 18174 Dihedral : 5.701 53.285 14623 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 4.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 2.34 % Allowed : 16.80 % Favored : 80.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.44 (0.07), residues: 13130 helix: 1.12 (0.11), residues: 2340 sheet: -0.51 (0.08), residues: 4394 loop : -2.14 (0.06), residues: 6396 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP l 200 HIS 0.001 0.000 HIS o 141 PHE 0.013 0.001 PHE c 123 TYR 0.018 0.001 TYR N 191 ARG 0.008 0.000 ARG J 2 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1388 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1134 time to evaluate : 9.006 Fit side-chains REVERT: A 223 MET cc_start: 0.8047 (mtp) cc_final: 0.7699 (mtp) REVERT: C 177 MET cc_start: 0.8477 (tpt) cc_final: 0.8261 (tpt) REVERT: D 32 GLN cc_start: 0.8463 (mm-40) cc_final: 0.8226 (mp10) REVERT: D 95 LYS cc_start: 0.9092 (mmtt) cc_final: 0.8784 (mmtm) REVERT: E 63 LYS cc_start: 0.9172 (mttt) cc_final: 0.8777 (mtpt) REVERT: F 233 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8923 (ptmm) REVERT: G 173 GLU cc_start: 0.7437 (tp30) cc_final: 0.7109 (tp30) REVERT: G 177 MET cc_start: 0.8591 (tpt) cc_final: 0.8381 (tpt) REVERT: G 198 ASP cc_start: 0.6781 (t70) cc_final: 0.6338 (t0) REVERT: G 262 SER cc_start: 0.8613 (p) cc_final: 0.8397 (t) REVERT: G 344 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7920 (tm-30) REVERT: H 223 MET cc_start: 0.8300 (ttm) cc_final: 0.7982 (mtp) REVERT: H 327 MET cc_start: 0.8484 (OUTLIER) cc_final: 0.7605 (ptp) REVERT: I 60 MET cc_start: 0.8682 (ttm) cc_final: 0.8378 (ttm) REVERT: I 198 ASP cc_start: 0.7057 (t70) cc_final: 0.6843 (t0) REVERT: K 95 LYS cc_start: 0.9040 (mmtt) cc_final: 0.8787 (mmtm) REVERT: K 224 GLU cc_start: 0.7963 (tp30) cc_final: 0.7756 (tp30) REVERT: K 344 GLU cc_start: 0.8122 (tm-30) cc_final: 0.7074 (tm-30) REVERT: K 346 ILE cc_start: 0.8312 (mm) cc_final: 0.7908 (mm) REVERT: L 63 LYS cc_start: 0.9182 (mttt) cc_final: 0.8715 (mtpt) REVERT: L 95 LYS cc_start: 0.9199 (mmtt) cc_final: 0.8888 (mmtm) REVERT: L 155 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8142 (mt-10) REVERT: L 260 ASN cc_start: 0.8911 (OUTLIER) cc_final: 0.8225 (p0) REVERT: L 333 MET cc_start: 0.8966 (mtp) cc_final: 0.8723 (mtp) REVERT: L 344 GLU cc_start: 0.8180 (tm-30) cc_final: 0.7810 (tm-30) REVERT: M 104 MET cc_start: 0.9189 (tpp) cc_final: 0.8803 (tpp) REVERT: N 333 MET cc_start: 0.8791 (mtp) cc_final: 0.8543 (mtp) REVERT: P 173 GLU cc_start: 0.7772 (tp30) cc_final: 0.7564 (tp30) REVERT: P 223 MET cc_start: 0.8430 (tpp) cc_final: 0.8201 (tpp) REVERT: Q 32 GLN cc_start: 0.8407 (mm-40) cc_final: 0.8191 (mm-40) REVERT: Q 248 GLU cc_start: 0.7490 (mt-10) cc_final: 0.7270 (mt-10) REVERT: R 223 MET cc_start: 0.8278 (tpp) cc_final: 0.7885 (mmp) REVERT: S 198 ASP cc_start: 0.7030 (t70) cc_final: 0.6542 (t0) REVERT: T 14 GLU cc_start: 0.8666 (pt0) cc_final: 0.8399 (pt0) REVERT: T 32 GLN cc_start: 0.8296 (mm-40) cc_final: 0.8084 (mp10) REVERT: T 198 ASP cc_start: 0.6778 (t70) cc_final: 0.6493 (t0) REVERT: V 27 ASP cc_start: 0.8534 (OUTLIER) cc_final: 0.8306 (t0) REVERT: V 32 GLN cc_start: 0.8509 (mm-40) cc_final: 0.8065 (mp10) REVERT: V 95 LYS cc_start: 0.9040 (mmtt) cc_final: 0.8738 (mmtm) REVERT: V 333 MET cc_start: 0.8976 (mtm) cc_final: 0.8743 (mtp) REVERT: W 198 ASP cc_start: 0.7141 (t70) cc_final: 0.6796 (t0) REVERT: X 63 LYS cc_start: 0.9100 (mttt) cc_final: 0.8811 (mtmm) REVERT: X 91 MET cc_start: 0.8053 (mtm) cc_final: 0.7682 (mtp) REVERT: Y 69 MET cc_start: 0.8815 (mmm) cc_final: 0.8239 (mmm) REVERT: Y 95 LYS cc_start: 0.9116 (mmtt) cc_final: 0.8846 (mmtm) REVERT: Y 104 MET cc_start: 0.8845 (mmm) cc_final: 0.8382 (tpp) REVERT: Y 333 MET cc_start: 0.8997 (mtm) cc_final: 0.8666 (mtm) REVERT: Z 173 GLU cc_start: 0.8203 (pm20) cc_final: 0.7822 (pm20) REVERT: Z 198 ASP cc_start: 0.6642 (t70) cc_final: 0.6378 (t0) REVERT: Z 333 MET cc_start: 0.8803 (mtm) cc_final: 0.8485 (mtm) REVERT: a 78 ASP cc_start: 0.8357 (p0) cc_final: 0.7813 (p0) REVERT: b 177 THR cc_start: 0.9118 (OUTLIER) cc_final: 0.8884 (m) REVERT: c 55 ASP cc_start: 0.8030 (m-30) cc_final: 0.7737 (m-30) REVERT: c 80 LYS cc_start: 0.8958 (ptmm) cc_final: 0.8615 (ttpp) REVERT: c 118 ASN cc_start: 0.8566 (OUTLIER) cc_final: 0.8250 (p0) REVERT: d 114 LYS cc_start: 0.9334 (ptpp) cc_final: 0.9038 (ptpp) REVERT: e 118 ASN cc_start: 0.8719 (OUTLIER) cc_final: 0.8420 (p0) REVERT: f 80 LYS cc_start: 0.8719 (ptmm) cc_final: 0.8518 (ttpp) REVERT: g 145 GLU cc_start: 0.8189 (pt0) cc_final: 0.7921 (pt0) REVERT: k 104 GLU cc_start: 0.7497 (tp30) cc_final: 0.7198 (tm-30) REVERT: k 114 LYS cc_start: 0.8828 (ptmm) cc_final: 0.8472 (pttp) REVERT: l 80 LYS cc_start: 0.8270 (ptmm) cc_final: 0.8068 (ttpp) REVERT: l 211 MET cc_start: 0.7124 (mmt) cc_final: 0.6726 (mmm) REVERT: m 7 LYS cc_start: 0.8747 (mtmm) cc_final: 0.8544 (mtmt) REVERT: m 104 GLU cc_start: 0.7740 (mp0) cc_final: 0.7508 (mp0) REVERT: n 104 GLU cc_start: 0.7862 (tm-30) cc_final: 0.7156 (tm-30) REVERT: o 121 ASN cc_start: 0.8278 (OUTLIER) cc_final: 0.8030 (t0) REVERT: p 104 GLU cc_start: 0.7255 (tm-30) cc_final: 0.6981 (tm-30) REVERT: p 155 GLU cc_start: 0.8003 (pt0) cc_final: 0.7738 (pm20) REVERT: q 121 ASN cc_start: 0.8612 (OUTLIER) cc_final: 0.8363 (t0) REVERT: r 211 MET cc_start: 0.7200 (mmt) cc_final: 0.6791 (mmm) REVERT: s 114 LYS cc_start: 0.9307 (ptpp) cc_final: 0.8973 (pttp) REVERT: s 118 ASN cc_start: 0.8583 (OUTLIER) cc_final: 0.8301 (p0) REVERT: s 185 GLU cc_start: 0.8125 (tt0) cc_final: 0.7523 (tt0) REVERT: t 185 GLU cc_start: 0.8451 (tt0) cc_final: 0.8079 (tt0) REVERT: v 104 GLU cc_start: 0.7837 (mp0) cc_final: 0.7433 (mp0) REVERT: v 118 ASN cc_start: 0.8552 (OUTLIER) cc_final: 0.8038 (p0) REVERT: v 177 THR cc_start: 0.9389 (OUTLIER) cc_final: 0.9167 (m) REVERT: w 63 GLU cc_start: 0.8669 (mm-30) cc_final: 0.8423 (mm-30) REVERT: w 177 THR cc_start: 0.9634 (OUTLIER) cc_final: 0.9199 (m) REVERT: x 91 TYR cc_start: 0.6688 (t80) cc_final: 0.6464 (t80) REVERT: x 103 MET cc_start: 0.8039 (ppp) cc_final: 0.7738 (ppp) REVERT: y 63 GLU cc_start: 0.8449 (mm-30) cc_final: 0.8239 (mm-30) REVERT: y 114 LYS cc_start: 0.9354 (ptpp) cc_final: 0.8876 (pttp) REVERT: y 155 GLU cc_start: 0.7597 (pt0) cc_final: 0.7374 (mt-10) REVERT: y 211 MET cc_start: 0.6508 (mmt) cc_final: 0.6272 (mmm) REVERT: z 177 THR cc_start: 0.9643 (OUTLIER) cc_final: 0.9379 (m) outliers start: 254 outliers final: 178 residues processed: 1327 average time/residue: 0.8847 time to fit residues: 2033.5392 Evaluate side-chains 1235 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1042 time to evaluate : 8.981 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 260 ASN Chi-restraints excluded: chain E residue 91 MET Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 233 LYS Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 346 ILE Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain H residue 327 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 223 MET Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain M residue 195 THR Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 1 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 1 GLU Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain U residue 91 MET Chi-restraints excluded: chain U residue 155 GLU Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 324 MET Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Z residue 223 MET Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 81 THR Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 177 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 81 THR Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 177 THR Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain h residue 197 ASN Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 88 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 176 SER Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 59 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 88 VAL Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 177 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 118 ASN Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 81 THR Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain v residue 29 SER Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 114 LYS Chi-restraints excluded: chain v residue 118 ASN Chi-restraints excluded: chain v residue 177 THR Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 177 THR Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 88 VAL Chi-restraints excluded: chain z residue 177 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 669 optimal weight: 0.1980 chunk 373 optimal weight: 4.9990 chunk 1002 optimal weight: 3.9990 chunk 819 optimal weight: 4.9990 chunk 332 optimal weight: 3.9990 chunk 1206 optimal weight: 2.9990 chunk 1303 optimal weight: 4.9990 chunk 1074 optimal weight: 7.9990 chunk 1196 optimal weight: 4.9990 chunk 411 optimal weight: 7.9990 chunk 967 optimal weight: 1.9990 overall best weight: 2.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 237 ASN B 237 ASN D 237 ASN E 119 GLN ** E 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 237 ASN F 301 GLN H 61 GLN H 237 ASN ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 237 ASN J 301 GLN K 237 ASN L 334 GLN N 186 ASN N 237 ASN O 61 GLN O 119 GLN O 237 ASN S 237 ASN S 301 GLN U 61 GLN U 237 ASN V 237 ASN W 237 ASN W 301 GLN Y 237 ASN ** Y 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 237 ASN Z 301 GLN ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 11 GLN ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 197 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 121 ASN ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8740 moved from start: 0.2865 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 100126 Z= 0.357 Angle : 0.625 9.091 135928 Z= 0.331 Chirality : 0.046 0.157 16042 Planarity : 0.004 0.059 18174 Dihedral : 5.376 57.377 14297 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 4.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.35 % Favored : 95.65 % Rotamer: Outliers : 3.91 % Allowed : 16.34 % Favored : 79.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.32 (0.07), residues: 13130 helix: 1.25 (0.11), residues: 2392 sheet: -0.57 (0.08), residues: 3926 loop : -1.90 (0.07), residues: 6812 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP l 200 HIS 0.002 0.001 HIS e 141 PHE 0.016 0.002 PHE F 38 TYR 0.021 0.002 TYR d 191 ARG 0.006 0.001 ARG s 183 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1483 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 1058 time to evaluate : 9.162 Fit side-chains REVERT: A 223 MET cc_start: 0.8142 (mtp) cc_final: 0.7797 (mtp) REVERT: B 195 THR cc_start: 0.9176 (OUTLIER) cc_final: 0.8956 (t) REVERT: B 248 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7806 (pt0) REVERT: C 223 MET cc_start: 0.8506 (tpp) cc_final: 0.8296 (mmp) REVERT: D 95 LYS cc_start: 0.9098 (mmtt) cc_final: 0.8795 (mmtm) REVERT: D 330 LEU cc_start: 0.9535 (mt) cc_final: 0.9277 (mt) REVERT: D 344 GLU cc_start: 0.8317 (tm-30) cc_final: 0.8039 (tm-30) REVERT: E 63 LYS cc_start: 0.9211 (mttt) cc_final: 0.8848 (mtpt) REVERT: E 248 GLU cc_start: 0.7430 (mp0) cc_final: 0.7198 (pm20) REVERT: G 173 GLU cc_start: 0.7300 (tp30) cc_final: 0.6976 (tp30) REVERT: G 198 ASP cc_start: 0.7427 (t70) cc_final: 0.6697 (t0) REVERT: H 327 MET cc_start: 0.8416 (OUTLIER) cc_final: 0.7691 (ptp) REVERT: I 60 MET cc_start: 0.8661 (ttm) cc_final: 0.8451 (ttm) REVERT: I 155 GLU cc_start: 0.8664 (OUTLIER) cc_final: 0.8374 (mt-10) REVERT: I 198 ASP cc_start: 0.7174 (t70) cc_final: 0.6836 (t0) REVERT: I 344 GLU cc_start: 0.8124 (tm-30) cc_final: 0.7922 (tm-30) REVERT: K 95 LYS cc_start: 0.9036 (mmtt) cc_final: 0.8704 (mmtm) REVERT: K 344 GLU cc_start: 0.8190 (tm-30) cc_final: 0.7695 (tm-30) REVERT: L 63 LYS cc_start: 0.9178 (mttt) cc_final: 0.8733 (mtpt) REVERT: L 95 LYS cc_start: 0.9184 (mmtt) cc_final: 0.8872 (mmtm) REVERT: L 155 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.8190 (mt-10) REVERT: L 344 GLU cc_start: 0.8234 (tm-30) cc_final: 0.7914 (tm-30) REVERT: M 104 MET cc_start: 0.9059 (tpp) cc_final: 0.8683 (tpp) REVERT: N 248 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7688 (pt0) REVERT: N 333 MET cc_start: 0.8776 (mtp) cc_final: 0.8533 (mtp) REVERT: O 173 GLU cc_start: 0.7751 (tp30) cc_final: 0.7257 (tp30) REVERT: O 327 MET cc_start: 0.8492 (ptp) cc_final: 0.8127 (ptm) REVERT: P 173 GLU cc_start: 0.7880 (tp30) cc_final: 0.7610 (tp30) REVERT: R 223 MET cc_start: 0.8397 (tpp) cc_final: 0.7944 (mmm) REVERT: S 325 ASP cc_start: 0.8764 (OUTLIER) cc_final: 0.8446 (m-30) REVERT: S 344 GLU cc_start: 0.8227 (tm-30) cc_final: 0.7757 (tm-30) REVERT: T 14 GLU cc_start: 0.8788 (pt0) cc_final: 0.8465 (pt0) REVERT: T 69 MET cc_start: 0.8473 (mmt) cc_final: 0.8120 (mmt) REVERT: T 198 ASP cc_start: 0.6868 (t70) cc_final: 0.6493 (t0) REVERT: V 27 ASP cc_start: 0.8666 (OUTLIER) cc_final: 0.8398 (t0) REVERT: V 95 LYS cc_start: 0.9174 (mmtt) cc_final: 0.8924 (mmtm) REVERT: V 344 GLU cc_start: 0.8281 (tm-30) cc_final: 0.8078 (tm-30) REVERT: W 60 MET cc_start: 0.8973 (ttm) cc_final: 0.8734 (ttm) REVERT: W 344 GLU cc_start: 0.7929 (tm-30) cc_final: 0.7629 (tm-30) REVERT: X 63 LYS cc_start: 0.9111 (mttt) cc_final: 0.8899 (mtmm) REVERT: Y 95 LYS cc_start: 0.9130 (mmtt) cc_final: 0.8847 (mmtm) REVERT: Y 104 MET cc_start: 0.8865 (mmm) cc_final: 0.8295 (tpp) REVERT: Y 155 GLU cc_start: 0.8563 (pt0) cc_final: 0.8306 (mt-10) REVERT: Y 177 MET cc_start: 0.8762 (tpt) cc_final: 0.8492 (tpt) REVERT: Y 333 MET cc_start: 0.9004 (mtm) cc_final: 0.8657 (mtm) REVERT: Z 198 ASP cc_start: 0.6563 (t70) cc_final: 0.6200 (t0) REVERT: Z 333 MET cc_start: 0.8860 (mtm) cc_final: 0.8585 (mtm) REVERT: Z 344 GLU cc_start: 0.8395 (tm-30) cc_final: 0.8160 (tm-30) REVERT: b 81 THR cc_start: 0.9515 (OUTLIER) cc_final: 0.9260 (p) REVERT: c 55 ASP cc_start: 0.8253 (m-30) cc_final: 0.8023 (m-30) REVERT: c 118 ASN cc_start: 0.8989 (OUTLIER) cc_final: 0.8389 (p0) REVERT: d 114 LYS cc_start: 0.9391 (ptpp) cc_final: 0.8974 (ptpp) REVERT: e 121 ASN cc_start: 0.8638 (OUTLIER) cc_final: 0.8340 (t0) REVERT: e 145 GLU cc_start: 0.8539 (tt0) cc_final: 0.8289 (tt0) REVERT: e 183 ARG cc_start: 0.8334 (OUTLIER) cc_final: 0.7970 (mtt90) REVERT: f 80 LYS cc_start: 0.8792 (ptmm) cc_final: 0.8572 (ttpp) REVERT: h 114 LYS cc_start: 0.9377 (ptpp) cc_final: 0.9107 (ptpp) REVERT: i 104 GLU cc_start: 0.7938 (tp30) cc_final: 0.7533 (tm-30) REVERT: j 114 LYS cc_start: 0.9131 (pttm) cc_final: 0.8886 (pttm) REVERT: k 103 MET cc_start: 0.8559 (ptm) cc_final: 0.8287 (ppp) REVERT: k 104 GLU cc_start: 0.7562 (tp30) cc_final: 0.7279 (tm-30) REVERT: k 114 LYS cc_start: 0.8917 (ptmm) cc_final: 0.8573 (pttp) REVERT: k 176 SER cc_start: 0.9422 (OUTLIER) cc_final: 0.9195 (t) REVERT: k 185 GLU cc_start: 0.8004 (tt0) cc_final: 0.7597 (tt0) REVERT: k 211 MET cc_start: 0.6885 (mmt) cc_final: 0.6338 (mmm) REVERT: l 104 GLU cc_start: 0.7997 (mp0) cc_final: 0.7778 (mp0) REVERT: m 62 GLN cc_start: 0.8566 (tt0) cc_final: 0.8342 (pt0) REVERT: m 104 GLU cc_start: 0.7793 (mp0) cc_final: 0.7584 (mp0) REVERT: m 198 MET cc_start: 0.8730 (ttm) cc_final: 0.8286 (mtp) REVERT: n 104 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7493 (tm-30) REVERT: p 104 GLU cc_start: 0.7591 (tm-30) cc_final: 0.7000 (tm-30) REVERT: q 148 ILE cc_start: 0.8860 (mm) cc_final: 0.8598 (mt) REVERT: s 114 LYS cc_start: 0.9332 (ptpp) cc_final: 0.9058 (pttp) REVERT: s 121 ASN cc_start: 0.8545 (OUTLIER) cc_final: 0.8270 (t0) REVERT: s 185 GLU cc_start: 0.8315 (tt0) cc_final: 0.7654 (tt0) REVERT: t 185 GLU cc_start: 0.8452 (tt0) cc_final: 0.8121 (tt0) REVERT: v 81 THR cc_start: 0.9523 (OUTLIER) cc_final: 0.9303 (p) REVERT: v 104 GLU cc_start: 0.7960 (mp0) cc_final: 0.7548 (mp0) REVERT: v 118 ASN cc_start: 0.8920 (OUTLIER) cc_final: 0.8715 (p0) REVERT: v 177 THR cc_start: 0.9448 (OUTLIER) cc_final: 0.9187 (m) REVERT: w 177 THR cc_start: 0.9597 (OUTLIER) cc_final: 0.9037 (t) REVERT: y 63 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7989 (mm-30) REVERT: y 114 LYS cc_start: 0.9384 (ptpp) cc_final: 0.8880 (ptmm) REVERT: y 145 GLU cc_start: 0.8476 (OUTLIER) cc_final: 0.8124 (pp20) REVERT: y 155 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7628 (mt-10) REVERT: z 177 THR cc_start: 0.9672 (OUTLIER) cc_final: 0.9403 (m) outliers start: 425 outliers final: 291 residues processed: 1398 average time/residue: 0.8577 time to fit residues: 2078.9066 Evaluate side-chains 1334 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1024 time to evaluate : 9.217 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 58 THR Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 325 ASP Chi-restraints excluded: chain E residue 91 MET Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 91 MET Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 346 ILE Chi-restraints excluded: chain H residue 185 ILE Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain H residue 327 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 325 ASP Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 240 THR Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain M residue 58 THR Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain O residue 60 MET Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain S residue 325 ASP Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 223 MET Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 81 THR Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 114 LYS Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 59 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 130 THR Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 81 THR Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 177 THR Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 130 THR Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 120 SER Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 81 THR Chi-restraints excluded: chain j residue 88 VAL Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 118 ASN Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 81 THR Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain m residue 176 SER Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 78 ASP Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 177 THR Chi-restraints excluded: chain s residue 23 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 69 LYS Chi-restraints excluded: chain s residue 81 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 145 GLU Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 145 GLU Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 81 THR Chi-restraints excluded: chain v residue 114 LYS Chi-restraints excluded: chain v residue 118 ASN Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain v residue 177 THR Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 81 THR Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 150 ILE Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 155 GLU Chi-restraints excluded: chain y residue 177 THR Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 177 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1191 optimal weight: 1.9990 chunk 906 optimal weight: 4.9990 chunk 626 optimal weight: 2.9990 chunk 133 optimal weight: 0.0770 chunk 575 optimal weight: 7.9990 chunk 810 optimal weight: 2.9990 chunk 1210 optimal weight: 3.9990 chunk 1281 optimal weight: 3.9990 chunk 632 optimal weight: 4.9990 chunk 1147 optimal weight: 0.8980 chunk 345 optimal weight: 5.9990 overall best weight: 1.7944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 237 ASN ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 186 ASN ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 301 GLN L 237 ASN U 61 GLN ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 118 ASN ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 118 ASN ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** i 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 121 ASN ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 118 ASN ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 121 ASN ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8718 moved from start: 0.3064 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 100126 Z= 0.249 Angle : 0.545 10.089 135928 Z= 0.287 Chirality : 0.044 0.149 16042 Planarity : 0.003 0.049 18174 Dihedral : 4.956 58.452 14290 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 4.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 3.56 % Allowed : 17.35 % Favored : 79.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.08 (0.07), residues: 13130 helix: 1.77 (0.11), residues: 2184 sheet: -0.60 (0.08), residues: 3978 loop : -1.64 (0.07), residues: 6968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP p 200 HIS 0.002 0.001 HIS d 141 PHE 0.014 0.001 PHE T 38 TYR 0.016 0.002 TYR q 191 ARG 0.005 0.000 ARG s 183 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1435 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1048 time to evaluate : 9.026 Fit side-chains REVERT: A 223 MET cc_start: 0.8085 (mtp) cc_final: 0.7722 (mtp) REVERT: B 195 THR cc_start: 0.9115 (OUTLIER) cc_final: 0.8869 (t) REVERT: B 248 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7780 (pt0) REVERT: D 95 LYS cc_start: 0.9085 (mmtt) cc_final: 0.8764 (mmtm) REVERT: D 330 LEU cc_start: 0.9531 (mt) cc_final: 0.9265 (mt) REVERT: D 344 GLU cc_start: 0.8281 (tm-30) cc_final: 0.7887 (tm-30) REVERT: E 63 LYS cc_start: 0.9226 (mttt) cc_final: 0.8881 (mtpt) REVERT: E 344 GLU cc_start: 0.8286 (tm-30) cc_final: 0.8052 (tm-30) REVERT: F 233 LYS cc_start: 0.9131 (ptpt) cc_final: 0.8849 (ptmm) REVERT: G 173 GLU cc_start: 0.7538 (tp30) cc_final: 0.7218 (tp30) REVERT: G 198 ASP cc_start: 0.7551 (t70) cc_final: 0.6852 (t0) REVERT: I 198 ASP cc_start: 0.7087 (t70) cc_final: 0.6872 (t0) REVERT: K 95 LYS cc_start: 0.9042 (mmtt) cc_final: 0.8705 (mmtm) REVERT: L 63 LYS cc_start: 0.9167 (mttt) cc_final: 0.8727 (mtpt) REVERT: L 95 LYS cc_start: 0.9181 (mmtt) cc_final: 0.8842 (mmtm) REVERT: L 155 GLU cc_start: 0.8607 (OUTLIER) cc_final: 0.8233 (mt-10) REVERT: L 344 GLU cc_start: 0.8041 (tm-30) cc_final: 0.7827 (tm-30) REVERT: M 104 MET cc_start: 0.9043 (tpp) cc_final: 0.8723 (tpp) REVERT: N 333 MET cc_start: 0.8755 (mtp) cc_final: 0.8511 (mtp) REVERT: O 173 GLU cc_start: 0.7689 (tp30) cc_final: 0.7213 (tp30) REVERT: P 173 GLU cc_start: 0.7761 (tp30) cc_final: 0.7515 (tp30) REVERT: Q 173 GLU cc_start: 0.7651 (tp30) cc_final: 0.7373 (tp30) REVERT: R 223 MET cc_start: 0.8429 (tpp) cc_final: 0.7980 (mmm) REVERT: S 344 GLU cc_start: 0.8136 (tm-30) cc_final: 0.7781 (tm-30) REVERT: T 14 GLU cc_start: 0.8693 (pt0) cc_final: 0.8437 (pt0) REVERT: T 198 ASP cc_start: 0.6852 (t70) cc_final: 0.6358 (t0) REVERT: T 333 MET cc_start: 0.8675 (mtp) cc_final: 0.8392 (mtm) REVERT: U 344 GLU cc_start: 0.8480 (tm-30) cc_final: 0.8267 (tm-30) REVERT: V 27 ASP cc_start: 0.8581 (OUTLIER) cc_final: 0.8334 (t0) REVERT: V 95 LYS cc_start: 0.9161 (mmtt) cc_final: 0.8895 (mmtm) REVERT: V 344 GLU cc_start: 0.8209 (tm-30) cc_final: 0.7930 (tm-30) REVERT: W 60 MET cc_start: 0.8967 (ttm) cc_final: 0.8719 (ttm) REVERT: W 344 GLU cc_start: 0.7961 (tm-30) cc_final: 0.7624 (tm-30) REVERT: X 63 LYS cc_start: 0.9098 (mttt) cc_final: 0.8890 (mtmm) REVERT: Y 95 LYS cc_start: 0.9126 (mmtt) cc_final: 0.8845 (mmtm) REVERT: Y 104 MET cc_start: 0.8793 (mmm) cc_final: 0.8189 (tpp) REVERT: Y 155 GLU cc_start: 0.8514 (pt0) cc_final: 0.8068 (mt-10) REVERT: Y 177 MET cc_start: 0.8713 (tpt) cc_final: 0.8384 (tpt) REVERT: Y 333 MET cc_start: 0.9007 (mtm) cc_final: 0.8690 (mtm) REVERT: Z 198 ASP cc_start: 0.6573 (t70) cc_final: 0.6225 (t0) REVERT: Z 333 MET cc_start: 0.8848 (mtm) cc_final: 0.8623 (mtm) REVERT: a 78 ASP cc_start: 0.8291 (p0) cc_final: 0.7736 (p0) REVERT: a 103 MET cc_start: 0.8657 (ptm) cc_final: 0.8360 (ppp) REVERT: c 55 ASP cc_start: 0.8152 (m-30) cc_final: 0.7935 (m-30) REVERT: c 80 LYS cc_start: 0.8992 (ptmm) cc_final: 0.8659 (ttpp) REVERT: c 118 ASN cc_start: 0.9033 (OUTLIER) cc_final: 0.8473 (p0) REVERT: d 53 ILE cc_start: 0.9590 (OUTLIER) cc_final: 0.9342 (mm) REVERT: d 114 LYS cc_start: 0.9393 (ptpp) cc_final: 0.8987 (ptpp) REVERT: e 121 ASN cc_start: 0.8586 (OUTLIER) cc_final: 0.8282 (t0) REVERT: e 183 ARG cc_start: 0.8380 (OUTLIER) cc_final: 0.8054 (mtt90) REVERT: h 114 LYS cc_start: 0.9372 (ptpp) cc_final: 0.9039 (ptpp) REVERT: i 104 GLU cc_start: 0.8111 (tp30) cc_final: 0.7669 (tm-30) REVERT: i 198 MET cc_start: 0.9036 (ttp) cc_final: 0.8681 (mtp) REVERT: j 114 LYS cc_start: 0.9112 (pttm) cc_final: 0.8874 (pttm) REVERT: k 103 MET cc_start: 0.8554 (ptm) cc_final: 0.8266 (ppp) REVERT: k 104 GLU cc_start: 0.7550 (tp30) cc_final: 0.7245 (tm-30) REVERT: k 114 LYS cc_start: 0.8854 (ptmm) cc_final: 0.8546 (pttp) REVERT: k 185 GLU cc_start: 0.7867 (tt0) cc_final: 0.7492 (tt0) REVERT: k 211 MET cc_start: 0.6882 (mmt) cc_final: 0.6577 (mmm) REVERT: l 104 GLU cc_start: 0.7891 (mp0) cc_final: 0.7652 (mp0) REVERT: l 211 MET cc_start: 0.7148 (mmt) cc_final: 0.6768 (mmm) REVERT: m 104 GLU cc_start: 0.7682 (mp0) cc_final: 0.7466 (mp0) REVERT: m 198 MET cc_start: 0.8808 (ttm) cc_final: 0.8446 (mtp) REVERT: n 104 GLU cc_start: 0.8255 (tm-30) cc_final: 0.7476 (tm-30) REVERT: p 104 GLU cc_start: 0.7642 (tm-30) cc_final: 0.7036 (tm-30) REVERT: p 145 GLU cc_start: 0.8680 (OUTLIER) cc_final: 0.8450 (pt0) REVERT: p 155 GLU cc_start: 0.8329 (pm20) cc_final: 0.8076 (pm20) REVERT: q 198 MET cc_start: 0.9064 (ttm) cc_final: 0.8743 (mtp) REVERT: r 62 GLN cc_start: 0.8518 (tt0) cc_final: 0.8178 (pt0) REVERT: r 211 MET cc_start: 0.7084 (mmt) cc_final: 0.6764 (mmm) REVERT: s 114 LYS cc_start: 0.9312 (ptpp) cc_final: 0.9035 (pttp) REVERT: s 121 ASN cc_start: 0.8642 (OUTLIER) cc_final: 0.8416 (t0) REVERT: t 185 GLU cc_start: 0.8438 (tt0) cc_final: 0.8110 (tt0) REVERT: u 114 LYS cc_start: 0.9138 (ptpp) cc_final: 0.8842 (pttp) REVERT: v 177 THR cc_start: 0.9419 (OUTLIER) cc_final: 0.9181 (m) REVERT: y 63 GLU cc_start: 0.8288 (mm-30) cc_final: 0.8041 (mm-30) REVERT: y 114 LYS cc_start: 0.9383 (ptpp) cc_final: 0.8861 (ptmm) REVERT: y 145 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.8120 (pp20) REVERT: y 211 MET cc_start: 0.6492 (mmt) cc_final: 0.6276 (mmm) outliers start: 387 outliers final: 314 residues processed: 1343 average time/residue: 0.8770 time to fit residues: 2031.3484 Evaluate side-chains 1341 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 1016 time to evaluate : 8.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 46 MET Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 325 ASP Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 58 THR Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain D residue 260 ASN Chi-restraints excluded: chain E residue 91 MET Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain H residue 325 ASP Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 195 THR Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 325 ASP Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 1 GLU Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 177 MET Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 155 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 14 GLU Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 248 GLU Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 60 MET Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 91 TYR Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 194 GLU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 78 ASP Chi-restraints excluded: chain b residue 114 LYS Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 130 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain g residue 30 ILE Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 120 SER Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 81 THR Chi-restraints excluded: chain j residue 88 VAL Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 154 THR Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 78 ASP Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 81 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 145 GLU Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 193 ASN Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 121 ASN Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 81 THR Chi-restraints excluded: chain v residue 118 ASN Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain v residue 177 THR Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 177 THR Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1067 optimal weight: 2.9990 chunk 727 optimal weight: 2.9990 chunk 18 optimal weight: 10.0000 chunk 954 optimal weight: 5.9990 chunk 528 optimal weight: 3.9990 chunk 1093 optimal weight: 4.9990 chunk 885 optimal weight: 6.9990 chunk 1 optimal weight: 3.9990 chunk 654 optimal weight: 0.9980 chunk 1150 optimal weight: 1.9990 chunk 323 optimal weight: 5.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 237 ASN ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 301 GLN ** P 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 237 ASN U 61 GLN ** V 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 61 GLN ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 121 ASN ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 62 GLN t 121 ASN ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8743 moved from start: 0.3207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 100126 Z= 0.349 Angle : 0.599 10.732 135928 Z= 0.315 Chirality : 0.045 0.152 16042 Planarity : 0.004 0.047 18174 Dihedral : 5.112 57.771 14281 Min Nonbonded Distance : 2.178 Molprobity Statistics. All-atom Clashscore : 4.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.73 % Favored : 95.27 % Rotamer: Outliers : 4.24 % Allowed : 17.89 % Favored : 77.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.07), residues: 13130 helix: 1.54 (0.11), residues: 2340 sheet: -0.51 (0.08), residues: 3926 loop : -1.80 (0.07), residues: 6864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP p 200 HIS 0.002 0.001 HIS d 141 PHE 0.016 0.001 PHE F 38 TYR 0.019 0.002 TYR x 191 ARG 0.005 0.000 ARG S 200 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1478 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 1017 time to evaluate : 9.360 Fit side-chains REVERT: A 223 MET cc_start: 0.8158 (mtp) cc_final: 0.7749 (mtp) REVERT: B 195 THR cc_start: 0.9075 (OUTLIER) cc_final: 0.8831 (t) REVERT: B 248 GLU cc_start: 0.8110 (mt-10) cc_final: 0.7883 (pt0) REVERT: C 69 MET cc_start: 0.8481 (mmm) cc_final: 0.8113 (mmm) REVERT: D 95 LYS cc_start: 0.9124 (mmtt) cc_final: 0.8767 (mmtm) REVERT: D 344 GLU cc_start: 0.8328 (tm-30) cc_final: 0.7957 (tm-30) REVERT: E 63 LYS cc_start: 0.9243 (mttt) cc_final: 0.8881 (mtpt) REVERT: F 233 LYS cc_start: 0.9176 (ptpt) cc_final: 0.8887 (ptmm) REVERT: G 173 GLU cc_start: 0.7582 (tp30) cc_final: 0.7356 (tp30) REVERT: G 198 ASP cc_start: 0.7613 (t70) cc_final: 0.6823 (t0) REVERT: G 327 MET cc_start: 0.8696 (OUTLIER) cc_final: 0.8184 (mtp) REVERT: G 344 GLU cc_start: 0.8223 (tm-30) cc_final: 0.7889 (tm-30) REVERT: I 155 GLU cc_start: 0.8678 (OUTLIER) cc_final: 0.8273 (mt-10) REVERT: I 198 ASP cc_start: 0.7173 (t70) cc_final: 0.6857 (t0) REVERT: I 342 LYS cc_start: 0.9190 (ttpt) cc_final: 0.8979 (ttpt) REVERT: J 173 GLU cc_start: 0.7820 (tp30) cc_final: 0.7451 (tp30) REVERT: K 95 LYS cc_start: 0.9026 (mmtt) cc_final: 0.8708 (mmtm) REVERT: K 344 GLU cc_start: 0.8271 (tm-30) cc_final: 0.7643 (tm-30) REVERT: L 63 LYS cc_start: 0.9183 (mttt) cc_final: 0.8748 (mtpt) REVERT: L 155 GLU cc_start: 0.8630 (OUTLIER) cc_final: 0.8250 (mt-10) REVERT: L 344 GLU cc_start: 0.8071 (tm-30) cc_final: 0.7794 (tm-30) REVERT: M 104 MET cc_start: 0.9064 (tpp) cc_final: 0.8629 (tpp) REVERT: O 173 GLU cc_start: 0.7727 (tp30) cc_final: 0.7234 (tp30) REVERT: O 344 GLU cc_start: 0.8214 (tm-30) cc_final: 0.7898 (tm-30) REVERT: P 173 GLU cc_start: 0.7644 (tp30) cc_final: 0.7384 (tp30) REVERT: Q 173 GLU cc_start: 0.7878 (tp30) cc_final: 0.7512 (tp30) REVERT: R 223 MET cc_start: 0.8493 (tpp) cc_final: 0.8080 (mmm) REVERT: S 61 GLN cc_start: 0.8350 (mt0) cc_final: 0.8057 (mm-40) REVERT: S 325 ASP cc_start: 0.8737 (OUTLIER) cc_final: 0.8470 (m-30) REVERT: S 344 GLU cc_start: 0.8156 (tm-30) cc_final: 0.7720 (tm-30) REVERT: T 14 GLU cc_start: 0.8697 (pt0) cc_final: 0.8447 (pt0) REVERT: V 27 ASP cc_start: 0.8601 (OUTLIER) cc_final: 0.8359 (t0) REVERT: V 95 LYS cc_start: 0.9174 (mmtt) cc_final: 0.8895 (mmtm) REVERT: V 344 GLU cc_start: 0.8343 (tm-30) cc_final: 0.8050 (tm-30) REVERT: W 60 MET cc_start: 0.8990 (ttm) cc_final: 0.8746 (ttm) REVERT: W 344 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7564 (tm-30) REVERT: X 63 LYS cc_start: 0.9112 (mttt) cc_final: 0.8909 (mtmm) REVERT: Y 69 MET cc_start: 0.8837 (mmm) cc_final: 0.8065 (mmt) REVERT: Y 95 LYS cc_start: 0.9117 (mmtt) cc_final: 0.8844 (mmtm) REVERT: Y 104 MET cc_start: 0.8797 (mmm) cc_final: 0.8240 (tpp) REVERT: Y 155 GLU cc_start: 0.8535 (pt0) cc_final: 0.8113 (mt-10) REVERT: Y 177 MET cc_start: 0.8779 (tpt) cc_final: 0.8447 (tpt) REVERT: Y 333 MET cc_start: 0.8996 (mtm) cc_final: 0.8684 (mtm) REVERT: Z 198 ASP cc_start: 0.6579 (t70) cc_final: 0.6232 (t0) REVERT: a 118 ASN cc_start: 0.8775 (OUTLIER) cc_final: 0.8240 (p0) REVERT: b 81 THR cc_start: 0.9522 (OUTLIER) cc_final: 0.9269 (p) REVERT: d 53 ILE cc_start: 0.9616 (OUTLIER) cc_final: 0.9380 (mm) REVERT: e 53 ILE cc_start: 0.9604 (OUTLIER) cc_final: 0.9247 (mm) REVERT: e 121 ASN cc_start: 0.8593 (OUTLIER) cc_final: 0.8304 (t0) REVERT: e 183 ARG cc_start: 0.8368 (OUTLIER) cc_final: 0.8059 (mtt90) REVERT: g 38 ASN cc_start: 0.8245 (OUTLIER) cc_final: 0.7443 (t0) REVERT: h 104 GLU cc_start: 0.7287 (tm-30) cc_final: 0.6717 (tm-30) REVERT: h 114 LYS cc_start: 0.9392 (ptpp) cc_final: 0.9085 (ptpp) REVERT: i 104 GLU cc_start: 0.8127 (tp30) cc_final: 0.7634 (tm-30) REVERT: i 198 MET cc_start: 0.9062 (ttp) cc_final: 0.8737 (mtp) REVERT: j 103 MET cc_start: 0.8621 (ttp) cc_final: 0.8098 (tmm) REVERT: j 104 GLU cc_start: 0.8046 (tm-30) cc_final: 0.7809 (tm-30) REVERT: j 114 LYS cc_start: 0.9136 (pttm) cc_final: 0.8889 (pttm) REVERT: k 103 MET cc_start: 0.8574 (ptm) cc_final: 0.8139 (tmm) REVERT: k 104 GLU cc_start: 0.7608 (tp30) cc_final: 0.7220 (tm-30) REVERT: k 114 LYS cc_start: 0.8798 (ptmm) cc_final: 0.8498 (pttp) REVERT: k 176 SER cc_start: 0.9400 (OUTLIER) cc_final: 0.9180 (t) REVERT: l 211 MET cc_start: 0.7174 (mmt) cc_final: 0.6849 (mmm) REVERT: m 104 GLU cc_start: 0.7680 (mp0) cc_final: 0.7464 (mp0) REVERT: m 198 MET cc_start: 0.8697 (ttm) cc_final: 0.8321 (mtp) REVERT: n 104 GLU cc_start: 0.8118 (tm-30) cc_final: 0.7081 (tm-30) REVERT: p 104 GLU cc_start: 0.7748 (tm-30) cc_final: 0.7016 (tm-30) REVERT: p 145 GLU cc_start: 0.8772 (OUTLIER) cc_final: 0.8521 (pt0) REVERT: s 114 LYS cc_start: 0.9328 (ptpp) cc_final: 0.9062 (pttp) REVERT: s 121 ASN cc_start: 0.8575 (OUTLIER) cc_final: 0.8361 (t0) REVERT: s 145 GLU cc_start: 0.8641 (OUTLIER) cc_final: 0.8409 (tt0) REVERT: t 185 GLU cc_start: 0.8457 (tt0) cc_final: 0.8155 (tt0) REVERT: t 194 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7952 (mt-10) REVERT: u 53 ILE cc_start: 0.9262 (OUTLIER) cc_final: 0.8914 (mm) REVERT: v 104 GLU cc_start: 0.7875 (mp0) cc_final: 0.7548 (mp0) REVERT: v 177 THR cc_start: 0.9409 (OUTLIER) cc_final: 0.9188 (m) REVERT: x 78 ASP cc_start: 0.8586 (p0) cc_final: 0.8379 (p0) REVERT: y 63 GLU cc_start: 0.8330 (mm-30) cc_final: 0.8072 (mm-30) REVERT: y 103 MET cc_start: 0.8556 (ptt) cc_final: 0.8221 (ptt) REVERT: y 114 LYS cc_start: 0.9364 (ptpp) cc_final: 0.8874 (ptmm) REVERT: y 145 GLU cc_start: 0.8490 (OUTLIER) cc_final: 0.8123 (pp20) REVERT: z 183 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7906 (mtt90) outliers start: 461 outliers final: 384 residues processed: 1389 average time/residue: 0.8663 time to fit residues: 2089.1276 Evaluate side-chains 1408 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1003 time to evaluate : 9.004 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 46 MET Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 325 ASP Chi-restraints excluded: chain C residue 8 SER Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 58 THR Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain D residue 260 ASN Chi-restraints excluded: chain D residue 325 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain G residue 327 MET Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain I residue 46 MET Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 325 ASP Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 260 ASN Chi-restraints excluded: chain K residue 325 ASP Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 58 THR Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 325 ASP Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 1 GLU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 48 SER Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 260 ASN Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 91 MET Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 155 GLU Chi-restraints excluded: chain S residue 185 ILE Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain S residue 325 ASP Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 325 ASP Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 95 LYS Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain W residue 325 ASP Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 248 GLU Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 30 ILE Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 194 GLU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 114 LYS Chi-restraints excluded: chain b residue 124 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 118 ASN Chi-restraints excluded: chain c residue 124 SER Chi-restraints excluded: chain c residue 130 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 59 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 69 LYS Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain f residue 145 GLU Chi-restraints excluded: chain g residue 25 VAL Chi-restraints excluded: chain g residue 30 ILE Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 120 SER Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 176 SER Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 81 THR Chi-restraints excluded: chain j residue 88 VAL Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 69 LYS Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain k residue 176 SER Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 154 THR Chi-restraints excluded: chain l residue 167 THR Chi-restraints excluded: chain l residue 176 SER Chi-restraints excluded: chain m residue 25 VAL Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 88 VAL Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 10 VAL Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 81 THR Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 154 THR Chi-restraints excluded: chain o residue 176 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 23 VAL Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 176 SER Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 10 VAL Chi-restraints excluded: chain r residue 23 VAL Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 78 ASP Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain s residue 10 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 55 ASP Chi-restraints excluded: chain s residue 81 THR Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 121 ASN Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 145 GLU Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 193 ASN Chi-restraints excluded: chain t residue 10 VAL Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 121 ASN Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 145 GLU Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 46 GLU Chi-restraints excluded: chain v residue 59 ILE Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain v residue 177 THR Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 10 VAL Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 154 THR Chi-restraints excluded: chain y residue 177 THR Chi-restraints excluded: chain z residue 7 LYS Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 80 LYS Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 183 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 431 optimal weight: 5.9990 chunk 1154 optimal weight: 0.8980 chunk 253 optimal weight: 8.9990 chunk 752 optimal weight: 4.9990 chunk 316 optimal weight: 3.9990 chunk 1282 optimal weight: 5.9990 chunk 1065 optimal weight: 0.9990 chunk 594 optimal weight: 0.8980 chunk 106 optimal weight: 5.9990 chunk 424 optimal weight: 0.8980 chunk 673 optimal weight: 7.9990 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 301 GLN ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 121 ASN ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8714 moved from start: 0.3317 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 100126 Z= 0.220 Angle : 0.528 11.279 135928 Z= 0.276 Chirality : 0.044 0.148 16042 Planarity : 0.003 0.050 18174 Dihedral : 4.776 57.228 14278 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.47 % Favored : 96.53 % Rotamer: Outliers : 3.76 % Allowed : 18.83 % Favored : 77.41 % 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: -0.95 (0.07), residues: 13130 helix: 1.92 (0.11), residues: 2184 sheet: -0.53 (0.08), residues: 3978 loop : -1.57 (0.07), residues: 6968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP p 200 HIS 0.001 0.000 HIS d 141 PHE 0.012 0.001 PHE T 38 TYR 0.015 0.001 TYR r 191 ARG 0.004 0.000 ARG s 183 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1450 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 1041 time to evaluate : 9.074 Fit side-chains revert: symmetry clash REVERT: A 223 MET cc_start: 0.8153 (mtp) cc_final: 0.7722 (mtp) REVERT: B 195 THR cc_start: 0.9005 (OUTLIER) cc_final: 0.8767 (t) REVERT: B 248 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7732 (pt0) REVERT: D 95 LYS cc_start: 0.9101 (mmtt) cc_final: 0.8736 (mmtm) REVERT: D 330 LEU cc_start: 0.9543 (mt) cc_final: 0.9281 (mt) REVERT: D 344 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7831 (tm-30) REVERT: E 63 LYS cc_start: 0.9239 (mttt) cc_final: 0.8887 (mtpt) REVERT: F 233 LYS cc_start: 0.9078 (ptpt) cc_final: 0.8845 (ptmm) REVERT: G 198 ASP cc_start: 0.7472 (t70) cc_final: 0.6667 (t0) REVERT: G 344 GLU cc_start: 0.8281 (tm-30) cc_final: 0.7908 (tm-30) REVERT: H 217 LEU cc_start: 0.9235 (mt) cc_final: 0.8900 (mt) REVERT: I 198 ASP cc_start: 0.7086 (t70) cc_final: 0.6832 (t0) REVERT: I 342 LYS cc_start: 0.9186 (ttpt) cc_final: 0.8773 (ttpt) REVERT: J 173 GLU cc_start: 0.7821 (tp30) cc_final: 0.7411 (tp30) REVERT: J 198 ASP cc_start: 0.6377 (t0) cc_final: 0.5987 (t0) REVERT: K 95 LYS cc_start: 0.9049 (mmtt) cc_final: 0.8726 (mmtm) REVERT: L 63 LYS cc_start: 0.9164 (mttt) cc_final: 0.8740 (mtpt) REVERT: L 155 GLU cc_start: 0.8596 (OUTLIER) cc_final: 0.8223 (mt-10) REVERT: L 344 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7642 (tm-30) REVERT: M 104 MET cc_start: 0.9052 (tpp) cc_final: 0.8563 (tpp) REVERT: O 173 GLU cc_start: 0.7666 (tp30) cc_final: 0.7281 (tp30) REVERT: P 223 MET cc_start: 0.8663 (tpp) cc_final: 0.7922 (mpp) REVERT: Q 173 GLU cc_start: 0.7975 (tp30) cc_final: 0.7612 (tp30) REVERT: R 223 MET cc_start: 0.8472 (tpp) cc_final: 0.8077 (mmm) REVERT: R 344 GLU cc_start: 0.8182 (tm-30) cc_final: 0.7523 (tm-30) REVERT: S 344 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7585 (tm-30) REVERT: T 14 GLU cc_start: 0.8674 (pt0) cc_final: 0.8448 (pt0) REVERT: U 333 MET cc_start: 0.8965 (mtp) cc_final: 0.8603 (mtp) REVERT: V 27 ASP cc_start: 0.8571 (OUTLIER) cc_final: 0.8330 (t0) REVERT: V 95 LYS cc_start: 0.9173 (mmtt) cc_final: 0.8897 (mmtm) REVERT: V 344 GLU cc_start: 0.8349 (tm-30) cc_final: 0.8028 (tm-30) REVERT: W 60 MET cc_start: 0.8985 (ttm) cc_final: 0.8772 (ttm) REVERT: W 344 GLU cc_start: 0.7948 (tm-30) cc_final: 0.7554 (tm-30) REVERT: X 63 LYS cc_start: 0.9091 (mttt) cc_final: 0.8889 (mtmm) REVERT: X 173 GLU cc_start: 0.7897 (tp30) cc_final: 0.7643 (tp30) REVERT: Y 69 MET cc_start: 0.8803 (mmm) cc_final: 0.7993 (mmt) REVERT: Y 95 LYS cc_start: 0.9108 (mmtt) cc_final: 0.8836 (mmtm) REVERT: Y 104 MET cc_start: 0.8756 (mmm) cc_final: 0.8340 (tpp) REVERT: Y 155 GLU cc_start: 0.8475 (pt0) cc_final: 0.8036 (mt-10) REVERT: Y 333 MET cc_start: 0.9002 (mtm) cc_final: 0.8736 (mtm) REVERT: Z 198 ASP cc_start: 0.6638 (t70) cc_final: 0.6277 (t0) REVERT: a 78 ASP cc_start: 0.8214 (p0) cc_final: 0.7642 (p0) REVERT: b 81 THR cc_start: 0.9452 (OUTLIER) cc_final: 0.9232 (p) REVERT: d 53 ILE cc_start: 0.9600 (OUTLIER) cc_final: 0.9357 (mm) REVERT: d 114 LYS cc_start: 0.9416 (ptpp) cc_final: 0.9154 (ptpp) REVERT: e 53 ILE cc_start: 0.9579 (OUTLIER) cc_final: 0.9208 (mm) REVERT: e 121 ASN cc_start: 0.8603 (OUTLIER) cc_final: 0.8320 (t0) REVERT: e 183 ARG cc_start: 0.8356 (OUTLIER) cc_final: 0.7987 (mtt90) REVERT: f 53 ILE cc_start: 0.9548 (OUTLIER) cc_final: 0.9239 (mm) REVERT: g 38 ASN cc_start: 0.8099 (OUTLIER) cc_final: 0.7317 (t0) REVERT: h 104 GLU cc_start: 0.7172 (tm-30) cc_final: 0.6681 (tm-30) REVERT: h 114 LYS cc_start: 0.9360 (ptpp) cc_final: 0.9073 (ptpp) REVERT: i 104 GLU cc_start: 0.8072 (tp30) cc_final: 0.7546 (tm-30) REVERT: i 194 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7896 (mt-10) REVERT: i 198 MET cc_start: 0.9031 (ttp) cc_final: 0.8724 (mtp) REVERT: j 103 MET cc_start: 0.8470 (ttp) cc_final: 0.7900 (tmm) REVERT: j 104 GLU cc_start: 0.7981 (tm-30) cc_final: 0.7773 (tm-30) REVERT: j 114 LYS cc_start: 0.9047 (pttm) cc_final: 0.8810 (pttm) REVERT: k 103 MET cc_start: 0.8483 (ptm) cc_final: 0.8248 (ppp) REVERT: k 104 GLU cc_start: 0.7543 (tp30) cc_final: 0.7190 (tm-30) REVERT: k 114 LYS cc_start: 0.8855 (ptmm) cc_final: 0.8577 (pttp) REVERT: k 185 GLU cc_start: 0.7955 (tt0) cc_final: 0.7542 (tt0) REVERT: l 211 MET cc_start: 0.7113 (mmt) cc_final: 0.6811 (mmm) REVERT: m 104 GLU cc_start: 0.7597 (mp0) cc_final: 0.7361 (mp0) REVERT: m 198 MET cc_start: 0.8806 (ttm) cc_final: 0.8450 (mtp) REVERT: n 104 GLU cc_start: 0.8195 (tm-30) cc_final: 0.6998 (tm-30) REVERT: p 104 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7014 (tm-30) REVERT: p 145 GLU cc_start: 0.8647 (OUTLIER) cc_final: 0.8426 (pt0) REVERT: p 155 GLU cc_start: 0.8310 (pm20) cc_final: 0.8088 (pm20) REVERT: r 62 GLN cc_start: 0.8430 (tt0) cc_final: 0.8049 (pt0) REVERT: s 114 LYS cc_start: 0.9331 (ptpp) cc_final: 0.9050 (pttp) REVERT: s 145 GLU cc_start: 0.8582 (OUTLIER) cc_final: 0.8376 (tt0) REVERT: t 185 GLU cc_start: 0.8432 (tt0) cc_final: 0.8130 (tt0) REVERT: t 194 GLU cc_start: 0.8171 (mt-10) cc_final: 0.7922 (mt-10) REVERT: u 53 ILE cc_start: 0.9280 (OUTLIER) cc_final: 0.8978 (mm) REVERT: v 104 GLU cc_start: 0.7815 (mp0) cc_final: 0.7486 (mp0) REVERT: y 63 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7909 (mm-30) REVERT: y 114 LYS cc_start: 0.9396 (ptpp) cc_final: 0.8864 (ptmm) REVERT: y 145 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.8093 (pp20) REVERT: y 211 MET cc_start: 0.6541 (mmt) cc_final: 0.6153 (mmm) REVERT: z 61 LEU cc_start: 0.9117 (mt) cc_final: 0.8886 (mt) REVERT: z 183 ARG cc_start: 0.8167 (OUTLIER) cc_final: 0.7782 (mtt90) outliers start: 409 outliers final: 348 residues processed: 1369 average time/residue: 0.9549 time to fit residues: 2284.1727 Evaluate side-chains 1377 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1014 time to evaluate : 9.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain B residue 46 MET Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 325 ASP Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 58 THR Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain D residue 260 ASN Chi-restraints excluded: chain D residue 325 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 325 ASP Chi-restraints excluded: chain I residue 346 ILE Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 325 ASP Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 325 ASP Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 324 MET Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 70 VAL Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 1 GLU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 91 MET Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 240 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 8 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 155 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 8 SER Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 325 ASP Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain W residue 325 ASP Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 185 ILE Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 30 ILE Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 91 TYR Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 194 GLU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 78 ASP Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 53 ILE Chi-restraints excluded: chain f residue 69 LYS Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain g residue 30 ILE Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 130 THR Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 88 VAL Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 38 ASN Chi-restraints excluded: chain k residue 69 LYS Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 154 THR Chi-restraints excluded: chain l residue 176 SER Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 30 ILE Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 154 THR Chi-restraints excluded: chain o residue 176 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain p residue 177 THR Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 179 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 55 ASP Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 145 GLU Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 121 ASN Chi-restraints excluded: chain t residue 130 THR Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 167 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 167 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 121 ASN Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 130 THR Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 154 THR Chi-restraints excluded: chain y residue 177 THR Chi-restraints excluded: chain z residue 7 LYS Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 183 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1236 optimal weight: 5.9990 chunk 144 optimal weight: 0.9990 chunk 730 optimal weight: 0.9990 chunk 936 optimal weight: 0.0770 chunk 725 optimal weight: 6.9990 chunk 1079 optimal weight: 4.9990 chunk 716 optimal weight: 6.9990 chunk 1278 optimal weight: 3.9990 chunk 799 optimal weight: 4.9990 chunk 779 optimal weight: 0.9980 chunk 590 optimal weight: 7.9990 overall best weight: 1.4144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** i 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 121 ASN ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8707 moved from start: 0.3402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 100126 Z= 0.206 Angle : 0.519 11.943 135928 Z= 0.271 Chirality : 0.043 0.145 16042 Planarity : 0.003 0.050 18174 Dihedral : 4.625 57.776 14272 Min Nonbonded Distance : 2.206 Molprobity Statistics. All-atom Clashscore : 4.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.92 % Favored : 96.08 % Rotamer: Outliers : 3.75 % Allowed : 19.21 % Favored : 77.03 % 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: -0.71 (0.07), residues: 13130 helix: 2.00 (0.11), residues: 2184 sheet: -0.24 (0.08), residues: 4264 loop : -1.50 (0.07), residues: 6682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP p 200 HIS 0.001 0.000 HIS d 141 PHE 0.012 0.001 PHE T 38 TYR 0.016 0.001 TYR Q 191 ARG 0.004 0.000 ARG x 183 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1439 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 1031 time to evaluate : 9.183 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 223 MET cc_start: 0.8182 (mtp) cc_final: 0.7749 (mtp) REVERT: B 195 THR cc_start: 0.8997 (OUTLIER) cc_final: 0.8754 (t) REVERT: B 248 GLU cc_start: 0.7968 (mt-10) cc_final: 0.7767 (pt0) REVERT: C 69 MET cc_start: 0.8746 (mmm) cc_final: 0.8491 (mmm) REVERT: D 95 LYS cc_start: 0.9100 (mmtt) cc_final: 0.8736 (mmtm) REVERT: D 344 GLU cc_start: 0.8145 (tm-30) cc_final: 0.7674 (tm-30) REVERT: E 63 LYS cc_start: 0.9245 (mttt) cc_final: 0.8906 (mtpt) REVERT: F 233 LYS cc_start: 0.9052 (ptpt) cc_final: 0.8817 (ptmm) REVERT: G 198 ASP cc_start: 0.7498 (t70) cc_final: 0.6640 (t0) REVERT: G 233 LYS cc_start: 0.9212 (ptmt) cc_final: 0.9001 (ttmt) REVERT: G 344 GLU cc_start: 0.8243 (tm-30) cc_final: 0.7875 (tm-30) REVERT: I 155 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.8146 (mt-10) REVERT: I 198 ASP cc_start: 0.7192 (t70) cc_final: 0.6910 (t0) REVERT: I 342 LYS cc_start: 0.9181 (ttpt) cc_final: 0.8774 (ttpt) REVERT: J 1 GLU cc_start: 0.6855 (OUTLIER) cc_final: 0.6640 (pm20) REVERT: J 173 GLU cc_start: 0.7764 (tp30) cc_final: 0.7440 (tp30) REVERT: J 198 ASP cc_start: 0.6446 (t0) cc_final: 0.6021 (t0) REVERT: K 95 LYS cc_start: 0.9050 (mmtt) cc_final: 0.8733 (mmtm) REVERT: K 173 GLU cc_start: 0.7883 (tp30) cc_final: 0.7397 (tp30) REVERT: K 344 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7516 (tm-30) REVERT: L 63 LYS cc_start: 0.9159 (mttt) cc_final: 0.8736 (mtpt) REVERT: L 155 GLU cc_start: 0.8585 (OUTLIER) cc_final: 0.8218 (mt-10) REVERT: L 344 GLU cc_start: 0.8097 (tm-30) cc_final: 0.7751 (tm-30) REVERT: M 104 MET cc_start: 0.9011 (tpp) cc_final: 0.8431 (tpp) REVERT: M 260 ASN cc_start: 0.8374 (OUTLIER) cc_final: 0.7785 (p0) REVERT: O 173 GLU cc_start: 0.7678 (tp30) cc_final: 0.7438 (tp30) REVERT: O 342 LYS cc_start: 0.8988 (ttpp) cc_final: 0.8727 (ttpt) REVERT: P 223 MET cc_start: 0.8685 (tpp) cc_final: 0.8096 (mpp) REVERT: Q 173 GLU cc_start: 0.7942 (tp30) cc_final: 0.7647 (tp30) REVERT: R 223 MET cc_start: 0.8465 (tpp) cc_final: 0.8079 (mmm) REVERT: R 344 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7495 (tm-30) REVERT: T 14 GLU cc_start: 0.8662 (pt0) cc_final: 0.8443 (pt0) REVERT: U 333 MET cc_start: 0.8934 (mtp) cc_final: 0.8692 (mtp) REVERT: V 27 ASP cc_start: 0.8577 (OUTLIER) cc_final: 0.8335 (t0) REVERT: V 95 LYS cc_start: 0.9170 (mmtt) cc_final: 0.8898 (mmtm) REVERT: V 344 GLU cc_start: 0.8338 (tm-30) cc_final: 0.8018 (tm-30) REVERT: W 60 MET cc_start: 0.8987 (ttm) cc_final: 0.8769 (ttm) REVERT: W 344 GLU cc_start: 0.7867 (tm-30) cc_final: 0.7525 (tm-30) REVERT: X 46 MET cc_start: 0.9205 (ttt) cc_final: 0.8937 (ttt) REVERT: X 63 LYS cc_start: 0.9090 (mttt) cc_final: 0.8888 (mtmm) REVERT: Y 69 MET cc_start: 0.8802 (mmm) cc_final: 0.8023 (mmt) REVERT: Y 95 LYS cc_start: 0.9100 (mmtt) cc_final: 0.8832 (mmtm) REVERT: Y 104 MET cc_start: 0.8714 (mmm) cc_final: 0.8321 (tpp) REVERT: Y 155 GLU cc_start: 0.8455 (pt0) cc_final: 0.8046 (mt-10) REVERT: Z 198 ASP cc_start: 0.6611 (t70) cc_final: 0.6248 (t0) REVERT: a 78 ASP cc_start: 0.8234 (p0) cc_final: 0.7580 (p0) REVERT: b 81 THR cc_start: 0.9361 (OUTLIER) cc_final: 0.9117 (p) REVERT: b 177 THR cc_start: 0.9191 (OUTLIER) cc_final: 0.8870 (t) REVERT: c 69 LYS cc_start: 0.8856 (OUTLIER) cc_final: 0.8629 (pttt) REVERT: d 53 ILE cc_start: 0.9558 (OUTLIER) cc_final: 0.9304 (mm) REVERT: d 114 LYS cc_start: 0.9376 (ptpp) cc_final: 0.9107 (ptpp) REVERT: e 121 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8337 (t0) REVERT: e 183 ARG cc_start: 0.8346 (OUTLIER) cc_final: 0.7996 (mtt90) REVERT: f 80 LYS cc_start: 0.8501 (ptmm) cc_final: 0.8268 (ttpp) REVERT: f 104 GLU cc_start: 0.8042 (mp0) cc_final: 0.7821 (mp0) REVERT: g 38 ASN cc_start: 0.8077 (OUTLIER) cc_final: 0.7297 (t0) REVERT: h 104 GLU cc_start: 0.7276 (tm-30) cc_final: 0.6783 (tm-30) REVERT: h 114 LYS cc_start: 0.9371 (ptpp) cc_final: 0.9065 (ptpp) REVERT: i 104 GLU cc_start: 0.8048 (tp30) cc_final: 0.7513 (tm-30) REVERT: j 114 LYS cc_start: 0.9052 (pttm) cc_final: 0.8819 (pttm) REVERT: k 103 MET cc_start: 0.8461 (ptm) cc_final: 0.8209 (ppp) REVERT: k 114 LYS cc_start: 0.8856 (ptmm) cc_final: 0.8585 (pttp) REVERT: k 185 GLU cc_start: 0.7926 (tt0) cc_final: 0.7518 (tt0) REVERT: l 211 MET cc_start: 0.7172 (mmt) cc_final: 0.6896 (mmm) REVERT: m 104 GLU cc_start: 0.7577 (mp0) cc_final: 0.7331 (mp0) REVERT: m 198 MET cc_start: 0.8821 (ttm) cc_final: 0.8436 (mtp) REVERT: n 104 GLU cc_start: 0.8175 (tm-30) cc_final: 0.6974 (tm-30) REVERT: p 104 GLU cc_start: 0.7719 (tm-30) cc_final: 0.6993 (tm-30) REVERT: p 145 GLU cc_start: 0.8632 (OUTLIER) cc_final: 0.8412 (pt0) REVERT: r 62 GLN cc_start: 0.8410 (tt0) cc_final: 0.8042 (pt0) REVERT: r 103 MET cc_start: 0.8075 (tmm) cc_final: 0.7720 (tmm) REVERT: r 211 MET cc_start: 0.7209 (mmt) cc_final: 0.6766 (mmm) REVERT: s 114 LYS cc_start: 0.9309 (ptpp) cc_final: 0.9040 (pttp) REVERT: s 150 ILE cc_start: 0.8463 (OUTLIER) cc_final: 0.8229 (pt) REVERT: t 185 GLU cc_start: 0.8435 (tt0) cc_final: 0.8146 (tt0) REVERT: u 53 ILE cc_start: 0.9263 (OUTLIER) cc_final: 0.8973 (mm) REVERT: x 145 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8151 (tt0) REVERT: y 63 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7931 (mm-30) REVERT: y 114 LYS cc_start: 0.9370 (ptpp) cc_final: 0.8849 (ptmm) REVERT: y 145 GLU cc_start: 0.8389 (OUTLIER) cc_final: 0.8053 (pp20) REVERT: z 183 ARG cc_start: 0.8148 (OUTLIER) cc_final: 0.7761 (mtt90) outliers start: 408 outliers final: 357 residues processed: 1357 average time/residue: 0.8719 time to fit residues: 2045.7261 Evaluate side-chains 1386 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 1010 time to evaluate : 8.959 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 46 MET Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 324 MET Chi-restraints excluded: chain I residue 325 ASP Chi-restraints excluded: chain I residue 346 ILE Chi-restraints excluded: chain J residue 1 GLU Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 260 ASN Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 85 ASP Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 260 ASN Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 325 ASP Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 42 THR Chi-restraints excluded: chain O residue 60 MET Chi-restraints excluded: chain O residue 70 VAL Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 1 GLU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 48 SER Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 260 ASN Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 91 MET Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 240 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 8 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 8 SER Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 325 ASP Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 95 LYS Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain W residue 325 ASP Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 248 GLU Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 185 ILE Chi-restraints excluded: chain Z residue 195 THR Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 30 ILE Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 91 TYR Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 194 GLU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 78 ASP Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 124 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 177 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 69 LYS Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 130 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 69 LYS Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain g residue 25 VAL Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 55 ASP Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 176 SER Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 38 ASN Chi-restraints excluded: chain k residue 69 LYS Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 124 SER Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 154 THR Chi-restraints excluded: chain l residue 176 SER Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 25 VAL Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 30 ILE Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 118 ASN Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 154 THR Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 176 SER Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 179 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 55 ASP Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 193 ASN Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 130 THR Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 167 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 167 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 130 THR Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 154 THR Chi-restraints excluded: chain z residue 7 LYS Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 183 ARG Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 790 optimal weight: 7.9990 chunk 510 optimal weight: 2.9990 chunk 763 optimal weight: 2.9990 chunk 384 optimal weight: 0.8980 chunk 251 optimal weight: 1.9990 chunk 247 optimal weight: 0.9990 chunk 812 optimal weight: 6.9990 chunk 870 optimal weight: 2.9990 chunk 631 optimal weight: 2.9990 chunk 119 optimal weight: 3.9990 chunk 1004 optimal weight: 4.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 121 ASN ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 62 GLN ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8724 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 : 0.004 0.045 100126 Z= 0.272 Angle : 0.556 13.515 135928 Z= 0.290 Chirality : 0.044 0.146 16042 Planarity : 0.003 0.050 18174 Dihedral : 4.742 57.744 14265 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 5.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.24 % Favored : 95.76 % Rotamer: Outliers : 4.13 % Allowed : 19.41 % Favored : 76.45 % 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: -0.90 (0.07), residues: 13130 helix: 1.95 (0.11), residues: 2184 sheet: -0.40 (0.08), residues: 3926 loop : -1.58 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP p 200 HIS 0.002 0.001 HIS d 141 PHE 0.015 0.001 PHE T 38 TYR 0.018 0.002 TYR x 191 ARG 0.004 0.000 ARG s 183 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1464 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 449 poor density : 1015 time to evaluate : 8.976 Fit side-chains revert: symmetry clash REVERT: A 223 MET cc_start: 0.8118 (mtp) cc_final: 0.7668 (mtp) REVERT: B 195 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8768 (t) REVERT: C 69 MET cc_start: 0.8731 (mmm) cc_final: 0.8462 (mmm) REVERT: D 95 LYS cc_start: 0.9135 (mmtt) cc_final: 0.8783 (mmtm) REVERT: D 344 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7652 (tm-30) REVERT: E 63 LYS cc_start: 0.9248 (mttt) cc_final: 0.8919 (mtpt) REVERT: F 233 LYS cc_start: 0.9134 (ptpt) cc_final: 0.8887 (ptmm) REVERT: G 198 ASP cc_start: 0.7599 (t70) cc_final: 0.6703 (t0) REVERT: G 233 LYS cc_start: 0.9242 (ptmt) cc_final: 0.9013 (ttmt) REVERT: G 327 MET cc_start: 0.8679 (OUTLIER) cc_final: 0.8194 (mtp) REVERT: G 344 GLU cc_start: 0.8285 (tm-30) cc_final: 0.7909 (tm-30) REVERT: I 155 GLU cc_start: 0.8610 (OUTLIER) cc_final: 0.8171 (mt-10) REVERT: I 198 ASP cc_start: 0.7171 (t70) cc_final: 0.6875 (t0) REVERT: I 342 LYS cc_start: 0.9186 (ttpt) cc_final: 0.8973 (ttpt) REVERT: J 1 GLU cc_start: 0.6845 (OUTLIER) cc_final: 0.6604 (pm20) REVERT: J 173 GLU cc_start: 0.7507 (tp30) cc_final: 0.7220 (tp30) REVERT: J 198 ASP cc_start: 0.6460 (t0) cc_final: 0.6018 (t0) REVERT: K 95 LYS cc_start: 0.9047 (mmtt) cc_final: 0.8735 (mmtm) REVERT: K 173 GLU cc_start: 0.7823 (tp30) cc_final: 0.7539 (tp30) REVERT: K 344 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7449 (tm-30) REVERT: L 63 LYS cc_start: 0.9186 (mttt) cc_final: 0.8777 (mtpt) REVERT: L 155 GLU cc_start: 0.8543 (OUTLIER) cc_final: 0.8167 (mt-10) REVERT: L 344 GLU cc_start: 0.8065 (tm-30) cc_final: 0.7725 (tm-30) REVERT: M 104 MET cc_start: 0.9044 (tpp) cc_final: 0.8452 (tpp) REVERT: M 260 ASN cc_start: 0.8368 (OUTLIER) cc_final: 0.7775 (p0) REVERT: O 173 GLU cc_start: 0.7704 (tp30) cc_final: 0.7471 (tp30) REVERT: O 342 LYS cc_start: 0.9005 (ttpp) cc_final: 0.8738 (ttpt) REVERT: P 223 MET cc_start: 0.8724 (tpp) cc_final: 0.8110 (mpp) REVERT: Q 173 GLU cc_start: 0.7905 (tp30) cc_final: 0.7683 (tp30) REVERT: R 223 MET cc_start: 0.8473 (tpp) cc_final: 0.8155 (mmm) REVERT: S 344 GLU cc_start: 0.7958 (tm-30) cc_final: 0.7419 (tm-30) REVERT: T 14 GLU cc_start: 0.8667 (pt0) cc_final: 0.8450 (pt0) REVERT: U 177 MET cc_start: 0.8436 (tpt) cc_final: 0.8208 (tpt) REVERT: V 27 ASP cc_start: 0.8589 (OUTLIER) cc_final: 0.8342 (t0) REVERT: V 95 LYS cc_start: 0.9173 (mmtt) cc_final: 0.8897 (mmtm) REVERT: V 344 GLU cc_start: 0.8361 (tm-30) cc_final: 0.8032 (tm-30) REVERT: W 60 MET cc_start: 0.9003 (ttm) cc_final: 0.8784 (ttm) REVERT: W 344 GLU cc_start: 0.7891 (tm-30) cc_final: 0.7551 (tm-30) REVERT: X 46 MET cc_start: 0.9052 (ttt) cc_final: 0.8849 (ttt) REVERT: X 63 LYS cc_start: 0.9117 (mttt) cc_final: 0.8908 (mtmm) REVERT: X 173 GLU cc_start: 0.7739 (tp30) cc_final: 0.7448 (tp30) REVERT: Y 14 GLU cc_start: 0.8451 (pt0) cc_final: 0.8193 (mt-10) REVERT: Y 69 MET cc_start: 0.8812 (mmm) cc_final: 0.7992 (mmt) REVERT: Y 95 LYS cc_start: 0.9103 (mmtt) cc_final: 0.8837 (mmtm) REVERT: Y 104 MET cc_start: 0.8709 (mmm) cc_final: 0.8336 (tpp) REVERT: Y 155 GLU cc_start: 0.8437 (pt0) cc_final: 0.8087 (mt-10) REVERT: Z 198 ASP cc_start: 0.6691 (t70) cc_final: 0.6276 (t0) REVERT: a 78 ASP cc_start: 0.8229 (p0) cc_final: 0.7667 (p0) REVERT: a 118 ASN cc_start: 0.8719 (OUTLIER) cc_final: 0.8234 (p0) REVERT: b 81 THR cc_start: 0.9470 (OUTLIER) cc_final: 0.9239 (p) REVERT: b 177 THR cc_start: 0.9218 (OUTLIER) cc_final: 0.8859 (t) REVERT: c 69 LYS cc_start: 0.8911 (OUTLIER) cc_final: 0.8674 (pttt) REVERT: c 193 ASN cc_start: 0.9379 (OUTLIER) cc_final: 0.9139 (t0) REVERT: d 53 ILE cc_start: 0.9578 (OUTLIER) cc_final: 0.9329 (mm) REVERT: e 53 ILE cc_start: 0.9558 (OUTLIER) cc_final: 0.9154 (mm) REVERT: e 121 ASN cc_start: 0.8591 (OUTLIER) cc_final: 0.8290 (t0) REVERT: e 183 ARG cc_start: 0.8386 (OUTLIER) cc_final: 0.8015 (mtt90) REVERT: f 53 ILE cc_start: 0.9519 (OUTLIER) cc_final: 0.9167 (mm) REVERT: f 80 LYS cc_start: 0.8540 (ptmm) cc_final: 0.8321 (ttpp) REVERT: g 38 ASN cc_start: 0.8146 (OUTLIER) cc_final: 0.7461 (t0) REVERT: h 104 GLU cc_start: 0.7226 (tm-30) cc_final: 0.6676 (tm-30) REVERT: h 114 LYS cc_start: 0.9378 (ptpp) cc_final: 0.9089 (ptpp) REVERT: i 104 GLU cc_start: 0.8106 (tp30) cc_final: 0.7566 (tm-30) REVERT: i 194 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7755 (mt-10) REVERT: i 198 MET cc_start: 0.8992 (ttp) cc_final: 0.8544 (mtp) REVERT: j 80 LYS cc_start: 0.8525 (ttpp) cc_final: 0.8248 (ttpp) REVERT: j 103 MET cc_start: 0.8595 (ttp) cc_final: 0.8215 (tmm) REVERT: j 114 LYS cc_start: 0.9128 (pttm) cc_final: 0.8897 (pttm) REVERT: k 103 MET cc_start: 0.8482 (ptm) cc_final: 0.8053 (tmm) REVERT: k 114 LYS cc_start: 0.8886 (ptmm) cc_final: 0.8598 (pttp) REVERT: k 185 GLU cc_start: 0.7952 (tt0) cc_final: 0.7565 (tt0) REVERT: k 211 MET cc_start: 0.6967 (mmt) cc_final: 0.6434 (mmm) REVERT: m 104 GLU cc_start: 0.7599 (mp0) cc_final: 0.7355 (mp0) REVERT: m 198 MET cc_start: 0.8810 (ttm) cc_final: 0.8448 (mtp) REVERT: n 104 GLU cc_start: 0.8147 (tm-30) cc_final: 0.7289 (tm-30) REVERT: p 104 GLU cc_start: 0.7742 (tm-30) cc_final: 0.7003 (tm-30) REVERT: p 145 GLU cc_start: 0.8668 (OUTLIER) cc_final: 0.8426 (pt0) REVERT: r 62 GLN cc_start: 0.8439 (tt0) cc_final: 0.8030 (pt0) REVERT: r 103 MET cc_start: 0.8091 (tmm) cc_final: 0.7743 (tmm) REVERT: s 114 LYS cc_start: 0.9320 (ptpp) cc_final: 0.9057 (pttp) REVERT: t 185 GLU cc_start: 0.8453 (tt0) cc_final: 0.8161 (tt0) REVERT: t 194 GLU cc_start: 0.8184 (mt-10) cc_final: 0.7949 (mt-10) REVERT: u 53 ILE cc_start: 0.9293 (OUTLIER) cc_final: 0.9006 (mm) REVERT: v 104 GLU cc_start: 0.7885 (mp0) cc_final: 0.7633 (mp0) REVERT: y 63 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7865 (mm-30) REVERT: y 103 MET cc_start: 0.8384 (ttp) cc_final: 0.8170 (ttp) REVERT: y 114 LYS cc_start: 0.9372 (ptpp) cc_final: 0.8870 (ptmm) REVERT: y 145 GLU cc_start: 0.8424 (OUTLIER) cc_final: 0.8092 (pp20) REVERT: y 211 MET cc_start: 0.6099 (mmt) cc_final: 0.5806 (mmm) REVERT: z 183 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7895 (mtt90) outliers start: 449 outliers final: 400 residues processed: 1370 average time/residue: 0.8562 time to fit residues: 2034.9270 Evaluate side-chains 1430 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 422 poor density : 1008 time to evaluate : 8.962 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 46 MET Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 185 ILE Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain C residue 8 SER Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 58 THR Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain D residue 260 ASN Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain G residue 327 MET Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain H residue 325 ASP Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 46 MET Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 324 MET Chi-restraints excluded: chain I residue 325 ASP Chi-restraints excluded: chain I residue 346 ILE Chi-restraints excluded: chain J residue 1 GLU Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 260 ASN Chi-restraints excluded: chain K residue 325 ASP Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 85 ASP Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 260 ASN Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 325 ASP Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 324 MET Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 42 THR Chi-restraints excluded: chain O residue 60 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 48 SER Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 177 MET Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 260 ASN Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 91 MET Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 240 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 185 ILE Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 327 MET Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 8 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 155 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 8 SER Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 325 ASP Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 29 THR Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain W residue 325 ASP Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 248 GLU Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 185 ILE Chi-restraints excluded: chain Z residue 195 THR Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 30 ILE Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 91 TYR Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 194 GLU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 78 ASP Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 114 LYS Chi-restraints excluded: chain b residue 124 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 177 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 69 LYS Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 124 SER Chi-restraints excluded: chain c residue 130 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain c residue 193 ASN Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 118 ASN Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 53 ILE Chi-restraints excluded: chain f residue 69 LYS Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain g residue 25 VAL Chi-restraints excluded: chain g residue 30 ILE Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 55 ASP Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 80 LYS Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 176 SER Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 69 LYS Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 124 SER Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 154 THR Chi-restraints excluded: chain l residue 167 THR Chi-restraints excluded: chain l residue 176 SER Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 25 VAL Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 30 ILE Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 118 ASN Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 176 SER Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 154 THR Chi-restraints excluded: chain o residue 176 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 176 SER Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 10 VAL Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 179 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 55 ASP Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 193 ASN Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 130 THR Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 167 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 145 GLU Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 167 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 130 THR Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 154 THR Chi-restraints excluded: chain z residue 7 LYS Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 80 LYS Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 176 SER Chi-restraints excluded: chain z residue 183 ARG Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1162 optimal weight: 1.9990 chunk 1224 optimal weight: 5.9990 chunk 1117 optimal weight: 4.9990 chunk 1190 optimal weight: 4.9990 chunk 716 optimal weight: 6.9990 chunk 518 optimal weight: 4.9990 chunk 935 optimal weight: 2.9990 chunk 365 optimal weight: 0.0980 chunk 1076 optimal weight: 0.0060 chunk 1126 optimal weight: 10.0000 chunk 1186 optimal weight: 8.9990 overall best weight: 2.0202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 121 ASN ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8725 moved from start: 0.3460 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 100126 Z= 0.279 Angle : 0.564 13.735 135928 Z= 0.294 Chirality : 0.044 0.147 16042 Planarity : 0.003 0.050 18174 Dihedral : 4.763 57.605 14265 Min Nonbonded Distance : 2.191 Molprobity Statistics. All-atom Clashscore : 5.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.29 % Favored : 95.71 % Rotamer: Outliers : 4.12 % Allowed : 19.67 % Favored : 76.21 % 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: -0.90 (0.07), residues: 13130 helix: 1.94 (0.11), residues: 2184 sheet: -0.41 (0.08), residues: 3926 loop : -1.58 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP p 200 HIS 0.002 0.001 HIS d 141 PHE 0.014 0.001 PHE T 38 TYR 0.017 0.002 TYR r 191 ARG 0.004 0.000 ARG s 183 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1452 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 448 poor density : 1004 time to evaluate : 9.245 Fit side-chains revert: symmetry clash REVERT: A 223 MET cc_start: 0.8124 (mtp) cc_final: 0.7669 (mtp) REVERT: B 195 THR cc_start: 0.9006 (OUTLIER) cc_final: 0.8768 (t) REVERT: C 69 MET cc_start: 0.8766 (mmm) cc_final: 0.8537 (mmm) REVERT: D 95 LYS cc_start: 0.9135 (mmtt) cc_final: 0.8780 (mmtm) REVERT: D 344 GLU cc_start: 0.8148 (tm-30) cc_final: 0.7650 (tm-30) REVERT: E 63 LYS cc_start: 0.9240 (mttt) cc_final: 0.8895 (mtpt) REVERT: E 95 LYS cc_start: 0.9099 (mmtp) cc_final: 0.8859 (mmmm) REVERT: F 233 LYS cc_start: 0.9129 (ptpt) cc_final: 0.8880 (ptmm) REVERT: G 233 LYS cc_start: 0.9239 (ptmt) cc_final: 0.9012 (ttmt) REVERT: G 327 MET cc_start: 0.8675 (OUTLIER) cc_final: 0.8203 (mtp) REVERT: G 344 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7906 (tm-30) REVERT: I 155 GLU cc_start: 0.8611 (OUTLIER) cc_final: 0.8171 (mt-10) REVERT: I 198 ASP cc_start: 0.7159 (t70) cc_final: 0.6848 (t0) REVERT: I 342 LYS cc_start: 0.9194 (ttpt) cc_final: 0.8985 (ttpt) REVERT: J 1 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.6575 (pm20) REVERT: J 173 GLU cc_start: 0.7511 (tp30) cc_final: 0.7224 (tp30) REVERT: J 198 ASP cc_start: 0.6442 (t0) cc_final: 0.6004 (t0) REVERT: K 95 LYS cc_start: 0.9051 (mmtt) cc_final: 0.8746 (mmtm) REVERT: K 173 GLU cc_start: 0.7838 (tp30) cc_final: 0.7561 (tp30) REVERT: L 63 LYS cc_start: 0.9186 (mttt) cc_final: 0.8778 (mtpt) REVERT: L 155 GLU cc_start: 0.8542 (OUTLIER) cc_final: 0.8157 (mt-10) REVERT: L 344 GLU cc_start: 0.8064 (tm-30) cc_final: 0.7717 (tm-30) REVERT: M 104 MET cc_start: 0.9043 (tpp) cc_final: 0.8433 (tpp) REVERT: M 260 ASN cc_start: 0.8354 (OUTLIER) cc_final: 0.7792 (p0) REVERT: O 173 GLU cc_start: 0.7714 (tp30) cc_final: 0.7483 (tp30) REVERT: P 223 MET cc_start: 0.8721 (tpp) cc_final: 0.8116 (mpp) REVERT: Q 173 GLU cc_start: 0.7910 (tp30) cc_final: 0.7695 (tp30) REVERT: R 223 MET cc_start: 0.8466 (tpp) cc_final: 0.8087 (mmm) REVERT: S 344 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7406 (tm-30) REVERT: T 14 GLU cc_start: 0.8664 (pt0) cc_final: 0.8447 (pt0) REVERT: V 8 SER cc_start: 0.8128 (OUTLIER) cc_final: 0.7854 (t) REVERT: V 27 ASP cc_start: 0.8581 (OUTLIER) cc_final: 0.8337 (t0) REVERT: V 95 LYS cc_start: 0.9174 (mmtt) cc_final: 0.8901 (mmtm) REVERT: V 344 GLU cc_start: 0.8363 (tm-30) cc_final: 0.8029 (tm-30) REVERT: W 60 MET cc_start: 0.9006 (ttm) cc_final: 0.8772 (ttm) REVERT: W 122 ILE cc_start: 0.9395 (mm) cc_final: 0.9180 (tt) REVERT: W 344 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7548 (tm-30) REVERT: X 46 MET cc_start: 0.9137 (ttt) cc_final: 0.8878 (ttt) REVERT: X 63 LYS cc_start: 0.9113 (mttt) cc_final: 0.8905 (mtmm) REVERT: X 173 GLU cc_start: 0.7801 (tp30) cc_final: 0.7487 (tp30) REVERT: Y 14 GLU cc_start: 0.8434 (pt0) cc_final: 0.8178 (mt-10) REVERT: Y 69 MET cc_start: 0.8809 (mmm) cc_final: 0.7993 (mmt) REVERT: Y 95 LYS cc_start: 0.9107 (mmtt) cc_final: 0.8844 (mmtm) REVERT: Y 104 MET cc_start: 0.8716 (mmm) cc_final: 0.8340 (tpp) REVERT: Y 155 GLU cc_start: 0.8406 (pt0) cc_final: 0.8166 (mt-10) REVERT: Z 198 ASP cc_start: 0.6808 (t70) cc_final: 0.6426 (t0) REVERT: a 78 ASP cc_start: 0.8245 (p0) cc_final: 0.7681 (p0) REVERT: a 118 ASN cc_start: 0.8726 (OUTLIER) cc_final: 0.8232 (p0) REVERT: b 81 THR cc_start: 0.9468 (OUTLIER) cc_final: 0.9236 (p) REVERT: b 118 ASN cc_start: 0.8670 (OUTLIER) cc_final: 0.8358 (p0) REVERT: b 177 THR cc_start: 0.9232 (OUTLIER) cc_final: 0.8857 (t) REVERT: c 69 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8639 (pttt) REVERT: c 193 ASN cc_start: 0.9382 (OUTLIER) cc_final: 0.9142 (t0) REVERT: d 53 ILE cc_start: 0.9582 (OUTLIER) cc_final: 0.9332 (mm) REVERT: e 53 ILE cc_start: 0.9555 (OUTLIER) cc_final: 0.9168 (mm) REVERT: e 121 ASN cc_start: 0.8580 (OUTLIER) cc_final: 0.8282 (t0) REVERT: e 183 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.7983 (mtt90) REVERT: f 53 ILE cc_start: 0.9518 (OUTLIER) cc_final: 0.9160 (mm) REVERT: f 80 LYS cc_start: 0.8548 (ptmm) cc_final: 0.8316 (ttpp) REVERT: f 194 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.8012 (tt0) REVERT: g 38 ASN cc_start: 0.8167 (OUTLIER) cc_final: 0.7642 (t0) REVERT: h 104 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6661 (tm-30) REVERT: h 114 LYS cc_start: 0.9373 (ptpp) cc_final: 0.9085 (ptpp) REVERT: i 104 GLU cc_start: 0.8014 (tp30) cc_final: 0.7498 (tm-30) REVERT: i 194 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7742 (mt-10) REVERT: j 80 LYS cc_start: 0.8537 (ttpp) cc_final: 0.8242 (ttpp) REVERT: j 103 MET cc_start: 0.8603 (ttp) cc_final: 0.8210 (tmm) REVERT: j 114 LYS cc_start: 0.9128 (pttm) cc_final: 0.8890 (pttm) REVERT: k 103 MET cc_start: 0.8480 (ptm) cc_final: 0.8199 (ppp) REVERT: k 114 LYS cc_start: 0.8777 (ptmm) cc_final: 0.8507 (pttp) REVERT: k 185 GLU cc_start: 0.7876 (tt0) cc_final: 0.7557 (tt0) REVERT: k 211 MET cc_start: 0.6702 (mmt) cc_final: 0.6275 (mmm) REVERT: l 104 GLU cc_start: 0.7778 (mp0) cc_final: 0.7541 (mp0) REVERT: m 104 GLU cc_start: 0.7593 (mp0) cc_final: 0.7338 (mp0) REVERT: m 198 MET cc_start: 0.8800 (ttm) cc_final: 0.8416 (mtp) REVERT: n 104 GLU cc_start: 0.8147 (tm-30) cc_final: 0.7357 (tm-30) REVERT: n 145 GLU cc_start: 0.8133 (OUTLIER) cc_final: 0.7412 (pp20) REVERT: p 104 GLU cc_start: 0.7744 (tm-30) cc_final: 0.7003 (tm-30) REVERT: p 145 GLU cc_start: 0.8667 (OUTLIER) cc_final: 0.8432 (pt0) REVERT: r 62 GLN cc_start: 0.8459 (tt0) cc_final: 0.8051 (pt0) REVERT: r 103 MET cc_start: 0.8112 (tmm) cc_final: 0.7761 (tmm) REVERT: s 114 LYS cc_start: 0.9322 (ptpp) cc_final: 0.9057 (pttp) REVERT: s 150 ILE cc_start: 0.8521 (OUTLIER) cc_final: 0.8281 (pt) REVERT: t 91 TYR cc_start: 0.5826 (m-10) cc_final: 0.5596 (m-10) REVERT: t 185 GLU cc_start: 0.8443 (tt0) cc_final: 0.8158 (tt0) REVERT: u 53 ILE cc_start: 0.9290 (OUTLIER) cc_final: 0.9007 (mm) REVERT: v 104 GLU cc_start: 0.7881 (mp0) cc_final: 0.7555 (mp0) REVERT: w 177 THR cc_start: 0.9610 (OUTLIER) cc_final: 0.9173 (t) REVERT: x 211 MET cc_start: 0.6361 (mmp) cc_final: 0.6069 (mmp) REVERT: y 63 GLU cc_start: 0.8088 (mm-30) cc_final: 0.7874 (mm-30) REVERT: y 103 MET cc_start: 0.8346 (ttp) cc_final: 0.8143 (ttp) REVERT: y 114 LYS cc_start: 0.9363 (ptpp) cc_final: 0.8863 (ptmm) REVERT: y 145 GLU cc_start: 0.8423 (OUTLIER) cc_final: 0.8095 (pp20) REVERT: y 211 MET cc_start: 0.6060 (mmt) cc_final: 0.5759 (mmm) REVERT: z 183 ARG cc_start: 0.8223 (OUTLIER) cc_final: 0.7894 (mtt90) outliers start: 448 outliers final: 403 residues processed: 1363 average time/residue: 0.8988 time to fit residues: 2129.6226 Evaluate side-chains 1430 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 431 poor density : 999 time to evaluate : 9.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 46 MET Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 185 ILE Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 325 ASP Chi-restraints excluded: chain C residue 8 SER Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 58 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 185 ILE Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain D residue 260 ASN Chi-restraints excluded: chain D residue 325 ASP Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 325 ASP Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain G residue 327 MET Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain H residue 260 ASN Chi-restraints excluded: chain H residue 325 ASP Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 46 MET Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 324 MET Chi-restraints excluded: chain I residue 325 ASP Chi-restraints excluded: chain I residue 346 ILE Chi-restraints excluded: chain J residue 1 GLU Chi-restraints excluded: chain J residue 8 SER Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 260 ASN Chi-restraints excluded: chain K residue 325 ASP Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 85 ASP Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 260 ASN Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 325 ASP Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 324 MET Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 42 THR Chi-restraints excluded: chain O residue 60 MET Chi-restraints excluded: chain O residue 85 ASP Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 48 SER Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 177 MET Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 260 ASN Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 42 THR Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 91 MET Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 240 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 327 MET Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 8 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 155 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 8 SER Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 8 SER Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 325 ASP Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 29 THR Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 70 VAL Chi-restraints excluded: chain W residue 95 LYS Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain W residue 325 ASP Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 248 GLU Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 185 ILE Chi-restraints excluded: chain Z residue 195 THR Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 30 ILE Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 91 TYR Chi-restraints excluded: chain a residue 118 ASN Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain a residue 194 GLU Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 78 ASP Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 114 LYS Chi-restraints excluded: chain b residue 118 ASN Chi-restraints excluded: chain b residue 124 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 177 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 69 LYS Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 124 SER Chi-restraints excluded: chain c residue 130 THR Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain c residue 193 ASN Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 53 ILE Chi-restraints excluded: chain f residue 69 LYS Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain f residue 194 GLU Chi-restraints excluded: chain g residue 25 VAL Chi-restraints excluded: chain g residue 30 ILE Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 55 ASP Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 30 ILE Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 176 SER Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 38 ASN Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 124 SER Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 154 THR Chi-restraints excluded: chain l residue 167 THR Chi-restraints excluded: chain l residue 176 SER Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 25 VAL Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 30 ILE Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 145 GLU Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 176 SER Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 154 THR Chi-restraints excluded: chain o residue 176 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 145 GLU Chi-restraints excluded: chain q residue 176 SER Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 10 VAL Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 179 VAL Chi-restraints excluded: chain s residue 10 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 46 GLU Chi-restraints excluded: chain s residue 55 ASP Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 130 THR Chi-restraints excluded: chain s residue 150 ILE Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 193 ASN Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 130 THR Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 167 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 145 GLU Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 167 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain x residue 10 VAL Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 81 THR Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 130 THR Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 154 THR Chi-restraints excluded: chain z residue 7 LYS Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 80 LYS Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 176 SER Chi-restraints excluded: chain z residue 183 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 782 optimal weight: 4.9990 chunk 1259 optimal weight: 0.9990 chunk 768 optimal weight: 10.0000 chunk 597 optimal weight: 1.9990 chunk 875 optimal weight: 2.9990 chunk 1321 optimal weight: 6.9990 chunk 1215 optimal weight: 1.9990 chunk 1051 optimal weight: 5.9990 chunk 109 optimal weight: 0.0770 chunk 812 optimal weight: 1.9990 chunk 645 optimal weight: 5.9990 overall best weight: 1.4146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 301 GLN ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 186 ASN ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 118 ASN ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** i 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8705 moved from start: 0.3518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 100126 Z= 0.209 Angle : 0.528 13.041 135928 Z= 0.274 Chirality : 0.043 0.142 16042 Planarity : 0.003 0.051 18174 Dihedral : 4.574 57.688 14263 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 5.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 3.92 % Allowed : 19.97 % Favored : 76.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.66 (0.07), residues: 13130 helix: 2.04 (0.11), residues: 2184 sheet: -0.21 (0.08), residues: 4264 loop : -1.48 (0.07), residues: 6682 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP p 200 HIS 0.001 0.000 HIS w 141 PHE 0.011 0.001 PHE T 38 TYR 0.014 0.001 TYR r 191 ARG 0.004 0.000 ARG x 183 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26260 Ramachandran restraints generated. 13130 Oldfield, 0 Emsley, 13130 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1441 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 426 poor density : 1015 time to evaluate : 9.224 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 223 MET cc_start: 0.8196 (mtp) cc_final: 0.7773 (mtp) REVERT: B 195 THR cc_start: 0.8996 (OUTLIER) cc_final: 0.8756 (t) REVERT: C 69 MET cc_start: 0.8729 (mmm) cc_final: 0.8518 (mmm) REVERT: D 95 LYS cc_start: 0.9124 (mmtt) cc_final: 0.8767 (mmtm) REVERT: D 344 GLU cc_start: 0.8238 (tm-30) cc_final: 0.7705 (tm-30) REVERT: E 63 LYS cc_start: 0.9232 (mttt) cc_final: 0.8887 (mtpt) REVERT: E 95 LYS cc_start: 0.9087 (mmtp) cc_final: 0.8852 (mmmm) REVERT: F 233 LYS cc_start: 0.9045 (ptpt) cc_final: 0.8824 (ptmm) REVERT: G 344 GLU cc_start: 0.8282 (tm-30) cc_final: 0.7908 (tm-30) REVERT: H 46 MET cc_start: 0.8654 (ttt) cc_final: 0.8380 (ttt) REVERT: I 155 GLU cc_start: 0.8601 (OUTLIER) cc_final: 0.8152 (mt-10) REVERT: I 198 ASP cc_start: 0.7119 (t70) cc_final: 0.6834 (t0) REVERT: I 342 LYS cc_start: 0.9180 (ttpt) cc_final: 0.8785 (ttpt) REVERT: J 1 GLU cc_start: 0.6824 (OUTLIER) cc_final: 0.6541 (pm20) REVERT: J 173 GLU cc_start: 0.7483 (tp30) cc_final: 0.7187 (tp30) REVERT: J 198 ASP cc_start: 0.6544 (t0) cc_final: 0.6173 (t0) REVERT: K 95 LYS cc_start: 0.9061 (mmtt) cc_final: 0.8752 (mmtm) REVERT: K 173 GLU cc_start: 0.7809 (tp30) cc_final: 0.7552 (tp30) REVERT: L 63 LYS cc_start: 0.9176 (mttt) cc_final: 0.8774 (mtpt) REVERT: L 155 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8156 (mt-10) REVERT: L 344 GLU cc_start: 0.8030 (tm-30) cc_final: 0.7674 (tm-30) REVERT: M 104 MET cc_start: 0.8930 (tpp) cc_final: 0.8370 (tpp) REVERT: M 260 ASN cc_start: 0.8292 (OUTLIER) cc_final: 0.7740 (p0) REVERT: O 173 GLU cc_start: 0.7717 (tp30) cc_final: 0.7481 (tp30) REVERT: O 327 MET cc_start: 0.8626 (ptp) cc_final: 0.8377 (ptm) REVERT: P 223 MET cc_start: 0.8693 (tpp) cc_final: 0.8099 (mpp) REVERT: Q 173 GLU cc_start: 0.7862 (tp30) cc_final: 0.7632 (tp30) REVERT: R 223 MET cc_start: 0.8444 (tpp) cc_final: 0.8069 (mmm) REVERT: S 344 GLU cc_start: 0.7894 (tm-30) cc_final: 0.7353 (tm-30) REVERT: T 14 GLU cc_start: 0.8646 (pt0) cc_final: 0.8433 (pt0) REVERT: V 27 ASP cc_start: 0.8569 (OUTLIER) cc_final: 0.8333 (t0) REVERT: V 95 LYS cc_start: 0.9176 (mmtt) cc_final: 0.8886 (mmtm) REVERT: V 344 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7979 (tm-30) REVERT: W 60 MET cc_start: 0.8999 (ttm) cc_final: 0.8772 (ttm) REVERT: W 122 ILE cc_start: 0.9375 (mm) cc_final: 0.9157 (tt) REVERT: X 63 LYS cc_start: 0.9106 (mttt) cc_final: 0.8899 (mtmm) REVERT: Y 14 GLU cc_start: 0.8402 (pt0) cc_final: 0.8173 (mt-10) REVERT: Y 69 MET cc_start: 0.8788 (mmm) cc_final: 0.8059 (mmt) REVERT: Y 95 LYS cc_start: 0.9114 (mmtt) cc_final: 0.8847 (mmtm) REVERT: Y 104 MET cc_start: 0.8719 (mmm) cc_final: 0.8356 (tpp) REVERT: Y 155 GLU cc_start: 0.8454 (pt0) cc_final: 0.8062 (mt-10) REVERT: Z 198 ASP cc_start: 0.6599 (t70) cc_final: 0.6213 (t0) REVERT: Z 223 MET cc_start: 0.8309 (mmm) cc_final: 0.7930 (mmm) REVERT: a 78 ASP cc_start: 0.8246 (p0) cc_final: 0.7576 (p0) REVERT: b 81 THR cc_start: 0.9342 (OUTLIER) cc_final: 0.9102 (p) REVERT: b 177 THR cc_start: 0.9209 (OUTLIER) cc_final: 0.8860 (t) REVERT: c 193 ASN cc_start: 0.9345 (OUTLIER) cc_final: 0.9131 (t0) REVERT: d 53 ILE cc_start: 0.9559 (OUTLIER) cc_final: 0.9299 (mm) REVERT: e 53 ILE cc_start: 0.9538 (OUTLIER) cc_final: 0.9144 (mm) REVERT: e 121 ASN cc_start: 0.8588 (OUTLIER) cc_final: 0.8307 (t0) REVERT: e 183 ARG cc_start: 0.8401 (OUTLIER) cc_final: 0.8012 (mtt90) REVERT: f 53 ILE cc_start: 0.9499 (OUTLIER) cc_final: 0.9136 (mm) REVERT: f 80 LYS cc_start: 0.8465 (ptmm) cc_final: 0.8248 (ttpp) REVERT: f 194 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8049 (tt0) REVERT: g 38 ASN cc_start: 0.8341 (OUTLIER) cc_final: 0.7837 (t0) REVERT: h 104 GLU cc_start: 0.7304 (tm-30) cc_final: 0.6782 (tm-30) REVERT: h 114 LYS cc_start: 0.9371 (ptpp) cc_final: 0.9081 (ptpp) REVERT: i 104 GLU cc_start: 0.8059 (tp30) cc_final: 0.7505 (tm-30) REVERT: j 80 LYS cc_start: 0.8460 (ttpp) cc_final: 0.8161 (ttpp) REVERT: j 103 MET cc_start: 0.8582 (ttp) cc_final: 0.8201 (tmm) REVERT: j 114 LYS cc_start: 0.9111 (pttm) cc_final: 0.8870 (pttm) REVERT: k 103 MET cc_start: 0.8437 (ptm) cc_final: 0.8196 (ppp) REVERT: k 114 LYS cc_start: 0.8759 (ptmm) cc_final: 0.8516 (pttp) REVERT: k 185 GLU cc_start: 0.7912 (tt0) cc_final: 0.7535 (tt0) REVERT: k 211 MET cc_start: 0.6694 (mmt) cc_final: 0.6191 (mmm) REVERT: l 145 GLU cc_start: 0.8251 (OUTLIER) cc_final: 0.7703 (tt0) REVERT: m 104 GLU cc_start: 0.7526 (mp0) cc_final: 0.7283 (mp0) REVERT: m 198 MET cc_start: 0.8819 (ttm) cc_final: 0.8425 (mtp) REVERT: n 104 GLU cc_start: 0.8179 (tm-30) cc_final: 0.7053 (tm-30) REVERT: p 104 GLU cc_start: 0.7712 (tm-30) cc_final: 0.7015 (tm-30) REVERT: p 145 GLU cc_start: 0.8628 (OUTLIER) cc_final: 0.8408 (pt0) REVERT: r 62 GLN cc_start: 0.8396 (tt0) cc_final: 0.8015 (pt0) REVERT: r 103 MET cc_start: 0.8132 (tmm) cc_final: 0.7773 (tmm) REVERT: s 114 LYS cc_start: 0.9308 (ptpp) cc_final: 0.9023 (pttp) REVERT: t 185 GLU cc_start: 0.8379 (tt0) cc_final: 0.8097 (tt0) REVERT: u 53 ILE cc_start: 0.9279 (OUTLIER) cc_final: 0.9044 (mm) REVERT: v 104 GLU cc_start: 0.7860 (mp0) cc_final: 0.7544 (mp0) REVERT: w 177 THR cc_start: 0.9549 (OUTLIER) cc_final: 0.9089 (t) REVERT: x 145 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.8149 (tt0) REVERT: x 211 MET cc_start: 0.6293 (mmp) cc_final: 0.6022 (mmp) REVERT: y 63 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7865 (mm-30) REVERT: y 114 LYS cc_start: 0.9382 (ptpp) cc_final: 0.8859 (ptmm) REVERT: y 145 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.8052 (pp20) REVERT: z 183 ARG cc_start: 0.8178 (OUTLIER) cc_final: 0.7822 (mtt90) outliers start: 426 outliers final: 381 residues processed: 1356 average time/residue: 0.8645 time to fit residues: 2047.0699 Evaluate side-chains 1408 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1004 time to evaluate : 9.160 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 108 LYS Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 185 ILE Chi-restraints excluded: chain A residue 195 THR Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 325 ASP Chi-restraints excluded: chain B residue 27 ASP Chi-restraints excluded: chain B residue 70 VAL Chi-restraints excluded: chain B residue 122 ILE Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 195 THR Chi-restraints excluded: chain B residue 240 THR Chi-restraints excluded: chain B residue 325 ASP Chi-restraints excluded: chain C residue 8 SER Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 70 VAL Chi-restraints excluded: chain C residue 173 GLU Chi-restraints excluded: chain C residue 195 THR Chi-restraints excluded: chain C residue 260 ASN Chi-restraints excluded: chain D residue 58 THR Chi-restraints excluded: chain D residue 61 GLN Chi-restraints excluded: chain D residue 91 MET Chi-restraints excluded: chain D residue 185 ILE Chi-restraints excluded: chain D residue 195 THR Chi-restraints excluded: chain D residue 240 THR Chi-restraints excluded: chain D residue 248 GLU Chi-restraints excluded: chain D residue 325 ASP Chi-restraints excluded: chain E residue 8 SER Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain E residue 195 THR Chi-restraints excluded: chain E residue 260 ASN Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 325 ASP Chi-restraints excluded: chain F residue 1 GLU Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 195 THR Chi-restraints excluded: chain F residue 260 ASN Chi-restraints excluded: chain G residue 108 LYS Chi-restraints excluded: chain G residue 155 GLU Chi-restraints excluded: chain G residue 185 ILE Chi-restraints excluded: chain G residue 195 THR Chi-restraints excluded: chain G residue 240 THR Chi-restraints excluded: chain G residue 325 ASP Chi-restraints excluded: chain H residue 195 THR Chi-restraints excluded: chain H residue 240 THR Chi-restraints excluded: chain I residue 42 THR Chi-restraints excluded: chain I residue 46 MET Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 91 MET Chi-restraints excluded: chain I residue 155 GLU Chi-restraints excluded: chain I residue 260 ASN Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 324 MET Chi-restraints excluded: chain I residue 325 ASP Chi-restraints excluded: chain I residue 346 ILE Chi-restraints excluded: chain J residue 1 GLU Chi-restraints excluded: chain J residue 105 THR Chi-restraints excluded: chain J residue 185 ILE Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 206 VAL Chi-restraints excluded: chain J residue 223 MET Chi-restraints excluded: chain J residue 240 THR Chi-restraints excluded: chain J residue 260 ASN Chi-restraints excluded: chain J residue 325 ASP Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain K residue 260 ASN Chi-restraints excluded: chain K residue 325 ASP Chi-restraints excluded: chain L residue 46 MET Chi-restraints excluded: chain L residue 58 THR Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 122 ILE Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 248 GLU Chi-restraints excluded: chain L residue 260 ASN Chi-restraints excluded: chain L residue 325 ASP Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 185 ILE Chi-restraints excluded: chain M residue 260 ASN Chi-restraints excluded: chain M residue 300 LEU Chi-restraints excluded: chain M residue 346 ILE Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 240 THR Chi-restraints excluded: chain N residue 260 ASN Chi-restraints excluded: chain N residue 324 MET Chi-restraints excluded: chain N residue 325 ASP Chi-restraints excluded: chain O residue 42 THR Chi-restraints excluded: chain O residue 60 MET Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 155 GLU Chi-restraints excluded: chain O residue 195 THR Chi-restraints excluded: chain O residue 240 THR Chi-restraints excluded: chain O residue 260 ASN Chi-restraints excluded: chain O residue 300 LEU Chi-restraints excluded: chain P residue 42 THR Chi-restraints excluded: chain P residue 48 SER Chi-restraints excluded: chain P residue 60 MET Chi-restraints excluded: chain P residue 122 ILE Chi-restraints excluded: chain P residue 155 GLU Chi-restraints excluded: chain P residue 177 MET Chi-restraints excluded: chain P residue 195 THR Chi-restraints excluded: chain P residue 260 ASN Chi-restraints excluded: chain P residue 325 ASP Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 91 MET Chi-restraints excluded: chain Q residue 185 ILE Chi-restraints excluded: chain Q residue 240 THR Chi-restraints excluded: chain Q residue 260 ASN Chi-restraints excluded: chain Q residue 325 ASP Chi-restraints excluded: chain Q residue 327 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 122 ILE Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain R residue 260 ASN Chi-restraints excluded: chain R residue 327 MET Chi-restraints excluded: chain R residue 346 ILE Chi-restraints excluded: chain S residue 8 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 91 MET Chi-restraints excluded: chain S residue 155 GLU Chi-restraints excluded: chain S residue 195 THR Chi-restraints excluded: chain S residue 260 ASN Chi-restraints excluded: chain T residue 1 GLU Chi-restraints excluded: chain T residue 60 MET Chi-restraints excluded: chain T residue 85 ASP Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 195 THR Chi-restraints excluded: chain T residue 260 ASN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain U residue 8 SER Chi-restraints excluded: chain U residue 195 THR Chi-restraints excluded: chain U residue 240 THR Chi-restraints excluded: chain U residue 260 ASN Chi-restraints excluded: chain U residue 325 ASP Chi-restraints excluded: chain V residue 1 GLU Chi-restraints excluded: chain V residue 27 ASP Chi-restraints excluded: chain V residue 91 MET Chi-restraints excluded: chain V residue 195 THR Chi-restraints excluded: chain V residue 240 THR Chi-restraints excluded: chain V residue 260 ASN Chi-restraints excluded: chain V residue 325 ASP Chi-restraints excluded: chain V residue 346 ILE Chi-restraints excluded: chain W residue 29 THR Chi-restraints excluded: chain W residue 58 THR Chi-restraints excluded: chain W residue 95 LYS Chi-restraints excluded: chain W residue 96 SER Chi-restraints excluded: chain W residue 155 GLU Chi-restraints excluded: chain W residue 185 ILE Chi-restraints excluded: chain W residue 195 THR Chi-restraints excluded: chain W residue 240 THR Chi-restraints excluded: chain W residue 260 ASN Chi-restraints excluded: chain W residue 325 ASP Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 195 THR Chi-restraints excluded: chain X residue 260 ASN Chi-restraints excluded: chain X residue 325 ASP Chi-restraints excluded: chain Y residue 91 MET Chi-restraints excluded: chain Y residue 195 THR Chi-restraints excluded: chain Y residue 240 THR Chi-restraints excluded: chain Y residue 260 ASN Chi-restraints excluded: chain Y residue 300 LEU Chi-restraints excluded: chain Y residue 325 ASP Chi-restraints excluded: chain Z residue 91 MET Chi-restraints excluded: chain Z residue 155 GLU Chi-restraints excluded: chain Z residue 185 ILE Chi-restraints excluded: chain Z residue 195 THR Chi-restraints excluded: chain Z residue 240 THR Chi-restraints excluded: chain Z residue 300 LEU Chi-restraints excluded: chain Z residue 325 ASP Chi-restraints excluded: chain a residue 30 ILE Chi-restraints excluded: chain a residue 37 ILE Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 91 TYR Chi-restraints excluded: chain a residue 167 THR Chi-restraints excluded: chain a residue 177 THR Chi-restraints excluded: chain b residue 30 ILE Chi-restraints excluded: chain b residue 37 ILE Chi-restraints excluded: chain b residue 78 ASP Chi-restraints excluded: chain b residue 81 THR Chi-restraints excluded: chain b residue 124 SER Chi-restraints excluded: chain b residue 130 THR Chi-restraints excluded: chain b residue 145 GLU Chi-restraints excluded: chain b residue 167 THR Chi-restraints excluded: chain b residue 177 THR Chi-restraints excluded: chain c residue 30 ILE Chi-restraints excluded: chain c residue 37 ILE Chi-restraints excluded: chain c residue 88 VAL Chi-restraints excluded: chain c residue 124 SER Chi-restraints excluded: chain c residue 167 THR Chi-restraints excluded: chain c residue 177 THR Chi-restraints excluded: chain c residue 193 ASN Chi-restraints excluded: chain d residue 10 VAL Chi-restraints excluded: chain d residue 23 VAL Chi-restraints excluded: chain d residue 30 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 53 ILE Chi-restraints excluded: chain d residue 88 VAL Chi-restraints excluded: chain d residue 118 ASN Chi-restraints excluded: chain d residue 122 THR Chi-restraints excluded: chain d residue 124 SER Chi-restraints excluded: chain d residue 145 GLU Chi-restraints excluded: chain d residue 167 THR Chi-restraints excluded: chain e residue 30 ILE Chi-restraints excluded: chain e residue 37 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain e residue 88 VAL Chi-restraints excluded: chain e residue 95 LEU Chi-restraints excluded: chain e residue 120 SER Chi-restraints excluded: chain e residue 121 ASN Chi-restraints excluded: chain e residue 150 ILE Chi-restraints excluded: chain e residue 183 ARG Chi-restraints excluded: chain f residue 37 ILE Chi-restraints excluded: chain f residue 53 ILE Chi-restraints excluded: chain f residue 69 LYS Chi-restraints excluded: chain f residue 81 THR Chi-restraints excluded: chain f residue 118 ASN Chi-restraints excluded: chain f residue 120 SER Chi-restraints excluded: chain f residue 194 GLU Chi-restraints excluded: chain g residue 25 VAL Chi-restraints excluded: chain g residue 30 ILE Chi-restraints excluded: chain g residue 37 ILE Chi-restraints excluded: chain g residue 38 ASN Chi-restraints excluded: chain g residue 55 ASP Chi-restraints excluded: chain g residue 91 TYR Chi-restraints excluded: chain g residue 103 MET Chi-restraints excluded: chain g residue 143 VAL Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain g residue 150 ILE Chi-restraints excluded: chain g residue 167 THR Chi-restraints excluded: chain g residue 174 VAL Chi-restraints excluded: chain g residue 177 THR Chi-restraints excluded: chain h residue 30 ILE Chi-restraints excluded: chain h residue 37 ILE Chi-restraints excluded: chain h residue 88 VAL Chi-restraints excluded: chain h residue 124 SER Chi-restraints excluded: chain h residue 145 GLU Chi-restraints excluded: chain h residue 167 THR Chi-restraints excluded: chain h residue 177 THR Chi-restraints excluded: chain i residue 23 VAL Chi-restraints excluded: chain i residue 37 ILE Chi-restraints excluded: chain i residue 81 THR Chi-restraints excluded: chain i residue 88 VAL Chi-restraints excluded: chain i residue 91 TYR Chi-restraints excluded: chain i residue 124 SER Chi-restraints excluded: chain i residue 145 GLU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain i residue 167 THR Chi-restraints excluded: chain i residue 174 VAL Chi-restraints excluded: chain i residue 176 SER Chi-restraints excluded: chain i residue 177 THR Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 95 LEU Chi-restraints excluded: chain j residue 124 SER Chi-restraints excluded: chain j residue 167 THR Chi-restraints excluded: chain j residue 174 VAL Chi-restraints excluded: chain k residue 7 LYS Chi-restraints excluded: chain k residue 23 VAL Chi-restraints excluded: chain k residue 37 ILE Chi-restraints excluded: chain k residue 38 ASN Chi-restraints excluded: chain k residue 69 LYS Chi-restraints excluded: chain k residue 81 THR Chi-restraints excluded: chain k residue 88 VAL Chi-restraints excluded: chain k residue 121 ASN Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain k residue 167 THR Chi-restraints excluded: chain k residue 174 VAL Chi-restraints excluded: chain l residue 23 VAL Chi-restraints excluded: chain l residue 30 ILE Chi-restraints excluded: chain l residue 37 ILE Chi-restraints excluded: chain l residue 59 ILE Chi-restraints excluded: chain l residue 88 VAL Chi-restraints excluded: chain l residue 95 LEU Chi-restraints excluded: chain l residue 145 GLU Chi-restraints excluded: chain l residue 154 THR Chi-restraints excluded: chain l residue 167 THR Chi-restraints excluded: chain l residue 176 SER Chi-restraints excluded: chain l residue 177 THR Chi-restraints excluded: chain m residue 10 VAL Chi-restraints excluded: chain m residue 25 VAL Chi-restraints excluded: chain m residue 30 ILE Chi-restraints excluded: chain m residue 37 ILE Chi-restraints excluded: chain m residue 86 ASP Chi-restraints excluded: chain m residue 121 ASN Chi-restraints excluded: chain m residue 124 SER Chi-restraints excluded: chain m residue 130 THR Chi-restraints excluded: chain m residue 145 GLU Chi-restraints excluded: chain m residue 167 THR Chi-restraints excluded: chain n residue 23 VAL Chi-restraints excluded: chain n residue 30 ILE Chi-restraints excluded: chain n residue 37 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 88 VAL Chi-restraints excluded: chain n residue 124 SER Chi-restraints excluded: chain n residue 167 THR Chi-restraints excluded: chain n residue 176 SER Chi-restraints excluded: chain n residue 177 THR Chi-restraints excluded: chain o residue 30 ILE Chi-restraints excluded: chain o residue 37 ILE Chi-restraints excluded: chain o residue 88 VAL Chi-restraints excluded: chain o residue 91 TYR Chi-restraints excluded: chain o residue 118 ASN Chi-restraints excluded: chain o residue 121 ASN Chi-restraints excluded: chain o residue 124 SER Chi-restraints excluded: chain o residue 176 SER Chi-restraints excluded: chain o residue 177 THR Chi-restraints excluded: chain p residue 30 ILE Chi-restraints excluded: chain p residue 37 ILE Chi-restraints excluded: chain p residue 81 THR Chi-restraints excluded: chain p residue 91 TYR Chi-restraints excluded: chain p residue 124 SER Chi-restraints excluded: chain p residue 145 GLU Chi-restraints excluded: chain p residue 167 THR Chi-restraints excluded: chain q residue 10 VAL Chi-restraints excluded: chain q residue 23 VAL Chi-restraints excluded: chain q residue 30 ILE Chi-restraints excluded: chain q residue 37 ILE Chi-restraints excluded: chain q residue 95 LEU Chi-restraints excluded: chain q residue 121 ASN Chi-restraints excluded: chain q residue 124 SER Chi-restraints excluded: chain q residue 176 SER Chi-restraints excluded: chain q residue 177 THR Chi-restraints excluded: chain r residue 10 VAL Chi-restraints excluded: chain r residue 30 ILE Chi-restraints excluded: chain r residue 37 ILE Chi-restraints excluded: chain r residue 88 VAL Chi-restraints excluded: chain r residue 124 SER Chi-restraints excluded: chain r residue 145 GLU Chi-restraints excluded: chain r residue 179 VAL Chi-restraints excluded: chain s residue 30 ILE Chi-restraints excluded: chain s residue 37 ILE Chi-restraints excluded: chain s residue 55 ASP Chi-restraints excluded: chain s residue 88 VAL Chi-restraints excluded: chain s residue 176 SER Chi-restraints excluded: chain s residue 177 THR Chi-restraints excluded: chain s residue 193 ASN Chi-restraints excluded: chain t residue 30 ILE Chi-restraints excluded: chain t residue 37 ILE Chi-restraints excluded: chain t residue 81 THR Chi-restraints excluded: chain t residue 88 VAL Chi-restraints excluded: chain t residue 114 LYS Chi-restraints excluded: chain t residue 130 THR Chi-restraints excluded: chain t residue 145 GLU Chi-restraints excluded: chain t residue 154 THR Chi-restraints excluded: chain t residue 167 THR Chi-restraints excluded: chain t residue 174 VAL Chi-restraints excluded: chain u residue 23 VAL Chi-restraints excluded: chain u residue 30 ILE Chi-restraints excluded: chain u residue 37 ILE Chi-restraints excluded: chain u residue 53 ILE Chi-restraints excluded: chain u residue 55 ASP Chi-restraints excluded: chain u residue 78 ASP Chi-restraints excluded: chain u residue 88 VAL Chi-restraints excluded: chain u residue 120 SER Chi-restraints excluded: chain u residue 121 ASN Chi-restraints excluded: chain u residue 122 THR Chi-restraints excluded: chain u residue 145 GLU Chi-restraints excluded: chain u residue 154 THR Chi-restraints excluded: chain u residue 167 THR Chi-restraints excluded: chain u residue 174 VAL Chi-restraints excluded: chain u residue 177 THR Chi-restraints excluded: chain v residue 30 ILE Chi-restraints excluded: chain v residue 37 ILE Chi-restraints excluded: chain v residue 46 GLU Chi-restraints excluded: chain v residue 154 THR Chi-restraints excluded: chain v residue 167 THR Chi-restraints excluded: chain v residue 174 VAL Chi-restraints excluded: chain w residue 23 VAL Chi-restraints excluded: chain w residue 30 ILE Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 85 PHE Chi-restraints excluded: chain w residue 88 VAL Chi-restraints excluded: chain w residue 95 LEU Chi-restraints excluded: chain w residue 124 SER Chi-restraints excluded: chain w residue 145 GLU Chi-restraints excluded: chain w residue 167 THR Chi-restraints excluded: chain w residue 177 THR Chi-restraints excluded: chain x residue 23 VAL Chi-restraints excluded: chain x residue 37 ILE Chi-restraints excluded: chain x residue 88 VAL Chi-restraints excluded: chain x residue 124 SER Chi-restraints excluded: chain x residue 130 THR Chi-restraints excluded: chain x residue 145 GLU Chi-restraints excluded: chain x residue 167 THR Chi-restraints excluded: chain x residue 177 THR Chi-restraints excluded: chain y residue 37 ILE Chi-restraints excluded: chain y residue 88 VAL Chi-restraints excluded: chain y residue 95 LEU Chi-restraints excluded: chain y residue 121 ASN Chi-restraints excluded: chain y residue 124 SER Chi-restraints excluded: chain y residue 130 THR Chi-restraints excluded: chain y residue 145 GLU Chi-restraints excluded: chain y residue 154 THR Chi-restraints excluded: chain z residue 7 LYS Chi-restraints excluded: chain z residue 23 VAL Chi-restraints excluded: chain z residue 30 ILE Chi-restraints excluded: chain z residue 37 ILE Chi-restraints excluded: chain z residue 59 ILE Chi-restraints excluded: chain z residue 81 THR Chi-restraints excluded: chain z residue 95 LEU Chi-restraints excluded: chain z residue 167 THR Chi-restraints excluded: chain z residue 176 SER Chi-restraints excluded: chain z residue 183 ARG Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 835 optimal weight: 5.9990 chunk 1120 optimal weight: 3.9990 chunk 322 optimal weight: 8.9990 chunk 969 optimal weight: 0.4980 chunk 155 optimal weight: 3.9990 chunk 292 optimal weight: 7.9990 chunk 1053 optimal weight: 5.9990 chunk 440 optimal weight: 2.9990 chunk 1081 optimal weight: 10.0000 chunk 133 optimal weight: 6.9990 chunk 194 optimal weight: 0.0670 overall best weight: 2.3124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 11 GLN ** e 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 118 ASN ** f 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 197 ASN ** j 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 121 ASN ** l 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** y 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2814 r_free = 0.2814 target = 0.057979 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2582 r_free = 0.2582 target = 0.048589 restraints weight = 300710.502| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2623 r_free = 0.2623 target = 0.050217 restraints weight = 138573.238| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.2651 r_free = 0.2651 target = 0.051300 restraints weight = 82961.797| |-----------------------------------------------------------------------------| r_work (final): 0.2647 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8774 moved from start: 0.3496 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 100126 Z= 0.316 Angle : 0.587 13.243 135928 Z= 0.306 Chirality : 0.045 0.148 16042 Planarity : 0.004 0.050 18174 Dihedral : 4.824 57.531 14263 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 4.01 % Allowed : 20.05 % Favored : 75.94 % 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: -0.92 (0.07), residues: 13130 helix: 1.91 (0.11), residues: 2184 sheet: -0.41 (0.08), residues: 3926 loop : -1.59 (0.07), residues: 7020 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP p 200 HIS 0.002 0.001 HIS d 141 PHE 0.014 0.001 PHE T 38 TYR 0.020 0.002 TYR e 39 ARG 0.004 0.000 ARG q 49 =============================================================================== Job complete usr+sys time: 28740.74 seconds wall clock time: 501 minutes 34.70 seconds (30094.70 seconds total)